********------ parameter change ------*********** ntail = 300 ********------ parameter change ------*********** finish = 20 ********------ parameter change ------*********** solver = CTQMC ********------ parameter change ------*********** wbroad = 0.005 ********------ parameter change ------*********** saver = 1.0 ********------ parameter change ------*********** max_lda_iterations = 20 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[4, 5, 6, 7, 8], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [40, '# Number of Matsubara frequency points sampled'], 'aom': [5, '# Number of frequency points used to determin the value of sigma at nom'], 'M': [10000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [38.683333330000004, '# Inverse temperature'], 'U': [8.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [1000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [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 ------*********** kbroad = 0.1 ********------ parameter change ------*********** fh_info = ********------ parameter change ------*********** recomputeEF = 2 ********------ parameter change ------*********** max_dmft_iterations = 2 ***** Reading Structure file ***** Number of sorts, nat= 2 unit vectors (a,b,c) are 8.145 8.145 8.145 angles betwen unit vectors are [ 90. 90. 90.] ---- over all types and atoms ---- ---------- atom type 0 ------------ iatnr= 1 Position inside the unit cell, pos= [0.0, 0.0, 0.0] Number of atoms of this type, mult= 1 Symmetry of the atom, isplit= 2 --------- Information about the current type ------------- aname= Fe1 Znuc= 26.0 Rmt= 2.11 RotLoc= [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] ----------------------------------------------------------- ---------- atom type 1 ------------ iatnr= 2 Position inside the unit cell, pos= [0.5, 0.5, 0.5] Number of atoms of this type, mult= 1 Symmetry of the atom, isplit= 2 --------- Information about the current type ------------- aname= O 1 Znuc= 8.0 Rmt= 1.7 RotLoc= [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] ----------------------------------------------------------- Z= [26.0, 8.0] Znucs= {1: 26} iSiginds= {0: [[1, 0, 0, 0, 0], [0, 1, 0, 0, 0], [0, 0, 2, 0, 0], [0, 0, 0, 2, 0], [0, 0, 0, 0, 2]]} Impurity-lattice connection: icols_ind= {0: [1]} --------- Preparing GF calculation --------- /home/haule/dmft_w2k/bin/x_dmft.py -d dmft0 >> dmft0_info.out 2>&1 --------- Preparing GF calculation --------- /home/haule/dmft_w2k/bin/x_dmft.py -d dmft1 >> dmft1_info.out 2>&1 --------- Preparing CHR calculation --------- /home/haule/dmft_w2k/bin/x_dmft.py -d -m 2 -x 1.0 dmft2 >> ksum_info.out 2>&1 lapw0: /home/haule/wien/x -f FeO lapw0 lapw1: /home/haule/wien/x -f FeO lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 40 -t 300 case=FeO, nom=40, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [42.902007533597093, 41.880144319210373] Edc= [42.024999999999999, 42.024999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20967 -np 64 -machinefile /tmp/45967.1.wp7_hp/machines ./dmft dmft1.def >> dmft1_info.out 0.00user 0.00system 0:01.38elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+2886minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 1.0 case=FeO, indlt=FeO.dlt?, outdlt=imp.?/Delta.imp, inE=FeO.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2]} cols= {1: [1, 2]} allcols= [1 2] noccur= [1 1] icix=1 reading from: FeO.dlt1 cols= [1, 2] icix=0 saving into: imp.0/Delta.imp cols= [1, 2] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-43.31833762 -43.79467843] Edc= [ 42.025 42.025] ncorr= 6.14093583599 /home/haule/dmft_w2k/bin/sgather.py case=FeO, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2]} cols= {1: [1, 2]} icix=0 reading from: imp.0/sig.out cols= [1, 2] ------- DMFT part of the step # 0 done --------- ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[4, 5, 6, 7, 8], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [40, '# Number of Matsubara frequency points sampled'], 'aom': [5, '# Number of frequency points used to determin the value of sigma at nom'], 'M': [10000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [38.683333330000004, '# Inverse temperature'], 'U': [8.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [1000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/haule/dmft_w2k/bin/ssplit.py -n 40 -t 300 case=FeO, nom=40, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [42.893124578120307, 41.86988758104772] Edc= [42.024999999999999, 42.024999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20967 -np 64 -machinefile /tmp/45967.1.wp7_hp/machines ./dmft dmft1.def >> dmft1_info.out 0.00user 0.02system 0:00.92elapsed 2%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+2893minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 1.0 case=FeO, indlt=FeO.dlt?, outdlt=imp.?/Delta.imp, inE=FeO.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2]} cols= {1: [1, 2]} allcols= [1 2] noccur= [1 1] icix=1 reading from: FeO.dlt1 cols= [1, 2] icix=0 saving into: imp.0/Delta.imp cols= [1, 2] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-43.31834231 -43.79470107] Edc= [ 42.025 42.025] ncorr= 6.13943217127 /home/haule/dmft_w2k/bin/sgather.py case=FeO, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2]} cols= {1: [1, 2]} icix=0 reading from: imp.0/sig.out cols= [1, 2] ------- DMFT part of the step # 1 done --------- Averaging over the following self-energies ['sig.inp.1.2', 'sig.inp.1.1'] saverage.py -o sig.inp sig.inp.1.2 sig.inp.1.1 /bin/sh: saverage.py: command not found /home/haule/dmft_w2k/bin/ssplit.py -n 40 -t 300 case=FeO, nom=40, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [42.892696395577033, 41.869693183350321] Edc= [42.024999999999999, 42.024999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20967 -np 64 -machinefile /tmp/45967.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f FeO lcore mixer: /home/haule/wien/x -f FeO mixer ------- LDA(charge) step 0 0 done --------- lapw0: /home/haule/wien/x -f FeO lapw0 lapw1: /home/haule/wien/x -f FeO lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 40 -t 300 case=FeO, nom=40, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [42.892696395577033, 41.869693183350321] Edc= [42.024999999999999, 42.024999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20967 -np 64 -machinefile /tmp/45967.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f FeO lcore mixer: /home/haule/wien/x -f FeO mixer ------- LDA(charge) step 1 0 done --------- lapw0: /home/haule/wien/x -f FeO lapw0 lapw1: /home/haule/wien/x -f FeO lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 40 -t 300 case=FeO, nom=40, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [42.892696395577033, 41.869693183350321] Edc= [42.024999999999999, 42.024999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20967 -np 64 -machinefile /tmp/45967.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f FeO lcore mixer: /home/haule/wien/x -f FeO mixer ------- LDA(charge) step 2 0 done --------- lapw0: /home/haule/wien/x -f FeO lapw0 lapw1: /home/haule/wien/x -f FeO lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 40 -t 300 case=FeO, nom=40, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [42.892696395577033, 41.869693183350321] Edc= [42.024999999999999, 42.024999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20967 -np 64 -machinefile /tmp/45967.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f FeO lcore mixer: /home/haule/wien/x -f FeO mixer ------- LDA(charge) step 3 0 done --------- lapw0: /home/haule/wien/x -f FeO lapw0 lapw1: /home/haule/wien/x -f FeO lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 40 -t 300 case=FeO, nom=40, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [42.892696395577033, 41.869693183350321] Edc= [42.024999999999999, 42.024999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20967 -np 64 -machinefile /tmp/45967.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f FeO lcore mixer: /home/haule/wien/x -f FeO mixer ------- LDA(charge) step 4 0 done --------- lapw0: /home/haule/wien/x -f FeO lapw0 lapw1: /home/haule/wien/x -f FeO lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 40 -t 300 case=FeO, nom=40, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [42.892696395577033, 41.869693183350321] Edc= [42.024999999999999, 42.024999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20967 -np 64 -machinefile /tmp/45967.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f FeO lcore mixer: /home/haule/wien/x -f FeO mixer ------- LDA(charge) step 5 0 done --------- lapw0: /home/haule/wien/x -f FeO lapw0 lapw1: /home/haule/wien/x -f FeO lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 40 -t 300 case=FeO, nom=40, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [42.892696395577033, 41.869693183350321] Edc= [42.024999999999999, 42.024999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20967 -np 64 -machinefile /tmp/45967.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f FeO lcore mixer: /home/haule/wien/x -f FeO mixer ------- LDA(charge) step 6 0 done --------- lapw0: /home/haule/wien/x -f FeO lapw0 lapw1: /home/haule/wien/x -f FeO lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 40 -t 300 case=FeO, nom=40, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [42.892696395577033, 41.869693183350321] Edc= [42.024999999999999, 42.024999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20967 -np 64 -machinefile /tmp/45967.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f FeO lcore mixer: /home/haule/wien/x -f FeO mixer ------- LDA(charge) step 7 0 done --------- lapw0: /home/haule/wien/x -f FeO lapw0 lapw1: /home/haule/wien/x -f FeO lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 40 -t 300 case=FeO, nom=40, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [42.892696395577033, 41.869693183350321] Edc= [42.024999999999999, 42.024999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20967 -np 64 -machinefile /tmp/45967.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f FeO lcore mixer: /home/haule/wien/x -f FeO mixer ------- LDA(charge) step 8 0 done --------- lapw0: /home/haule/wien/x -f FeO lapw0 lapw1: /home/haule/wien/x -f FeO lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 40 -t 300 case=FeO, nom=40, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [42.892696395577033, 41.869693183350321] Edc= [42.024999999999999, 42.024999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20967 -np 64 -machinefile /tmp/45967.