********------ parameter change ------*********** ntail = 300 ********------ parameter change ------*********** finish = 50 ********------ parameter change ------*********** solver = CTQMC ********------ parameter change ------*********** max_lda_iterations = 10 ********------ parameter change ------*********** wbroad = 0.03 ********------ parameter change ------*********** saver = 1.0 ********------ parameter change ------*********** kbroad = 0.15 ********------ parameter change ------*********** max_dmft_iterations = 2 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} ********------ parameter change ------*********** fh_info = ***** Reading Structure file ***** Number of sorts, nat= 4 unit vectors (a,b,c) are 7.490084 7.490084 16.085771 angles betwen unit vectors are [ 90. 90. 90.] ---- over all types and atoms ---- ---------- atom type 0 ------------ iatnr= -1 Position inside the unit cell, pos= [0.75, 0.25, 0.5] Number of atoms of this type, mult= 2 Symmetry of the atom, isplit= -2 *** Equivalent atoms *** iatnr= -1 pos= [0.25, 0.75, 0.5] --------- Information about the current type ------------- aname= Fe Znuc= 26.0 Rmt= 2.28 RotLoc= [[0.70710680000000004, -0.70710680000000004, 0.0], [0.70710680000000004, 0.70710680000000004, 0.0], [0.0, 0.0, 1.0]] ----------------------------------------------------------- ---------- atom type 1 ------------ iatnr= -2 Position inside the unit cell, pos= [0.25, 0.25, 0.63390000000000002] Number of atoms of this type, mult= 2 Symmetry of the atom, isplit= -2 *** Equivalent atoms *** iatnr= -2 pos= [0.75, 0.75, 0.36609999999999998] --------- Information about the current type ------------- aname= P Znuc= 15.0 Rmt= 2.02 RotLoc= [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] ----------------------------------------------------------- ---------- atom type 2 ------------ iatnr= -3 Position inside the unit cell, pos= [0.75, 0.25, 0.0] Number of atoms of this type, mult= 2 Symmetry of the atom, isplit= -2 *** Equivalent atoms *** iatnr= -3 pos= [0.25, 0.75, 0.0] --------- Information about the current type ------------- aname= O Znuc= 8.0 Rmt= 2.08 RotLoc= [[0.70710680000000004, -0.70710680000000004, 0.0], [0.70710680000000004, 0.70710680000000004, 0.0], [0.0, 0.0, 1.0]] ----------------------------------------------------------- ---------- atom type 3 ------------ iatnr= -4 Position inside the unit cell, pos= [0.25, 0.25, 0.1487] Number of atoms of this type, mult= 2 Symmetry of the atom, isplit= -2 *** Equivalent atoms *** iatnr= -4 pos= [0.75, 0.75, 0.85129999999999995] --------- Information about the current type ------------- aname= La Znuc= 57.0 Rmt= 2.34 RotLoc= [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] ----------------------------------------------------------- Z= [26.0, 26.0, 15.0, 15.0, 8.0, 8.0, 57.0, 57.0] Znucs= {1: 26, 2: 26} iSiginds= {0: [[1, 0, 0, 0, 0], [0, 2, 0, 0, 0], [0, 0, 3, 0, 0], [0, 0, 0, 4, 0], [0, 0, 0, 0, 5]]} Impurity-lattice connection: icols_ind= {0: [1, 2]} --------- Preparing GF calculation --------- /home/yinzping/dmft_w2k_111/bin/x_dmft.py -d dmft0 >> dmft0_info.out 2>&1 --------- Preparing GF calculation --------- /home/yinzping/dmft_w2k_111/bin/x_dmft.py -d dmft1 >> dmft1_info.out 2>&1 --------- Preparing CHR calculation --------- /home/yinzping/dmft_w2k_111/bin/x_dmft.py -d -m 1 -x 1.0 -w 1.0 dmft2 >> ksum_info.out 2>&1 lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.12800740630373, 26.393627835683652, 26.157001264531004, 26.154486011140868, 25.949543370301804] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.02user 0.08system 6:42.18elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 2400inputs+280outputs (9major+776minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFePO, indlt=LaFePO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFePO.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LaFePO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFePO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.70180074 -26.91805301 -26.66221803 -26.6621834 -26.64687333] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25049042284 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFePO, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.115313246881239, 26.380121419970521, 26.14513684169313, 26.147445957722791, 25.941632879258851] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.04user 0.04system 6:42.65elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+272outputs (0major+785minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFePO, indlt=LaFePO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFePO.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LaFePO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFePO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.70180788 -26.91807189 -26.66222397 -26.66218951 -26.6468836 ] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25176876279 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFePO, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 1 done --------- Averaging over the following self-energies ['sig.inp.1.2', 'sig.inp.1.1'] saverage.py -o sig.inp sig.inp.1.2 sig.inp.1.1 files to average over: ['sig.inp.1.2', 'sig.inp.1.1'] output: sig.inp s_oo= [26.123357140674123, 26.383727287698818, 26.145013824984016, 26.143561876120614, 25.942345693745473] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.123357140674123, 26.383727287698818, 26.145013824984016, 26.143561876120614, 25.942345693745473] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 0 0 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.123357140674123, 26.383727287698818, 26.145013824984016, 26.143561876120614, 25.942345693745473] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 1 0 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.123357140674123, 26.383727287698818, 26.145013824984016, 26.143561876120614, 25.942345693745473] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 2 0 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.123357140674123, 26.383727287698818, 26.145013824984016, 26.143561876120614, 25.942345693745473] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 3 0 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.123357140674123, 26.383727287698818, 26.145013824984016, 26.143561876120614, 25.942345693745473] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 