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f FeO lcore mixer: /home/haule/wien/x -f FeO mixer ------- LDA(charge) step 9 0 done --------- lapw0: /home/haule/wien/x -f FeO lapw0 lapw1: /home/haule/wien/x -f FeO lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 40 -t 300 case=FeO, nom=40, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [42.892696395577033, 41.869693183350321] Edc= [42.024999999999999, 42.024999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20967 -np 64 -machinefile /tmp/45967.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f FeO lcore mixer: /home/haule/wien/x -f FeO mixer ------- LDA(charge) step 10 0 done --------- lapw0: /home/haule/wien/x -f FeO lapw0 lapw1: /home/haule/wien/x -f FeO lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 40 -t 300 case=FeO, nom=40, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [42.892696395577033, 41.869693183350321] Edc= [42.024999999999999, 42.024999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20967 -np 64 -machinefile /tmp/45967.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f FeO lcore mixer: /home/haule/wien/x -f FeO mixer ------- LDA(charge) step 11 0 done --------- lapw0: /home/haule/wien/x -f FeO lapw0 lapw1: /home/haule/wien/x -f FeO lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 40 -t 300 case=FeO, nom=40, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [42.892696395577033, 41.869693183350321] Edc= [42.024999999999999, 42.024999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20967 -np 64 -machinefile /tmp/45967.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f FeO lcore mixer: /home/haule/wien/x -f FeO mixer ------- LDA(charge) step 12 0 done --------- lapw0: /home/haule/wien/x -f FeO lapw0 lapw1: /home/haule/wien/x -f FeO lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 40 -t 300 case=FeO, nom=40, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [42.892696395577033, 41.869693183350321] Edc= [42.024999999999999, 42.024999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20967 -np 64 -machinefile /tmp/45967.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f FeO lcore mixer: /home/haule/wien/x -f FeO mixer ------- LDA(charge) step 13 0 done --------- lapw0: /home/haule/wien/x -f FeO lapw0 lapw1: /home/haule/wien/x -f FeO lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 40 -t 300 case=FeO, nom=40, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [42.892696395577033, 41.869693183350321] Edc= [42.024999999999999, 42.024999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20967 -np 64 -machinefile /tmp/45967.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f FeO lcore mixer: /home/haule/wien/x -f FeO mixer ------- LDA(charge) step 14 0 done --------- lapw0: /home/haule/wien/x -f FeO lapw0 lapw1: /home/haule/wien/x -f FeO lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[4, 5, 6, 7, 8], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [40, '# Number of Matsubara frequency points sampled'], 'aom': [5, '# Number of frequency points used to determin the value of sigma at nom'], 'M': [10000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [38.683333330000004, '# Inverse temperature'], 'U': [8.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [1000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/haule/dmft_w2k/bin/ssplit.py -n 40 -t 300 case=FeO, nom=40, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [42.892696395577033, 41.869693183350321] Edc= [42.024999999999999, 42.024999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20967 -np 64 -machinefile /tmp/45967.1.wp7_hp/machines ./dmft dmft1.def >> dmft1_info.out 0.00user 0.01system 0:01.09elapsed 2%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+2894minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 1.0 case=FeO, indlt=FeO.dlt?, outdlt=imp.?/Delta.imp, inE=FeO.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2]} cols= {1: [1, 2]} allcols= [1 2] noccur= [1 1] icix=1 reading from: FeO.dlt1 cols= [1, 2] icix=0 saving into: imp.0/Delta.imp cols= [1, 2] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-43.35653143 -43.83116354] Edc= [ 42.025 42.025] ncorr= 6.14011982908 /home/haule/dmft_w2k/bin/sgather.py case=FeO, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2]} cols= {1: [1, 2]} icix=0 reading from: imp.0/sig.out cols= [1, 2] ------- DMFT part of the step # 0 done --------- ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[4, 5, 6, 7, 8], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [40, '# Number of Matsubara frequency points sampled'], 'aom': [5, '# Number of frequency points used to determin the value of sigma at nom'], 'M': [10000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [38.683333330000004, '# Inverse temperature'], 'U': [8.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [1000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/haule/dmft_w2k/bin/ssplit.py -n 40 -t 300 case=FeO, nom=40, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [42.897943643793639, 41.875166267995823] Edc= [42.024999999999999, 42.024999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20967 -np 64 -machinefile /tmp/45967.1.wp7_hp/machines ./dmft dmft1.def >> dmft1_info.out 0.00user 0.00system 0:00.89elapsed 1%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+2894minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 1.0 case=FeO, indlt=FeO.dlt?, outdlt=imp.?/Delta.imp, inE=FeO.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2]} cols= {1: [1, 2]} allcols= [1 2] noccur= [1 1] icix=1 reading from: FeO.dlt1 cols= [1, 2] icix=0 saving into: imp.0/Delta.imp cols= [1, 2] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-43.35652872 -43.8311516 ] Edc= [ 42.025 42.025] ncorr= 6.13820092226 /home/haule/dmft_w2k/bin/sgather.py case=FeO, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2]} cols= {1: [1, 2]} icix=0 reading from: imp.0/sig.out cols= [1, 2] ------- DMFT part of the step # 1 done --------- Averaging over the following self-energies ['sig.inp.2.2', 'sig.inp.2.1'] saverage.py -o sig.inp sig.inp.2.2 sig.inp.2.1 /bin/sh: saverage.py: command not found /home/haule/dmft_w2k/bin/ssplit.py -n 40 -t 300 case=FeO, nom=40, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [42.898196525994628, 41.875531790982457] Edc= [42.024999999999999, 42.024999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20967 -np 64 -machinefile /tmp/45967.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f FeO lcore mixer: /home/haule/wien/x -f FeO mixer ------- LDA(charge) step 0 1 done --------- lapw0: /home/haule/wien/x -f FeO lapw0 lapw1: /home/haule/wien/x -f FeO lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 40 -t 300 case=FeO, nom=40, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [42.898196525994628, 41.875531790982457] Edc= [42.024999999999999, 42.024999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20967 -np 64 -machinefile /tmp/45967.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f FeO lcore mixer: /home/haule/wien/x -f FeO mixer ------- LDA(charge) step 1 1 done --------- lapw0: /home/haule/wien/x -f FeO lapw0 lapw1: /home/haule/wien/x -f FeO lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 40 -t 300 case=FeO, nom=40, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [42.898196525994628, 41.875531790982457] Edc= [42.024999999999999, 42.024999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20967 -np 64 -machinefile /tmp/45967.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f FeO lcore mixer: /home/haule/wien/x -f FeO mixer ------- LDA(charge) step 2 1 done --------- lapw0: /home/haule/wien/x -f FeO lapw0 lapw1: /home/haule/wien/x -f FeO lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 40 -t 300 case=FeO, nom=40, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [42.898196525994628, 41.875531790982457] Edc= [42.024999999999999, 42.024999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20967 -np 64 -machinefile /tmp/45967.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f FeO lcore mixer: /home/haule/wien/x -f FeO mixer ------- LDA(charge) step 3 1 done --------- lapw0: /home/haule/wien/x -f FeO lapw0 lapw1: /home/haule/wien/x -f FeO lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 40 -t 300 case=FeO, nom=40, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [42.898196525994628, 41.875531790982457] Edc= [42.024999999999999, 42.024999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20967 -np 64 -machinefile /tmp/45967.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f FeO lcore mixer: /home/haule/wien/x -f FeO mixer ------- LDA(charge) step 4 1 done --------- lapw0: /home/haule/wien/x -f FeO lapw0 lapw1: /home/haule/wien/x -f FeO lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 40 -t 300 case=FeO, nom=40, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [42.898196525994628, 41.875531790982457] Edc= [42.024999999999999, 42.024999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20967 -np 64 -machinefile /tmp/45967.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f FeO lcore mixer: /home/haule/wien/x -f FeO mixer ------- LDA(charge) step 5 1 done --------- lapw0: /home/haule/wien/x -f FeO lapw0 lapw1: /home/haule/wien/x -f FeO lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 40 -t 300 case=FeO, nom=40, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [42.898196525994628, 41.875531790982457] Edc= [42.024999999999999, 42.024999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20967 -np 64 -machinefile /tmp/45967.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f FeO lcore mixer: /home/haule/wien/x -f FeO mixer ------- LDA(charge) step 6 1 done --------- lapw0: /home/haule/wien/x -f FeO lapw0 lapw1: /home/haule/wien/x -f FeO lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 40 -t 300 case=FeO, nom=40, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [42.898196525994628, 41.875531790982457] Edc= [42.024999999999999, 42.024999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20967 -np 64 -machinefile /tmp/45967.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f FeO lcore mixer: /home/haule/wien/x -f FeO mixer ------- LDA(charge) step 7 1 done --------- lapw0: /home/haule/wien/x -f FeO lapw0 lapw1: /home/haule/wien/x -f FeO lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 40 -t 300 case=FeO, nom=40, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [42.898196525994628, 41.875531790982457] Edc= [42.024999999999999, 42.024999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20967 -np 64 -machinefile /tmp/45967.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f FeO lcore mixer: /home/haule/wien/x -f FeO mixer ------- LDA(charge) step 8 1 done --------- lapw0: /home/haule/wien/x -f FeO lapw0 lapw1: /home/haule/wien/x -f FeO lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 40 -t 300 case=FeO, nom=40, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [42.898196525994628, 41.875531790982457] Edc= [42.024999999999999, 42.024999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20967 -np 64 -machinefile /tmp/45967.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f FeO lcore mixer: /home/haule/wien/x -f FeO mixer ------- LDA(charge) step 9 1 done --------- lapw0: /home/haule/wien/x -f FeO lapw0 lapw1: /home/haule/wien/x -f FeO lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 40 -t 300 case=FeO, nom=40, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [42.898196525994628, 41.875531790982457] Edc= [42.024999999999999, 42.024999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20967 -np 64 -machinefile /tmp/45967.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f FeO lcore mixer: /home/haule/wien/x -f FeO mixer ------- LDA(charge) step 10 1 done --------- lapw0: /home/haule/wien/x -f FeO lapw0 lapw1: /home/haule/wien/x -f FeO lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 40 -t 300 case=FeO, nom=40, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [42.898196525994628, 41.875531790982457] Edc= [42.024999999999999, 42.024999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20967 -np 64 -machinefile /tmp/45967.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f FeO lcore mixer: /home/haule/wien/x -f FeO mixer ------- LDA(charge) step 11 1 done --------- lapw0: /home/haule/wien/x -f FeO lapw0 lapw1: /home/haule/wien/x -f FeO lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 40 -t 300 case=FeO, nom=40, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [42.898196525994628, 41.875531790982457] Edc= [42.024999999999999, 42.024999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20967 -np 64 -machinefile /tmp/45967.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f FeO lcore mixer: /home/haule/wien/x -f FeO mixer ------- LDA(charge) step 12 1 done --------- lapw0: /home/haule/wien/x -f FeO lapw0 lapw1: /home/haule/wien/x -f FeO lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 40 -t 300 case=FeO, nom=40, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [42.898196525994628, 41.875531790982457] Edc= [42.024999999999999, 42.024999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20967 -np 64 -machinefile /tmp/45967.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f FeO lcore mixer: /home/haule/wien/x -f FeO mixer ------- LDA(charge) step 13 1 done --------- lapw0: /home/haule/wien/x -f FeO lapw0 lapw1: /home/haule/wien/x -f FeO lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 40 -t 300 case=FeO, nom=40, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [42.898196525994628, 41.875531790982457] Edc= [42.024999999999999, 42.024999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20967 -np 64 -machinefile /tmp/45967.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f FeO lcore mixer: /home/haule/wien/x -f FeO mixer ------- LDA(charge) step 14 1 done --------- lapw0: /home/haule/wien/x -f FeO lapw0 lapw1: /home/haule/wien/x -f FeO lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 40 -t 300 case=FeO, nom=40, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [42.898196525994628, 41.875531790982457] Edc= [42.024999999999999, 42.024999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20967 -np 64 -machinefile /tmp/45967.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f FeO lcore mixer: /home/haule/wien/x -f FeO mixer ------- LDA(charge) step 15 1 done --------- lapw0: /home/haule/wien/x -f FeO lapw0 lapw1: /home/haule/wien/x -f FeO lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 40 -t 300 case=FeO, nom=40, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [42.898196525994628, 41.875531790982457] Edc= [42.024999999999999, 42.024999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20967 -np 64 -machinefile /tmp/45967.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f FeO lcore mixer: /home/haule/wien/x -f FeO mixer ------- LDA(charge) step 16 1 done --------- lapw0: /home/haule/wien/x -f FeO lapw0 lapw1: /home/haule/wien/x -f FeO lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 40 -t 300 case=FeO, nom=40, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [42.898196525994628, 41.875531790982457] Edc= [42.024999999999999, 42.024999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20967 -np 64 -machinefile /tmp/45967.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f FeO lcore mixer: /home/haule/wien/x -f FeO mixer ------- LDA(charge) step 17 1 done --------- lapw0: /home/haule/wien/x -f FeO lapw0 lapw1: /home/haule/wien/x -f FeO lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 40 -t 300 case=FeO, nom=40, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [42.898196525994628, 41.875531790982457] Edc= [42.024999999999999, 42.024999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20967 -np 64 -machinefile /tmp/45967.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f FeO lcore mixer: /home/haule/wien/x -f FeO mixer ------- LDA(charge) step 18 1 done --------- lapw0: /home/haule/wien/x -f FeO lapw0 lapw1: /home/haule/wien/x -f FeO lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 40 -t 300 case=FeO, nom=40, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [42.898196525994628, 41.875531790982457] Edc= [42.024999999999999, 42.024999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20967 -np 64 -machinefile /tmp/45967.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f FeO lcore mixer: /home/haule/wien/x -f FeO mixer ------- LDA(charge) step 19 1 done --------- lapw0: /home/haule/wien/x -f FeO lapw0 lapw1: /home/haule/wien/x -f FeO lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[4, 5, 6, 7, 8], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [40, '# Number of Matsubara frequency points sampled'], 'aom': [5, '# Number of frequency points used to determin the value of sigma at nom'], 'M': [10000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [38.683333330000004, '# Inverse temperature'], 'U': [8.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [1000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/haule/dmft_w2k/bin/ssplit.py -n 40 -t 300 case=FeO, nom=40, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [42.898196525994628, 41.875531790982457] Edc= [42.024999999999999, 42.024999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20967 -np 64 -machinefile /tmp/45967.1.wp7_hp/machines ./dmft dmft1.def >> dmft1_info.out 0.01user 0.00system 0:00.98elapsed 1%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+2894minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 1.0 case=FeO, indlt=FeO.dlt?, outdlt=imp.?/Delta.imp, inE=FeO.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2]} cols= {1: [1, 2]} allcols= [1 2] noccur= [1 1] icix=1 reading from: FeO.dlt1 cols= [1, 2] icix=0 saving into: imp.0/Delta.imp cols= [1, 2] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-43.38244817 -43.85576321] Edc= [ 42.025 42.025] ncorr= 6.14152812833 /home/haule/dmft_w2k/bin/sgather.py case=FeO, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2]} cols= {1: [1, 2]} icix=0 reading from: imp.0/sig.out cols= [1, 2] ------- DMFT part of the step # 0 done --------- ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[4, 5, 6, 7, 8], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [40, '# Number of Matsubara frequency points sampled'], 'aom': [5, '# Number of frequency points used to determin the value of sigma at nom'], 'M': [10000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [38.683333330000004, '# Inverse temperature'], 'U': [8.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [1000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/haule/dmft_w2k/bin/ssplit.py -n 40 -t 300 case=FeO, nom=40, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [42.904939941431827, 41.883071046324162] Edc= [42.024999999999999, 42.024999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20967 -np 64 -machinefile /tmp/45967.1.wp7_hp/machines ./dmft dmft1.def >> dmft1_info.out 0.00user 0.00system 0:00.88elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+2878minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 1.0 case=FeO, indlt=FeO.dlt?, outdlt=imp.?/Delta.imp, inE=FeO.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2]} cols= {1: [1, 2]} allcols= [1 2] noccur= [1 1] icix=1 reading from: FeO.dlt1 cols= [1, 2] icix=0 saving into: imp.0/Delta.imp cols= [1, 2] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-43.3824447 -43.85574698] Edc= [ 42.025 42.025] ncorr= 6.14254096587 /home/haule/dmft_w2k/bin/sgather.py case=FeO, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2]} cols= {1: [1, 2]} icix=0 reading from: imp.0/sig.out cols= [1, 2] ------- DMFT part of the step # 1 done --------- Averaging over the following self-energies ['sig.inp.3.2', 'sig.inp.3.1'] saverage.py -o sig.inp sig.inp.3.2 sig.inp.3.1 /bin/sh: saverage.py: command not found /home/haule/dmft_w2k/bin/ssplit.py -n 40 -t 300 case=FeO, nom=40, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [42.906287609152407, 41.885257533982163] Edc= [42.024999999999999, 42.024999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20967 -np 64 -machinefile /tmp/45967.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f FeO lcore mixer: /home/haule/wien/x -f FeO mixer ------- LDA(charge) step 0 2 done --------- lapw0: /home/haule/wien/x -f FeO lapw0 lapw1: /home/haule/wien/x -f FeO lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 40 -t 300 case=FeO, nom=40, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [42.906287609152407, 41.885257533982163] Edc= [42.024999999999999, 42.024999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20967 -np 64 -machinefile /tmp/45967.