4 0 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.123357140674123, 26.383727287698818, 26.145013824984016, 26.143561876120614, 25.942345693745473] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 5 0 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.123357140674123, 26.383727287698818, 26.145013824984016, 26.143561876120614, 25.942345693745473] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 6 0 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.123357140674123, 26.383727287698818, 26.145013824984016, 26.143561876120614, 25.942345693745473] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 7 0 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.123357140674123, 26.383727287698818, 26.145013824984016, 26.143561876120614, 25.942345693745473] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 8 0 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.123357140674123, 26.383727287698818, 26.145013824984016, 26.143561876120614, 25.942345693745473] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 9 0 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.123357140674123, 26.383727287698818, 26.145013824984016, 26.143561876120614, 25.942345693745473] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.04system 6:39.47elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+240outputs (0major+785minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFePO, indlt=LaFePO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFePO.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LaFePO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFePO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.71144325 -26.92969948 -26.67218358 -26.67214883 -26.65818474] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25661443366 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFePO, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.133286464452681, 26.399385236028468, 26.161086028031871, 26.157189379541411, 25.957045902950622] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.04system 6:42.49elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+240outputs (0major+785minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFePO, indlt=LaFePO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFePO.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LaFePO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFePO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.71143503 -26.92967746 -26.6721744 -26.67213948 -26.65816958] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25511542241 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFePO, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 1 done --------- Averaging over the following self-energies ['sig.inp.2.2', 'sig.inp.2.1'] saverage.py -o sig.inp sig.inp.2.2 sig.inp.2.1 files to average over: ['sig.inp.2.2', 'sig.inp.2.1'] output: sig.inp s_oo= [26.134762064713584, 26.403472081753499, 26.165832146791914, 26.15952679848322, 25.957118511179253] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.134762064713584, 26.403472081753499, 26.165832146791914, 26.15952679848322, 25.957118511179253] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 0 1 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.134762064713584, 26.403472081753499, 26.165832146791914, 26.15952679848322, 25.957118511179253] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 1 1 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.134762064713584, 26.403472081753499, 26.165832146791914, 26.15952679848322, 25.957118511179253] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 2 1 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.134762064713584, 26.403472081753499, 26.165832146791914, 26.15952679848322, 25.957118511179253] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 3 1 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.134762064713584, 26.403472081753499, 26.165832146791914, 26.15952679848322, 25.957118511179253] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 4 1 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.134762064713584, 26.403472081753499, 26.165832146791914, 26.15952679848322, 25.957118511179253] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 5 1 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.134762064713584, 26.403472081753499, 26.165832146791914, 26.15952679848322, 25.957118511179253] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 6 1 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.134762064713584, 26.403472081753499, 26.165832146791914, 26.15952679848322, 25.957118511179253] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 7 1 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.134762064713584, 26.403472081753499, 26.165832146791914, 26.15952679848322, 25.957118511179253] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 8 1 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.134762064713584, 26.403472081753499, 26.165832146791914, 26.15952679848322, 25.957118511179253] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 9 1 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.134762064713584, 26.403472081753499, 26.165832146791914, 26.15952679848322, 25.957118511179253] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.02user 0.04system 6:44.31elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+240outputs (0major+785minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFePO, indlt=LaFePO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFePO.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LaFePO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFePO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.70502558 -26.92393723 -26.66619192 -26.66615699 -26.65239011] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25355856793 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFePO, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.135983158956691, 26.399493470105501, 26.152164903812761, 26.154234043884319, 25.949029032101059] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.05system 6:38.91elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+256outputs (0major+784minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFePO, indlt=LaFePO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFePO.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LaFePO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFePO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.70502801 -26.9239432 -26.66619637 -26.66616172 -26.65239834] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25472547152 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFePO, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 1 done --------- Averaging over the following self-energies ['sig.inp.3.2', 'sig.inp.3.1'] saverage.py -o sig.inp sig.inp.3.2 sig.inp.3.1 files to average over: ['sig.inp.3.2', 'sig.inp.3.1'] output: sig.inp s_oo= [26.134213328203561, 26.397764733819731, 26.155509524079498, 26.157312622472524, 25.951791390986024] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.134213328203561, 26.397764733819731, 26.155509524079498, 26.157312622472524, 25.951791390986024] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 0 2 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.134213328203561, 26.397764733819731, 26.155509524079498, 26.157312622472524, 25.951791390986024] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 1 2 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.134213328203561, 26.397764733819731, 26.155509524079498, 26.157312622472524, 25.951791390986024] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 2 2 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.134213328203561, 26.397764733819731, 26.155509524079498, 26.157312622472524, 25.951791390986024] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 3 2 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.134213328203561, 26.397764733819731, 26.155509524079498, 26.157312622472524, 25.951791390986024] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 4 2 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.134213328203561, 26.397764733819731, 26.155509524079498, 26.157312622472524, 25.951791390986024] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 5 2 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.134213328203561, 26.397764733819731, 26.155509524079498, 26.157312622472524, 25.951791390986024] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 6 2 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.134213328203561, 26.397764733819731, 26.155509524079498, 26.157312622472524, 25.951791390986024] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 7 2 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.134213328203561, 26.397764733819731, 26.155509524079498, 26.157312622472524, 25.951791390986024] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 8 2 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.134213328203561, 26.397764733819731, 26.155509524079498, 26.157312622472524, 25.951791390986024] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 9 2 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.134213328203561, 26.397764733819731, 26.155509524079498, 26.157312622472524, 25.951791390986024] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.02user 0.03system 6:41.88elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+240outputs (0major+785minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFePO, indlt=LaFePO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFePO.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LaFePO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFePO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.70407963 -26.91627202 -26.66348136 -26.66344677 -26.64492849] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25351227507 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFePO, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.1247354872941, 26.39437787214424, 26.159772319742501, 26.162806338769251, 25.949556277594759] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.02user 0.06system 6:41.74elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+288outputs (0major+785minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFePO, indlt=LaFePO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFePO.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LaFePO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFePO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.70408204 -26.91627673 -26.66348215 -26.6634476 -26.64492675] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25738952752 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFePO, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 1 done --------- Averaging over the following self-energies ['sig.inp.4.2', 'sig.inp.4.1'] saverage.py -o sig.inp sig.inp.4.2 sig.inp.4.1 files to average over: ['sig.inp.4.2', 'sig.inp.4.1'] output: sig.inp s_oo= [26.131385955200088, 26.395477322811281, 26.159003190844871, 26.16049473685306, 25.954745188697789] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.131385955200088, 26.395477322811281, 26.159003190844871, 26.16049473685306, 25.954745188697789] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 0 3 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.131385955200088, 26.395477322811281, 26.159003190844871, 26.16049473685306, 25.954745188697789] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 1 3 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.131385955200088, 26.395477322811281, 26.159003190844871, 26.16049473685306, 25.954745188697789] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 2 3 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.131385955200088, 26.395477322811281, 26.159003190844871, 26.16049473685306, 25.954745188697789] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 3 3 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.131385955200088, 26.395477322811281, 26.159003190844871, 26.16049473685306, 25.954745188697789] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 4 3 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.131385955200088, 26.395477322811281, 26.159003190844871, 26.16049473685306, 25.954745188697789] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 5 3 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.131385955200088, 26.395477322811281, 26.159003190844871, 26.16049473685306, 25.954745188697789] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 6 3 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.131385955200088, 26.395477322811281, 26.159003190844871, 26.16049473685306, 25.954745188697789] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 7 3 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.131385955200088, 26.395477322811281, 26.159003190844871, 26.16049473685306, 25.954745188697789] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 8 3 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.131385955200088, 26.395477322811281, 26.159003190844871, 26.16049473685306, 25.954745188697789] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 9 3 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.131385955200088, 26.395477322811281, 26.159003190844871, 26.16049473685306, 25.954745188697789] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.02user 0.06system 6:42.85elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+288outputs (0major+784minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFePO, indlt=LaFePO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFePO.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LaFePO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFePO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.7015221 -26.91702191 -26.66164664 -26.661612 -26.64587581] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.2530741621 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFePO, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.134792940965649, 26.389598120818981, 26.15331712941687, 26.150371780661299, 25.95515024770954] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.06system 6:42.85elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+288outputs (0major+785minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFePO, indlt=LaFePO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFePO.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LaFePO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFePO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.70152298 -26.91702931 -26.66164797 -26.66161322 -26.6458812 ] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25447756802 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFePO, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 1 done --------- Averaging over the following self-energies ['sig.inp.5.2', 'sig.inp.5.1'] saverage.py -o sig.inp sig.inp.5.2 sig.inp.5.1 files to average over: ['sig.inp.5.2', 'sig.inp.5.1'] output: sig.inp s_oo= [26.138957736750999, 26.39824853912263, 26.154282556070001, 26.150136718135744, 25.951424975589141] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.138957736750999, 26.39824853912263, 26.154282556070001, 26.150136718135744, 25.951424975589141] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 0 4 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.138957736750999, 26.39824853912263, 26.154282556070001, 26.150136718135744, 25.951424975589141] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 1 4 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.138957736750999, 26.39824853912263, 26.154282556070001, 26.150136718135744, 25.951424975589141] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 2 4 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.138957736750999, 26.39824853912263, 26.154282556070001, 26.150136718135744, 25.951424975589141] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 3 4 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.138957736750999, 26.39824853912263, 26.154282556070001, 26.150136718135744, 25.951424975589141] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 4 4 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.138957736750999, 26.39824853912263, 26.154282556070001, 26.150136718135744, 25.951424975589141] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 5 4 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.138957736750999, 26.39824853912263, 26.154282556070001, 26.150136718135744, 25.951424975589141] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 6 4 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.138957736750999, 26.39824853912263, 26.154282556070001, 26.150136718135744, 25.951424975589141] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 7 4 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.138957736750999, 26.39824853912263, 26.154282556070001, 26.150136718135744, 25.951424975589141] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 8 4 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.138957736750999, 26.39824853912263, 26.154282556070001, 26.150136718135744, 25.951424975589141] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 9 4 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.138957736750999, 26.39824853912263, 26.154282556070001, 26.150136718135744, 25.951424975589141] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.04system 6:41.74elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+288outputs (0major+786minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFePO, indlt=LaFePO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFePO.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LaFePO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFePO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.69694205 -26.9107387 -26.65677375 -26.65673912 -26.63971719] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25132005709 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFePO, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.12900407345191, 26.392196213204791, 26.151725244515571, 26.151961307245958, 25.948240784205321] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.02user 0.02system 6:40.44elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+272outputs (0major+786minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFePO, indlt=LaFePO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFePO.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LaFePO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFePO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.69694577 -26.91074723 -26.6567759 -26.6567414 -26.63971949] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25578890362 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFePO, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 1 done --------- Averaging over the following self-energies ['sig.inp.6.2', 'sig.inp.6.1'] saverage.py -o sig.inp sig.inp.6.2 sig.inp.6.1 files to average over: ['sig.inp.6.2', 'sig.inp.6.1'] output: sig.inp s_oo= [26.132422312271849, 26.395133137885402, 26.149994870780368, 26.152352888245165, 25.947687664284054] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.132422312271849, 26.395133137885402, 26.149994870780368, 26.152352888245165, 25.947687664284054] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 0 5 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.132422312271849, 26.395133137885402, 26.149994870780368, 26.152352888245165, 25.947687664284054] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 1 5 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.132422312271849, 26.395133137885402, 26.149994870780368, 26.152352888245165, 25.947687664284054] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 2 5 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.132422312271849, 26.395133137885402, 26.149994870780368, 26.152352888245165, 25.947687664284054] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 3 5 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.132422312271849, 26.395133137885402, 26.149994870780368, 26.152352888245165, 25.947687664284054] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 4 5 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.132422312271849, 26.395133137885402, 26.149994870780368, 26.152352888245165, 25.947687664284054] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 5 5 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.132422312271849, 26.395133137885402, 26.149994870780368, 26.152352888245165, 25.947687664284054] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 6 5 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.132422312271849, 26.395133137885402, 26.149994870780368, 26.152352888245165, 25.947687664284054] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 7 5 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.132422312271849, 26.395133137885402, 26.149994870780368, 26.152352888245165, 25.947687664284054] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 8 5 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.132422312271849, 26.395133137885402, 26.149994870780368, 26.152352888245165, 25.947687664284054] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 9 5 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.132422312271849, 26.395133137885402, 26.149994870780368, 26.152352888245165, 25.947687664284054] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.03user 0.06system 6:39.18elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+256outputs (0major+786minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFePO, indlt=LaFePO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFePO.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LaFePO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFePO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.70281434 -26.92036589 -26.66339052 -26.66335595 -26.64922052] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25442648702 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFePO, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13611182530699, 26.401939482482909, 26.156531865853989, 26.160563156038219, 25.951146118291419] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.04user 0.06system 6:42.60elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+240outputs (0major+786minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFePO, indlt=LaFePO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFePO.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LaFePO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFePO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.70281114 -26.92035644 -26.66338741 -26.66335285 -26.64921391] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25391804867 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFePO, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 1 done --------- Averaging over the following self-energies ['sig.inp.7.2', 'sig.inp.7.1'] saverage.py -o sig.inp sig.inp.7.2 sig.inp.7.1 files to average over: ['sig.inp.7.2', 'sig.inp.7.1'] output: sig.inp s_oo= [26.13757743893904, 26.398945590573014, 26.15543116578727, 26.159618934160829, 25.953509157051037] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13757743893904, 26.398945590573014, 26.15543116578727, 26.159618934160829, 25.953509157051037] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 0 6 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13757743893904, 26.398945590573014, 26.15543116578727, 26.159618934160829, 25.953509157051037] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 1 6 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13757743893904, 26.398945590573014, 26.15543116578727, 26.159618934160829, 25.953509157051037] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 2 6 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13757743893904, 26.398945590573014, 26.15543116578727, 26.159618934160829, 25.953509157051037] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 3 6 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13757743893904, 26.398945590573014, 26.15543116578727, 26.159618934160829, 25.953509157051037] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 4 6 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13757743893904, 26.398945590573014, 26.15543116578727, 26.159618934160829, 25.953509157051037] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 5 6 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13757743893904, 26.398945590573014, 26.15543116578727, 26.159618934160829, 25.953509157051037] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 6 6 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13757743893904, 26.398945590573014, 26.15543116578727, 26.159618934160829, 25.953509157051037] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 7 6 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13757743893904, 26.398945590573014, 26.15543116578727, 26.159618934160829, 25.953509157051037] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 8 6 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13757743893904, 26.398945590573014, 26.15543116578727, 26.159618934160829, 25.953509157051037] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 9 6 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13757743893904, 26.398945590573014, 26.15543116578727, 26.159618934160829, 25.953509157051037] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.02user 0.07system 6:42.87elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+272outputs (0major+786minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFePO, indlt=LaFePO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFePO.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LaFePO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFePO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.70830619 -26.92285703 -26.66794824 -26.66791364 -26.65139346] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25690871702 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFePO, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.130833192952782, 26.406632743762671, 26.17661814511467, 26.171104247051218, 25.959835408823061] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.06system 6:42.03elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+280outputs (0major+785minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFePO, indlt=LaFePO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFePO.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LaFePO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFePO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.708304 -26.92284666 -26.66794344 -26.66790854 -26.65138122] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.2570652803 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFePO, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 1 done --------- Averaging over the following self-energies ['sig.inp.8.2', 'sig.inp.8.1'] saverage.py -o sig.inp sig.inp.8.2 sig.inp.8.1 files to average over: ['sig.inp.8.2', 'sig.inp.8.1'] output: sig.inp s_oo= [26.132494865727342, 26.403082525681246, 26.172046785907511, 26.165617023193761, 25.960839541675341] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.132494865727342, 26.403082525681246, 26.172046785907511, 26.165617023193761, 25.960839541675341] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 0 7 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.132494865727342, 26.403082525681246, 26.172046785907511, 26.165617023193761, 25.960839541675341] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 1 7 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.132494865727342, 26.403082525681246, 26.172046785907511, 26.165617023193761, 25.960839541675341] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 2 7 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.132494865727342, 26.403082525681246, 26.172046785907511, 26.165617023193761, 25.960839541675341] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 3 7 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.132494865727342, 26.403082525681246, 26.172046785907511, 26.165617023193761, 25.960839541675341] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 4 7 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.132494865727342, 26.403082525681246, 26.172046785907511, 26.165617023193761, 25.960839541675341] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 5 7 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.132494865727342, 26.403082525681246, 26.172046785907511, 26.165617023193761, 25.960839541675341] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 6 7 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.132494865727342, 26.403082525681246, 26.172046785907511, 26.165617023193761, 25.960839541675341] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 7 7 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.132494865727342, 26.403082525681246, 26.172046785907511, 26.165617023193761, 25.960839541675341] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 8 7 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.132494865727342, 26.403082525681246, 26.172046785907511, 26.165617023193761, 25.960839541675341] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 9 7 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.132494865727342, 26.403082525681246, 26.172046785907511, 26.165617023193761, 25.960839541675341] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.04user 0.05system 6:44.00elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+304outputs (0major+785minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFePO, indlt=LaFePO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFePO.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LaFePO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFePO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.70945573 -26.92650799 -26.66987188 -26.66983685 -26.6546617 ] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25965387598 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFePO, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.145233258087011, 26.411882368452339, 26.161736934513971, 26.165165022267502, 25.957824838577789] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.02user 0.04system 6:39.25elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+272outputs (0major+785minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFePO, indlt=LaFePO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFePO.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LaFePO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFePO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.70945255 -26.92649683 -26.66987236 -26.66983761 -26.65466411] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25345578569 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFePO, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 1 done --------- Averaging over the following self-energies ['sig.inp.9.2', 'sig.inp.9.1'] saverage.py -o sig.inp sig.inp.9.2 sig.inp.9.1 files to average over: ['sig.inp.9.2', 'sig.inp.9.1'] output: sig.inp s_oo= [26.143768058267355, 26.408344467686014, 26.165838711144772, 26.166671770269083, 25.961465568925021] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.143768058267355, 26.408344467686014, 26.165838711144772, 26.166671770269083, 25.961465568925021] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 0 8 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.143768058267355, 26.408344467686014, 26.165838711144772, 26.166671770269083, 25.961465568925021] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 1 8 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.143768058267355, 26.408344467686014, 26.165838711144772, 26.166671770269083, 25.961465568925021] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 2 8 