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f FeO lcore mixer: /home/haule/wien/x -f FeO mixer ------- LDA(charge) step 1 2 done --------- lapw0: /home/haule/wien/x -f FeO lapw0 lapw1: /home/haule/wien/x -f FeO lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 40 -t 300 case=FeO, nom=40, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [42.906287609152407, 41.885257533982163] Edc= [42.024999999999999, 42.024999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20967 -np 64 -machinefile /tmp/45967.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f FeO lcore mixer: /home/haule/wien/x -f FeO mixer ------- LDA(charge) step 2 2 done --------- lapw0: /home/haule/wien/x -f FeO lapw0 lapw1: /home/haule/wien/x -f FeO lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 40 -t 300 case=FeO, nom=40, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [42.906287609152407, 41.885257533982163] Edc= [42.024999999999999, 42.024999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20967 -np 64 -machinefile /tmp/45967.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f FeO lcore mixer: /home/haule/wien/x -f FeO mixer ------- LDA(charge) step 3 2 done --------- lapw0: /home/haule/wien/x -f FeO lapw0 lapw1: /home/haule/wien/x -f FeO lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 40 -t 300 case=FeO, nom=40, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [42.906287609152407, 41.885257533982163] Edc= [42.024999999999999, 42.024999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20967 -np 64 -machinefile /tmp/45967.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f FeO lcore mixer: /home/haule/wien/x -f FeO mixer ------- LDA(charge) step 4 2 done --------- lapw0: /home/haule/wien/x -f FeO lapw0 lapw1: /home/haule/wien/x -f FeO lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 40 -t 300 case=FeO, nom=40, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [42.906287609152407, 41.885257533982163] Edc= [42.024999999999999, 42.024999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20967 -np 64 -machinefile /tmp/45967.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f FeO lcore mixer: /home/haule/wien/x -f FeO mixer ------- LDA(charge) step 5 2 done --------- lapw0: /home/haule/wien/x -f FeO lapw0 lapw1: /home/haule/wien/x -f FeO lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 40 -t 300 case=FeO, nom=40, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [42.906287609152407, 41.885257533982163] Edc= [42.024999999999999, 42.024999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20967 -np 64 -machinefile /tmp/45967.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f FeO lcore mixer: /home/haule/wien/x -f FeO mixer ------- LDA(charge) step 6 2 done --------- lapw0: /home/haule/wien/x -f FeO lapw0 lapw1: /home/haule/wien/x -f FeO lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 40 -t 300 case=FeO, nom=40, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [42.906287609152407, 41.885257533982163] Edc= [42.024999999999999, 42.024999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20967 -np 64 -machinefile /tmp/45967.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f FeO lcore mixer: /home/haule/wien/x -f FeO mixer ------- LDA(charge) step 7 2 done --------- lapw0: /home/haule/wien/x -f FeO lapw0 lapw1: /home/haule/wien/x -f FeO lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 40 -t 300 case=FeO, nom=40, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [42.906287609152407, 41.885257533982163] Edc= [42.024999999999999, 42.024999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20967 -np 64 -machinefile /tmp/45967.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f FeO lcore mixer: /home/haule/wien/x -f FeO mixer ------- LDA(charge) step 8 2 done --------- lapw0: /home/haule/wien/x -f FeO lapw0 lapw1: /home/haule/wien/x -f FeO lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 40 -t 300 case=FeO, nom=40, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [42.906287609152407, 41.885257533982163] Edc= [42.024999999999999, 42.024999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20967 -np 64 -machinefile /tmp/45967.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f FeO lcore mixer: /home/haule/wien/x -f FeO mixer ------- LDA(charge) step 9 2 done --------- lapw0: /home/haule/wien/x -f FeO lapw0 lapw1: /home/haule/wien/x -f FeO lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 40 -t 300 case=FeO, nom=40, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [42.906287609152407, 41.885257533982163] Edc= [42.024999999999999, 42.024999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20967 -np 64 -machinefile /tmp/45967.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f FeO lcore mixer: /home/haule/wien/x -f FeO mixer ------- LDA(charge) step 10 2 done --------- lapw0: /home/haule/wien/x -f FeO lapw0 lapw1: /home/haule/wien/x -f FeO lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 40 -t 300 case=FeO, nom=40, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [42.906287609152407, 41.885257533982163] Edc= [42.024999999999999, 42.024999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20967 -np 64 -machinefile /tmp/45967.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f FeO lcore mixer: /home/haule/wien/x -f FeO mixer ------- LDA(charge) step 11 2 done --------- lapw0: /home/haule/wien/x -f FeO lapw0 lapw1: /home/haule/wien/x -f FeO lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 40 -t 300 case=FeO, nom=40, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [42.906287609152407, 41.885257533982163] Edc= [42.024999999999999, 42.024999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20967 -np 64 -machinefile /tmp/45967.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f FeO lcore mixer: /home/haule/wien/x -f FeO mixer ------- LDA(charge) step 12 2 done --------- lapw0: /home/haule/wien/x -f FeO lapw0 lapw1: /home/haule/wien/x -f FeO lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 40 -t 300 case=FeO, nom=40, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [42.906287609152407, 41.885257533982163] Edc= [42.024999999999999, 42.024999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20967 -np 64 -machinefile /tmp/45967.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f FeO lcore mixer: /home/haule/wien/x -f FeO mixer ------- LDA(charge) step 13 2 done --------- lapw0: /home/haule/wien/x -f FeO lapw0 lapw1: /home/haule/wien/x -f FeO lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 40 -t 300 case=FeO, nom=40, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [42.906287609152407, 41.885257533982163] Edc= [42.024999999999999, 42.024999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20967 -np 64 -machinefile /tmp/45967.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f FeO lcore mixer: /home/haule/wien/x -f FeO mixer ------- LDA(charge) step 14 2 done --------- lapw0: /home/haule/wien/x -f FeO lapw0 lapw1: /home/haule/wien/x -f FeO lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 40 -t 300 case=FeO, nom=40, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [42.906287609152407, 41.885257533982163] Edc= [42.024999999999999, 42.024999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20967 -np 64 -machinefile /tmp/45967.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f FeO lcore mixer: /home/haule/wien/x -f FeO mixer ------- LDA(charge) step 15 2 done --------- lapw0: /home/haule/wien/x -f FeO lapw0 lapw1: /home/haule/wien/x -f FeO lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 40 -t 300 case=FeO, nom=40, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [42.906287609152407, 41.885257533982163] Edc= [42.024999999999999, 42.024999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20967 -np 64 -machinefile /tmp/45967.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f FeO lcore mixer: /home/haule/wien/x -f FeO mixer ------- LDA(charge) step 16 2 done --------- lapw0: /home/haule/wien/x -f FeO lapw0 lapw1: /home/haule/wien/x -f FeO lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 40 -t 300 case=FeO, nom=40, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [42.906287609152407, 41.885257533982163] Edc= [42.024999999999999, 42.024999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20967 -np 64 -machinefile /tmp/45967.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f FeO lcore mixer: /home/haule/wien/x -f FeO mixer ------- LDA(charge) step 17 2 done --------- lapw0: /home/haule/wien/x -f FeO lapw0 lapw1: /home/haule/wien/x -f FeO lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 40 -t 300 case=FeO, nom=40, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [42.906287609152407, 41.885257533982163] Edc= [42.024999999999999, 42.024999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20967 -np 64 -machinefile /tmp/45967.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f FeO lcore mixer: /home/haule/wien/x -f FeO mixer ------- LDA(charge) step 18 2 done --------- lapw0: /home/haule/wien/x -f FeO lapw0 lapw1: /home/haule/wien/x -f FeO lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 40 -t 300 case=FeO, nom=40, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [42.906287609152407, 41.885257533982163] Edc= [42.024999999999999, 42.024999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20967 -np 64 -machinefile /tmp/45967.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f FeO lcore mixer: /home/haule/wien/x -f FeO mixer ------- LDA(charge) step 19 2 done --------- lapw0: /home/haule/wien/x -f FeO lapw0 lapw1: /home/haule/wien/x -f FeO lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[4, 5, 6, 7, 8], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [40, '# Number of Matsubara frequency points sampled'], 'aom': [5, '# Number of frequency points used to determin the value of sigma at nom'], 'M': [10000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [38.683333330000004, '# Inverse temperature'], 'U': [8.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [1000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/haule/dmft_w2k/bin/ssplit.py -n 40 -t 300 case=FeO, nom=40, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [42.906287609152407, 41.885257533982163] Edc= [42.024999999999999, 42.024999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20967 -np 64 -machinefile /tmp/45967.1.wp7_hp/machines ./dmft dmft1.def >> dmft1_info.out 0.00user 0.00system 0:01.01elapsed 1%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+2894minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 1.0 case=FeO, indlt=FeO.dlt?, outdlt=imp.?/Delta.imp, inE=FeO.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2]} cols= {1: [1, 2]} allcols= [1 2] noccur= [1 1] icix=1 reading from: FeO.dlt1 cols= [1, 2] icix=0 saving into: imp.0/Delta.imp cols= [1, 2] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-43.38195075 -43.85499615] Edc= [ 42.025 42.025] ncorr= 6.14026860413 /home/haule/dmft_w2k/bin/sgather.py case=FeO, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2]} cols= {1: [1, 2]} icix=0 reading from: imp.0/sig.out cols= [1, 2] ------- DMFT part of the step # 0 done --------- ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[4, 5, 6, 7, 8], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [40, '# Number of Matsubara frequency points sampled'], 'aom': [5, '# Number of frequency points used to determin the value of sigma at nom'], 'M': [10000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [38.683333330000004, '# Inverse temperature'], 'U': [8.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [1000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/haule/dmft_w2k/bin/ssplit.py -n 40 -t 300 case=FeO, nom=40, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [42.905411906292038, 41.884155799309589] Edc= [42.024999999999999, 42.024999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20967 -np 64 -machinefile /tmp/45967.1.wp7_hp/machines ./dmft dmft1.def >> dmft1_info.out 0.00user 0.00system 0:00.83elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+2895minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 1.0 case=FeO, indlt=FeO.dlt?, outdlt=imp.?/Delta.imp, inE=FeO.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2]} cols= {1: [1, 2]} allcols= [1 2] noccur= [1 1] icix=1 reading from: FeO.dlt1 cols= [1, 2] icix=0 saving into: imp.0/Delta.imp cols= [1, 2] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-43.38195121 -43.85499851] Edc= [ 42.025 42.025] ncorr= 6.14124862816 /home/haule/dmft_w2k/bin/sgather.py case=FeO, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2]} cols= {1: [1, 2]} icix=0 reading from: imp.0/sig.out cols= [1, 2] ------- DMFT part of the step # 1 done --------- Averaging over the following self-energies ['sig.inp.4.2', 'sig.inp.4.1'] saverage.py -o sig.inp sig.inp.4.2 sig.inp.4.1 /bin/sh: saverage.py: command not found /home/haule/dmft_w2k/bin/ssplit.py -n 40 -t 300 case=FeO, nom=40, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [42.903732536632653, 41.882325920009073] Edc= [42.024999999999999, 42.024999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20967 -np 64 -machinefile /tmp/45967.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f FeO lcore mixer: /home/haule/wien/x -f FeO mixer ------- LDA(charge) step 0 3 done --------- lapw0: /home/haule/wien/x -f FeO lapw0 lapw1: /home/haule/wien/x -f FeO lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 40 -t 300 case=FeO, nom=40, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [42.903732536632653, 41.882325920009073] Edc= [42.024999999999999, 42.024999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20967 -np 64 -machinefile /tmp/45967.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f FeO lcore mixer: /home/haule/wien/x -f FeO mixer ------- LDA(charge) step 1 3 done --------- lapw0: /home/haule/wien/x -f FeO lapw0 lapw1: /home/haule/wien/x -f FeO lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 40 -t 300 case=FeO, nom=40, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [42.903732536632653, 41.882325920009073] Edc= [42.024999999999999, 42.024999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20967 -np 64 -machinefile /tmp/45967.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f FeO lcore mixer: /home/haule/wien/x -f FeO mixer ------- LDA(charge) step 2 3 done --------- lapw0: /home/haule/wien/x -f FeO lapw0 lapw1: /home/haule/wien/x -f FeO lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 40 -t 300 case=FeO, nom=40, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [42.903732536632653, 41.882325920009073] Edc= [42.024999999999999, 42.024999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20967 -np 64 -machinefile /tmp/45967.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f FeO lcore mixer: /home/haule/wien/x -f FeO mixer ------- LDA(charge) step 3 3 done --------- lapw0: /home/haule/wien/x -f FeO lapw0 lapw1: /home/haule/wien/x -f FeO lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 40 -t 300 case=FeO, nom=40, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [42.903732536632653, 41.882325920009073] Edc= [42.024999999999999, 42.024999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20967 -np 64 -machinefile /tmp/45967.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f FeO lcore mixer: /home/haule/wien/x -f FeO mixer ------- LDA(charge) step 4 3 done --------- lapw0: /home/haule/wien/x -f FeO lapw0 lapw1: /home/haule/wien/x -f FeO lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 40 -t 300 case=FeO, nom=40, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [42.903732536632653, 41.882325920009073] Edc= [42.024999999999999, 42.024999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20967 -np 64 -machinefile /tmp/45967.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f FeO lcore mixer: /home/haule/wien/x -f FeO mixer ------- LDA(charge) step 5 3 done --------- lapw0: /home/haule/wien/x -f FeO lapw0 lapw1: /home/haule/wien/x -f FeO lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 40 -t 300 case=FeO, nom=40, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [42.903732536632653, 41.882325920009073] Edc= [42.024999999999999, 42.024999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20967 -np 64 -machinefile /tmp/45967.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f FeO lcore mixer: /home/haule/wien/x -f FeO mixer ------- LDA(charge) step 6 3 done --------- lapw0: /home/haule/wien/x -f FeO lapw0 lapw1: /home/haule/wien/x -f FeO lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 40 -t 300 case=FeO, nom=40, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [42.903732536632653, 41.882325920009073] Edc= [42.024999999999999, 42.024999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20967 -np 64 -machinefile /tmp/45967.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f FeO lcore mixer: /home/haule/wien/x -f FeO mixer ------- LDA(charge) step 7 3 done --------- lapw0: /home/haule/wien/x -f FeO lapw0 lapw1: /home/haule/wien/x -f FeO lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 40 -t 300 case=FeO, nom=40, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [42.903732536632653, 41.882325920009073] Edc= [42.024999999999999, 42.024999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20967 -np 64 -machinefile /tmp/45967.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f FeO lcore mixer: /home/haule/wien/x -f FeO mixer ------- LDA(charge) step 8 3 done --------- lapw0: /home/haule/wien/x -f FeO lapw0 lapw1: /home/haule/wien/x -f FeO lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 40 -t 300 case=FeO, nom=40, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [42.903732536632653, 41.882325920009073] Edc= [42.024999999999999, 42.024999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20967 -np 64 -machinefile /tmp/45967.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f FeO lcore mixer: /home/haule/wien/x -f FeO mixer ------- LDA(charge) step 9 3 done --------- lapw0: /home/haule/wien/x -f FeO lapw0 lapw1: /home/haule/wien/x -f FeO lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 40 -t 300 case=FeO, nom=40, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [42.903732536632653, 41.882325920009073] Edc= [42.024999999999999, 42.024999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20967 -np 64 -machinefile /tmp/45967.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f FeO lcore mixer: /home/haule/wien/x -f FeO mixer ------- LDA(charge) step 10 3 done --------- lapw0: /home/haule/wien/x -f FeO lapw0 lapw1: /home/haule/wien/x -f FeO lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 40 -t 300 case=FeO, nom=40, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [42.903732536632653, 41.882325920009073] Edc= [42.024999999999999, 42.024999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20967 -np 64 -machinefile /tmp/45967.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f FeO lcore mixer: /home/haule/wien/x -f FeO mixer ------- LDA(charge) step 11 3 done --------- lapw0: /home/haule/wien/x -f FeO lapw0 lapw1: /home/haule/wien/x -f FeO lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 40 -t 300 case=FeO, nom=40, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [42.903732536632653, 41.882325920009073] Edc= [42.024999999999999, 42.024999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20967 -np 64 -machinefile /tmp/45967.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f FeO lcore mixer: /home/haule/wien/x -f FeO mixer ------- LDA(charge) step 12 3 done --------- lapw0: /home/haule/wien/x -f FeO lapw0 lapw1: /home/haule/wien/x -f FeO lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 40 -t 300 case=FeO, nom=40, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [42.903732536632653, 41.882325920009073] Edc= [42.024999999999999, 42.024999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20967 -np 64 -machinefile /tmp/45967.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f FeO lcore mixer: /home/haule/wien/x -f FeO mixer ------- LDA(charge) step 13 3 done --------- lapw0: /home/haule/wien/x -f FeO lapw0 lapw1: /home/haule/wien/x -f FeO lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 40 -t 300 case=FeO, nom=40, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [42.903732536632653, 41.882325920009073] Edc= [42.024999999999999, 42.024999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20967 -np 64 -machinefile /tmp/45967.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f FeO lcore mixer: /home/haule/wien/x -f FeO mixer ------- LDA(charge) step 14 3 done --------- lapw0: /home/haule/wien/x -f FeO lapw0 lapw1: /home/haule/wien/x -f FeO lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 40 -t 300 case=FeO, nom=40, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [42.903732536632653, 41.882325920009073] Edc= [42.024999999999999, 42.024999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20967 -np 64 -machinefile /tmp/45967.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f FeO lcore mixer: /home/haule/wien/x -f FeO mixer ------- LDA(charge) step 15 3 done --------- lapw0: /home/haule/wien/x -f FeO lapw0 lapw1: /home/haule/wien/x -f FeO lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 40 -t 300 case=FeO, nom=40, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [42.903732536632653, 41.882325920009073] Edc= [42.024999999999999, 42.024999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20967 -np 64 -machinefile /tmp/45967.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f FeO lcore mixer: /home/haule/wien/x -f FeO mixer ------- LDA(charge) step 16 3 done --------- lapw0: /home/haule/wien/x -f FeO lapw0 lapw1: /home/haule/wien/x -f FeO lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 40 -t 300 case=FeO, nom=40, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [42.903732536632653, 41.882325920009073] Edc= [42.024999999999999, 42.024999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20967 -np 64 -machinefile /tmp/45967.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f FeO lcore mixer: /home/haule/wien/x -f FeO mixer ------- LDA(charge) step 17 3 done --------- lapw0: /home/haule/wien/x -f FeO lapw0 lapw1: /home/haule/wien/x -f FeO lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[4, 5, 6, 7, 8], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [40, '# Number of Matsubara frequency points sampled'], 'aom': [5, '# Number of frequency points used to determin the value of sigma at nom'], 'M': [10000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [38.683333330000004, '# Inverse temperature'], 'U': [8.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [1000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/haule/dmft_w2k/bin/ssplit.py -n 40 -t 300 case=FeO, nom=40, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [42.903732536632653, 41.882325920009073] Edc= [42.024999999999999, 42.024999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20967 -np 64 -machinefile /tmp/45967.1.wp7_hp/machines ./dmft dmft1.def >> dmft1_info.out 0.00user 0.01system 0:01.01elapsed 1%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+2894minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 1.0 case=FeO, indlt=FeO.dlt?, outdlt=imp.?/Delta.imp, inE=FeO.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2]} cols= {1: [1, 2]} allcols= [1 2] noccur= [1 1] icix=1 reading from: FeO.dlt1 cols= [1, 2] icix=0 saving into: imp.0/Delta.imp cols= [1, 2] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-43.38995998 -43.86292963] Edc= [ 42.025 42.025] ncorr= 6.14188841233 /home/haule/dmft_w2k/bin/sgather.py case=FeO, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2]} cols= {1: [1, 2]} icix=0 reading from: imp.0/sig.out cols= [1, 2] ------- DMFT part of the step # 0 done --------- ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[4, 5, 6, 7, 8], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [40, '# Number of Matsubara frequency points sampled'], 'aom': [5, '# Number of frequency points used to determin the value of sigma at nom'], 'M': [10000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [38.683333330000004, '# Inverse temperature'], 'U': [8.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [1000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/haule/dmft_w2k/bin/ssplit.py -n 40 -t 300 case=FeO, nom=40, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [42.906402718789948, 41.884914523243019] Edc= [42.024999999999999, 42.024999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20967 -np 64 -machinefile /tmp/45967.1.wp7_hp/machines ./dmft dmft1.def >> dmft1_info.out 0.00user 0.01system 0:00.89elapsed 2%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+2893minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 1.0 case=FeO, indlt=FeO.dlt?, outdlt=imp.?/Delta.imp, inE=FeO.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2]} cols= {1: [1, 2]} allcols= [1 2] noccur= [1 1] icix=1 reading from: FeO.dlt1 cols= [1, 2] icix=0 saving into: imp.0/Delta.imp cols= [1, 2] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-43.38995863 -43.86292408] Edc= [ 42.025 42.025] ncorr= 6.13917128338 /home/haule/dmft_w2k/bin/sgather.py case=FeO, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2]} cols= {1: [1, 2]} icix=0 reading from: imp.0/sig.out cols= [1, 2] ------- DMFT part of the step # 1 done --------- Averaging over the following self-energies ['sig.inp.5.2', 'sig.inp.5.1'] saverage.py -o sig.inp sig.inp.5.2 sig.inp.5.1 /bin/sh: saverage.py: command not found /home/haule/dmft_w2k/bin/ssplit.py -n 40 -t 300 case=FeO, nom=40, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [42.905643970980577, 41.884637651786079] Edc= [42.024999999999999, 42.024999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20967 -np 64 -machinefile /tmp/45967.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f FeO lcore mixer: /home/haule/wien/x -f FeO mixer ------- LDA(charge) step 0 4 done --------- lapw0: /home/haule/wien/x -f FeO lapw0 lapw1: /home/haule/wien/x -f FeO lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 40 -t 300 case=FeO, nom=40, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [42.905643970980577, 41.884637651786079] Edc= [42.024999999999999, 42.024999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20967 -np 64 -machinefile /tmp/45967.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f FeO lcore mixer: /home/haule/wien/x -f FeO mixer ------- LDA(charge) step 1 4 done --------- lapw0: /home/haule/wien/x -f FeO lapw0 lapw1: /home/haule/wien/x -f FeO lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 40 -t 300 case=FeO, nom=40, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [42.905643970980577, 41.884637651786079] Edc= [42.024999999999999, 42.024999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20967 -np 64 -machinefile /tmp/45967.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f FeO lcore mixer: /home/haule/wien/x -f FeO mixer ------- LDA(charge) step 2 4 done --------- lapw0: /home/haule/wien/x -f FeO lapw0 lapw1: /home/haule/wien/x -f FeO lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 40 -t 300 case=FeO, nom=40, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [42.905643970980577, 41.884637651786079] Edc= [42.024999999999999, 42.024999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20967 -np 64 -machinefile /tmp/45967.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f FeO lcore mixer: /home/haule/wien/x -f FeO mixer ------- LDA(charge) step 3 4 done --------- lapw0: /home/haule/wien/x -f FeO lapw0 lapw1: /home/haule/wien/x -f FeO lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 40 -t 300 case=FeO, nom=40, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [42.905643970980577, 41.884637651786079] Edc= [42.024999999999999, 42.024999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20967 -np 64 -machinefile /tmp/45967.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f FeO lcore mixer: /home/haule/wien/x -f FeO mixer ------- LDA(charge) step 4 4 done --------- lapw0: /home/haule/wien/x -f FeO lapw0 lapw1: /home/haule/wien/x -f FeO lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 40 -t 300 case=FeO, nom=40, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [42.905643970980577, 41.884637651786079] Edc= [42.024999999999999, 42.024999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20967 -np 64 -machinefile /tmp/45967.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f FeO lcore mixer: /home/haule/wien/x -f FeO mixer ------- LDA(charge) step 5 4 done --------- lapw0: /home/haule/wien/x -f FeO lapw0 lapw1: /home/haule/wien/x -f FeO lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 40 -t 300 case=FeO, nom=40, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [42.905643970980577, 41.884637651786079] Edc= [42.024999999999999, 42.024999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20967 -np 64 -machinefile /tmp/45967.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f FeO lcore mixer: /home/haule/wien/x -f FeO mixer ------- LDA(charge) step 6 4 done --------- lapw0: /home/haule/wien/x -f FeO lapw0 lapw1: /home/haule/wien/x -f FeO lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 40 -t 300 case=FeO, nom=40, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [42.905643970980577, 41.884637651786079] Edc= [42.024999999999999, 42.024999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20967 -np 64 -machinefile /tmp/45967.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f FeO lcore mixer: /home/haule/wien/x -f FeO mixer ------- LDA(charge) step 7 4 done --------- lapw0: /home/haule/wien/x -f FeO lapw0 lapw1: /home/haule/wien/x -f FeO lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 40 -t 300 case=FeO, nom=40, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [42.905643970980577, 41.884637651786079] Edc= [42.024999999999999, 42.024999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20967 -np 64 -machinefile /tmp/45967.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f FeO lcore mixer: /home/haule/wien/x -f FeO mixer ------- LDA(charge) step 8 4 done --------- lapw0: /home/haule/wien/x -f FeO lapw0 lapw1: /home/haule/wien/x -f FeO lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 40 -t 300 case=FeO, nom=40, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [42.905643970980577, 41.884637651786079] Edc= [42.024999999999999, 42.024999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20967 -np 64 -machinefile /tmp/45967.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f FeO lcore mixer: /home/haule/wien/x -f FeO mixer ------- LDA(charge) step 9 4 done --------- lapw0: /home/haule/wien/x -f FeO lapw0 lapw1: /home/haule/wien/x -f FeO lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 40 -t 300 case=FeO, nom=40, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [42.905643970980577, 41.884637651786079] Edc= [42.024999999999999, 42.024999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20967 -np 64 -machinefile /tmp/45967.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f FeO lcore mixer: /home/haule/wien/x -f FeO mixer ------- LDA(charge) step 10 4 done --------- lapw0: /home/haule/wien/x -f FeO lapw0 lapw1: /home/haule/wien/x -f FeO lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 40 -t 300 case=FeO, nom=40, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [42.905643970980577, 41.884637651786079] Edc= [42.024999999999999, 42.024999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20967 -np 64 -machinefile /tmp/45967.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f FeO lcore mixer: /home/haule/wien/x -f FeO mixer ------- LDA(charge) step 11 4 done --------- lapw0: /home/haule/wien/x -f FeO lapw0 lapw1: /home/haule/wien/x -f FeO lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 40 -t 300 case=FeO, nom=40, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [42.905643970980577, 41.884637651786079] Edc= [42.024999999999999, 42.024999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20967 -np 64 -machinefile /tmp/45967.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f FeO lcore mixer: /home/haule/wien/x -f FeO mixer ------- LDA(charge) step 12 4 done --------- lapw0: /home/haule/wien/x -f FeO lapw0 lapw1: /home/haule/wien/x -f FeO lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 40 -t 300 case=FeO, nom=40, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [42.905643970980577, 41.884637651786079] Edc= [42.024999999999999, 42.024999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20967 -np 64 -machinefile /tmp/45967.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f FeO lcore mixer: /home/haule/wien/x -f FeO mixer ------- LDA(charge) step 13 4 done --------- lapw0: /home/haule/wien/x -f FeO lapw0 lapw1: /home/haule/wien/x -f FeO lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 40 -t 300 case=FeO, nom=40, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [42.905643970980577, 41.884637651786079] Edc= [42.024999999999999, 42.024999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20967 -np 64 -machinefile /tmp/45967.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f FeO lcore mixer: /home/haule/wien/x -f FeO mixer ------- LDA(charge) step 14 4 done --------- lapw0: /home/haule/wien/x -f FeO lapw0 lapw1: /home/haule/wien/x -f FeO lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 40 -t 300 case=FeO, nom=40, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [42.905643970980577, 41.884637651786079] Edc= [42.024999999999999, 42.024999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20967 -np 64 -machinefile /tmp/45967.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f FeO lcore mixer: /home/haule/wien/x -f FeO mixer ------- LDA(charge) step 15 4 done --------- lapw0: /home/haule/wien/x -f FeO lapw0 lapw1: /home/haule/wien/x -f FeO lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 40 -t 300 case=FeO, nom=40, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [42.905643970980577, 41.884637651786079] Edc= [42.024999999999999, 42.024999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20967 -np 64 -machinefile /tmp/45967.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f FeO lcore mixer: /home/haule/wien/x -f FeO mixer ------- LDA(charge) step 16 4 done --------- lapw0: /home/haule/wien/x -f FeO lapw0 lapw1: /home/haule/wien/x -f FeO lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 40 -t 300 case=FeO, nom=40, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [42.905643970980577, 41.884637651786079] Edc= [42.024999999999999, 42.024999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20967 -np 64 -machinefile /tmp/45967.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f FeO lcore mixer: /home/haule/wien/x -f FeO mixer ------- LDA(charge) step 17 4 done --------- lapw0: /home/haule/wien/x -f FeO lapw0 lapw1: /home/haule/wien/x -f FeO lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[4, 5, 6, 7, 8], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [40, '# Number of Matsubara frequency points sampled'], 'aom': [5, '# Number of frequency points used to determin the value of sigma at nom'], 'M': [10000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [38.683333330000004, '# Inverse temperature'], 'U': [8.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [1000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/haule/dmft_w2k/bin/ssplit.py -n 40 -t 300 case=FeO, nom=40, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [42.905643970980577, 41.884637651786079] Edc= [42.024999999999999, 42.024999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20967 -np 64 -machinefile /tmp/45967.1.wp7_hp/machines ./dmft dmft1.def >> dmft1_info.out 0.01user 0.02system 0:01.00elapsed 3%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+2895minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 1.0 case=FeO, indlt=FeO.dlt?, outdlt=imp.?/Delta.imp, inE=FeO.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2]} cols= {1: [1, 2]} allcols= [1 2] noccur= [1 1] icix=1 reading from: FeO.dlt1 cols= [1, 2] icix=0 saving into: imp.0/Delta.imp cols= [1, 2] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-43.38288604 -43.85630601] Edc= [ 42.025 42.025] ncorr= 6.14213573984 /home/haule/dmft_w2k/bin/sgather.py case=FeO, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2]} cols= {1: [1, 2]} icix=0 reading from: imp.0/sig.out cols= [1, 2] ------- DMFT part of the step # 0 done --------- ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[4, 5, 6, 7, 8], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [40, '# Number of Matsubara frequency points sampled'], 'aom': [5, '# Number of frequency points used to determin the value of sigma at nom'], 'M': [10000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [38.683333330000004, '# Inverse temperature'], 'U': [8.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [1000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/haule/dmft_w2k/bin/ssplit.py -n 40 -t 300 case=FeO, nom=40, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [42.903488631553593, 41.881893769298728] Edc= [42.024999999999999, 42.024999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20967 -np 64 -machinefile /tmp/45967.1.wp7_hp/machines ./dmft dmft1.def >> dmft1_info.out 0.01user 0.00system 0:00.93elapsed 1%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+2894minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 1.0 case=FeO, indlt=FeO.dlt?, outdlt=imp.?/Delta.imp, inE=FeO.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2]} cols= {1: [1, 2]} allcols= [1 2] noccur= [1 1] icix=1 reading from: FeO.dlt1 cols= [1, 2] icix=0 saving into: imp.0/Delta.imp cols= [1, 2] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-43.38288716 -43.85631191] Edc= [ 42.025 42.025] ncorr= 6.14149015376 /home/haule/dmft_w2k/bin/sgather.py case=FeO, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2]} cols= {1: [1, 2]} icix=0 reading from: imp.0/sig.out cols= [1, 2] ------- DMFT part of the step # 1 done --------- Averaging over the following self-energies ['sig.inp.6.2', 'sig.inp.6.1'] saverage.py -o sig.inp sig.inp.6.2 sig.inp.6.1 /bin/sh: saverage.py: command not found /home/haule/dmft_w2k/bin/ssplit.py -n 40 -t 300 case=FeO, nom=40, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [42.904088469701158, 41.882642622355092] Edc= [42.024999999999999, 42.024999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20967 -np 64 -machinefile /tmp/45967.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f FeO lcore mixer: /home/haule/wien/x -f FeO mixer ------- LDA(charge) step 0 5 done --------- lapw0: /home/haule/wien/x -f FeO lapw0 lapw1: /home/haule/wien/x -f FeO lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 40 -t 300 case=FeO, nom=40, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [42.904088469701158, 41.882642622355092] Edc= [42.024999999999999, 42.024999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20967 -np 64 -machinefile /tmp/45967.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f FeO lcore mixer: /home/haule/wien/x -f FeO mixer ------- LDA(charge) step 1 5 done --------- lapw0: /home/haule/wien/x -f FeO lapw0 lapw1: /home/haule/wien/x -f FeO lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 40 -t 300 case=FeO, nom=40, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [42.904088469701158, 41.882642622355092] Edc= [42.024999999999999, 42.024999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20967 -np 64 -machinefile /tmp/45967.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f FeO lcore mixer: /home/haule/wien/x -f FeO mixer ------- LDA(charge) step 2 5 done --------- lapw0: /home/haule/wien/x -f FeO lapw0 lapw1: /home/haule/wien/x -f FeO lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 40 -t 300 case=FeO, nom=40, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [42.904088469701158, 41.882642622355092] Edc= [42.024999999999999, 42.024999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20967 -np 64 -machinefile /tmp/45967.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f FeO lcore mixer: /home/haule/wien/x -f FeO mixer ------- LDA(charge) step 3 5 done --------- lapw0: /home/haule/wien/x -f FeO lapw0 lapw1: /home/haule/wien/x -f FeO lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 40 -t 300 case=FeO, nom=40, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [42.904088469701158, 41.882642622355092] Edc= [42.024999999999999, 42.024999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20967 -np 64 -machinefile /tmp/45967.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f FeO lcore mixer: /home/haule/wien/x -f FeO mixer ------- LDA(charge) step 4 5 done --------- lapw0: /home/haule/wien/x -f FeO lapw0 lapw1: /home/haule/wien/x -f FeO lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 40 -t 300 case=FeO, nom=40, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [42.904088469701158, 41.882642622355092] Edc= [42.024999999999999, 42.024999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20967 -np 64 -machinefile /tmp/45967.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f FeO lcore mixer: /home/haule/wien/x -f FeO mixer ------- LDA(charge) step 5 5 done --------- lapw0: /home/haule/wien/x -f FeO lapw0 lapw1: /home/haule/wien/x -f FeO lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 40 -t 300 case=FeO, nom=40, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [42.904088469701158, 41.882642622355092] Edc= [42.024999999999999, 42.024999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20967 -np 64 -machinefile /tmp/45967.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f FeO lcore mixer: /home/haule/wien/x -f FeO mixer ------- LDA(charge) step 6 5 done --------- lapw0: /home/haule/wien/x -f FeO lapw0 lapw1: /home/haule/wien/x -f FeO lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 40 -t 300 case=FeO, nom=40, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [42.904088469701158, 41.882642622355092] Edc= [42.024999999999999, 42.024999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20967 -np 64 -machinefile /tmp/45967.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f FeO lcore mixer: /home/haule/wien/x -f FeO mixer ------- LDA(charge) step 7 5 done --------- lapw0: /home/haule/wien/x -f FeO lapw0 lapw1: /home/haule/wien/x -f FeO lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 40 -t 300 case=FeO, nom=40, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [42.904088469701158, 41.882642622355092] Edc= [42.024999999999999, 42.024999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20967 -np 64 -machinefile /tmp/45967.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f FeO lcore mixer: /home/haule/wien/x -f FeO mixer ------- LDA(charge) step 8 5 done --------- lapw0: /home/haule/wien/x -f FeO lapw0 lapw1: /home/haule/wien/x -f FeO lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 40 -t 300 case=FeO, nom=40, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [42.904088469701158, 41.882642622355092] Edc= [42.024999999999999, 42.024999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20967 -np 64 -machinefile /tmp/45967.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f FeO lcore mixer: /home/haule/wien/x -f FeO mixer ------- LDA(charge) step 9 5 done --------- lapw0: /home/haule/wien/x -f FeO lapw0 lapw1: /home/haule/wien/x -f FeO lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 40 -t 300 case=FeO, nom=40, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [42.904088469701158, 41.882642622355092] Edc= [42.024999999999999, 42.024999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20967 -np 64 -machinefile /tmp/45967.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f FeO lcore mixer: /home/haule/wien/x -f FeO mixer ------- LDA(charge) step 10 5 done --------- lapw0: /home/haule/wien/x -f FeO lapw0 lapw1: /home/haule/wien/x -f FeO lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 40 -t 300 case=FeO, nom=40, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [42.904088469701158, 41.882642622355092] Edc= [42.024999999999999, 42.024999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20967 -np 64 -machinefile /tmp/45967.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f FeO lcore mixer: /home/haule/wien/x -f FeO mixer ------- LDA(charge) step 11 5 done --------- lapw0: /home/haule/wien/x -f FeO lapw0 lapw1: /home/haule/wien/x -f FeO lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 40 -t 300 case=FeO, nom=40, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [42.904088469701158, 41.882642622355092] Edc= [42.024999999999999, 42.024999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20967 -np 64 -machinefile /tmp/45967.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f FeO lcore mixer: /home/haule/wien/x -f FeO mixer ------- LDA(charge) step 12 5 done --------- lapw0: /home/haule/wien/x -f FeO lapw0 lapw1: /home/haule/wien/x -f FeO lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 40 -t 300 case=FeO, nom=40, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [42.904088469701158, 41.882642622355092] Edc= [42.024999999999999, 42.024999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20967 -np 64 -machinefile /tmp/45967.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f FeO lcore mixer: /home/haule/wien/x -f FeO mixer ------- LDA(charge) step 13 5 done --------- lapw0: /home/haule/wien/x -f FeO lapw0 lapw1: /home/haule/wien/x -f FeO lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 40 -t 300 case=FeO, nom=40, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [42.904088469701158, 41.882642622355092] Edc= [42.024999999999999, 42.024999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20967 -np 64 -machinefile /tmp/45967.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f FeO lcore mixer: /home/haule/wien/x -f FeO mixer ------- LDA(charge) step 14 5 done --------- lapw0: /home/haule/wien/x -f FeO lapw0 lapw1: /home/haule/wien/x -f FeO lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 40 -t 300 case=FeO, nom=40, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [42.904088469701158, 41.882642622355092] Edc= [42.024999999999999, 42.024999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20967 -np 64 -machinefile /tmp/45967.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f FeO lcore mixer: /home/haule/wien/x -f FeO mixer ------- LDA(charge) step 15 5 done --------- lapw0: /home/haule/wien/x -f FeO lapw0 lapw1: /home/haule/wien/x -f FeO lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 40 -t 300 case=FeO, nom=40, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [42.904088469701158, 41.882642622355092] Edc= [42.024999999999999, 42.024999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20967 -np 64 -machinefile /tmp/45967.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f FeO lcore mixer: /home/haule/wien/x -f FeO mixer ------- LDA(charge) step 16 5 done --------- lapw0: /home/haule/wien/x -f FeO lapw0 lapw1: /home/haule/wien/x -f FeO lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 40 -t 300 case=FeO, nom=40, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [42.904088469701158, 41.882642622355092] Edc= [42.024999999999999, 42.024999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20967 -np 64 -machinefile /tmp/45967.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f FeO lcore mixer: /home/haule/wien/x -f FeO mixer ------- LDA(charge) step 17 5 done --------- lapw0: /home/haule/wien/x -f FeO lapw0 lapw1: /home/haule/wien/x -f FeO lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 40 -t 300 case=FeO, nom=40, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [42.904088469701158, 41.882642622355092] Edc= [42.024999999999999, 42.024999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20967 -np 64 -machinefile /tmp/45967.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f FeO lcore mixer: /home/haule/wien/x -f FeO mixer ------- LDA(charge) step 18 5 done --------- lapw0: /home/haule/wien/x -f FeO lapw0 lapw1: /home/haule/wien/x -f FeO lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 40 -t 300 case=FeO, nom=40, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [42.904088469701158, 41.882642622355092] Edc= [42.024999999999999, 42.024999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20967 -np 64 -machinefile /tmp/45967.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f FeO lcore mixer: /home/haule/wien/x -f FeO mixer ------- LDA(charge) step 19 5 done --------- lapw0: /home/haule/wien/x -f FeO lapw0 lapw1: /home/haule/wien/x -f FeO lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[4, 5, 6, 7, 8], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [40, '# Number of Matsubara frequency points sampled'], 'aom': [5, '# Number of frequency points used to determin the value of sigma at nom'], 'M': [10000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [38.683333330000004, '# Inverse temperature'], 'U': [8.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [1000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/haule/dmft_w2k/bin/ssplit.py -n 40 -t 300 case=FeO, nom=40, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [42.904088469701158, 41.882642622355092] Edc= [42.024999999999999, 42.024999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20967 -np 64 -machinefile /tmp/45967.1.wp7_hp/machines ./dmft dmft1.def >> dmft1_info.out 0.01user 0.02system 0:01.13elapsed 3%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+2894minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 1.0 case=FeO, indlt=FeO.dlt?, outdlt=imp.?/Delta.imp, inE=FeO.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2]} cols= {1: [1, 2]} allcols= [1 2] noccur= [1 1] icix=1 reading from: FeO.dlt1 cols= [1, 2] icix=0 saving into: imp.0/Delta.imp cols= [1, 2] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-43.39006555 -43.86231154] Edc= [ 42.025 42.025] ncorr= 6.1446312552 /home/haule/dmft_w2k/bin/sgather.py case=FeO, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2]} cols= {1: [1, 2]} icix=0 reading from: imp.0/sig.out cols= [1, 2] ------- DMFT part of the step # 0 done --------- ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[4, 5, 6, 7, 8], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [40, '# Number of Matsubara frequency points sampled'], 'aom': [5, '# Number of frequency points used to determin the value of sigma at nom'], 'M': [10000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [38.683333330000004, '# Inverse temperature'], 'U': [8.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [1000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/haule/dmft_w2k/bin/ssplit.py -n 40 -t 300 case=FeO, nom=40, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [42.907910948286172, 41.886887211890951] Edc= [42.024999999999999, 42.024999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20967 -np 64 -machinefile /tmp/45967.1.wp7_hp/machines ./dmft dmft1.def >> dmft1_info.out 0.01user 0.00system 0:00.88elapsed 2%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+2896minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 1.0 case=FeO, indlt=FeO.dlt?, outdlt=imp.?/Delta.imp, inE=FeO.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2]} cols= {1: [1, 2]} allcols= [1 2] noccur= [1 1] icix=1 reading from: FeO.dlt1 cols= [1, 2] icix=0 saving into: imp.0/Delta.imp cols= [1, 2] UpdateAtom= False Running ----- impurity solver -----