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.143768058267355, 26.408344467686014, 26.165838711144772, 26.166671770269083, 25.961465568925021] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 3 8 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.143768058267355, 26.408344467686014, 26.165838711144772, 26.166671770269083, 25.961465568925021] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 4 8 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.143768058267355, 26.408344467686014, 26.165838711144772, 26.166671770269083, 25.961465568925021] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 5 8 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.143768058267355, 26.408344467686014, 26.165838711144772, 26.166671770269083, 25.961465568925021] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 6 8 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.143768058267355, 26.408344467686014, 26.165838711144772, 26.166671770269083, 25.961465568925021] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 7 8 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.143768058267355, 26.408344467686014, 26.165838711144772, 26.166671770269083, 25.961465568925021] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.02user 0.03system 6:44.01elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+256outputs (0major+785minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFePO, indlt=LaFePO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFePO.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LaFePO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFePO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.70660624 -26.91998303 -26.66601749 -26.66598272 -26.64853766] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25557925924 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFePO, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13386433883089, 26.402882207102721, 26.1632329082552, 26.16958048178487, 25.958071530582561] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.06system 6:42.61elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+256outputs (0major+785minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFePO, indlt=LaFePO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFePO.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LaFePO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFePO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.70660982 -26.9199908 -26.66601957 -26.66598497 -26.6485396 ] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25458365555 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFePO, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 1 done --------- Averaging over the following self-energies ['sig.inp.10.2', 'sig.inp.10.1'] saverage.py -o sig.inp sig.inp.10.2 sig.inp.10.1 files to average over: ['sig.inp.10.2', 'sig.inp.10.1'] output: sig.inp s_oo= [26.130688832189755, 26.40171722080979, 26.165154569483676, 26.168812873290726, 25.955821050995031] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.130688832189755, 26.40171722080979, 26.165154569483676, 26.168812873290726, 25.955821050995031] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 0 9 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.130688832189755, 26.40171722080979, 26.165154569483676, 26.168812873290726, 25.955821050995031] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 1 9 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.130688832189755, 26.40171722080979, 26.165154569483676, 26.168812873290726, 25.955821050995031] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 2 9 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.130688832189755, 26.40171722080979, 26.165154569483676, 26.168812873290726, 25.955821050995031] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 3 9 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.130688832189755, 26.40171722080979, 26.165154569483676, 26.168812873290726, 25.955821050995031] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 4 9 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.130688832189755, 26.40171722080979, 26.165154569483676, 26.168812873290726, 25.955821050995031] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 5 9 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.130688832189755, 26.40171722080979, 26.165154569483676, 26.168812873290726, 25.955821050995031] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 6 9 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.130688832189755, 26.40171722080979, 26.165154569483676, 26.168812873290726, 25.955821050995031] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 7 9 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.130688832189755, 26.40171722080979, 26.165154569483676, 26.168812873290726, 25.955821050995031] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 8 9 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.130688832189755, 26.40171722080979, 26.165154569483676, 26.168812873290726, 25.955821050995031] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 9 9 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.130688832189755, 26.40171722080979, 26.165154569483676, 26.168812873290726, 25.955821050995031] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.05system 6:43.05elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+248outputs (0major+783minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFePO, indlt=LaFePO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFePO.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LaFePO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFePO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.70343247 -26.91812503 -26.66334647 -26.66331188 -26.64667717] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.2551771862 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFePO, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.129942698631279, 26.395201047347829, 26.159317357156439, 26.165970605128692, 25.957039246021409] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.03user 0.04system 6:40.71elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+248outputs (0major+785minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFePO, indlt=LaFePO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFePO.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LaFePO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFePO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.70343389 -26.91813325 -26.66334715 -26.66331263 -26.64668038] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25313878182 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFePO, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 1 done --------- Averaging over the following self-energies ['sig.inp.11.2', 'sig.inp.11.1'] saverage.py -o sig.inp sig.inp.11.2 sig.inp.11.1 files to average over: ['sig.inp.11.2', 'sig.inp.11.1'] output: sig.inp s_oo= [26.128732729577795, 26.397712853478424, 26.160279685211979, 26.163386348210139, 25.952870542431462] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.128732729577795, 26.397712853478424, 26.160279685211979, 26.163386348210139, 25.952870542431462] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 0 10 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.128732729577795, 26.397712853478424, 26.160279685211979, 26.163386348210139, 25.952870542431462] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 1 10 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.128732729577795, 26.397712853478424, 26.160279685211979, 26.163386348210139, 25.952870542431462] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 2 10 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.128732729577795, 26.397712853478424, 26.160279685211979, 26.163386348210139, 25.952870542431462] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 3 10 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.128732729577795, 26.397712853478424, 26.160279685211979, 26.163386348210139, 25.952870542431462] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 4 10 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.128732729577795, 26.397712853478424, 26.160279685211979, 26.163386348210139, 25.952870542431462] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 5 10 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.128732729577795, 26.397712853478424, 26.160279685211979, 26.163386348210139, 25.952870542431462] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 6 10 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.128732729577795, 26.397712853478424, 26.160279685211979, 26.163386348210139, 25.952870542431462] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 7 10 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.128732729577795, 26.397712853478424, 26.160279685211979, 26.163386348210139, 25.952870542431462] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 8 10 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.128732729577795, 26.397712853478424, 26.160279685211979, 26.163386348210139, 25.952870542431462] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 9 10 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.128732729577795, 26.397712853478424, 26.160279685211979, 26.163386348210139, 25.952870542431462] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.02user 0.06system 6:46.54elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+280outputs (0major+786minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFePO, indlt=LaFePO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFePO.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LaFePO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFePO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.70123654 -26.91728346 -26.66190051 -26.66186591 -26.64585199] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25764176523 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFePO, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.136278115679112, 26.403288678572739, 26.156915227668321, 26.158844341035302, 25.953359454552949] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.03user 0.03system 6:42.97elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+272outputs (0major+784minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFePO, indlt=LaFePO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFePO.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LaFePO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFePO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.70123444 -26.91727637 -26.66190019 -26.66186557 -26.64585354] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25586609749 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFePO, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 1 done --------- Averaging over the following self-energies ['sig.inp.12.2', 'sig.inp.12.1'] saverage.py -o sig.inp sig.inp.12.2 sig.inp.12.1 files to average over: ['sig.inp.12.2', 'sig.inp.12.1'] output: sig.inp s_oo= [26.129465602952827, 26.403554912680924, 26.161413681503891, 26.16392476476706, 25.951432753772494] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.129465602952827, 26.403554912680924, 26.161413681503891, 26.16392476476706, 25.951432753772494] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 0 11 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.129465602952827, 26.403554912680924, 26.161413681503891, 26.16392476476706, 25.951432753772494] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 1 11 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.129465602952827, 26.403554912680924, 26.161413681503891, 26.16392476476706, 25.951432753772494] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 2 11 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.129465602952827, 26.403554912680924, 26.161413681503891, 26.16392476476706, 25.951432753772494] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 3 11 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.129465602952827, 26.403554912680924, 26.161413681503891, 26.16392476476706, 25.951432753772494] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 4 11 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.129465602952827, 26.403554912680924, 26.161413681503891, 26.16392476476706, 25.951432753772494] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 5 11 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.129465602952827, 26.403554912680924, 26.161413681503891, 26.16392476476706, 25.951432753772494] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 6 11 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.129465602952827, 26.403554912680924, 26.161413681503891, 26.16392476476706, 25.951432753772494] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 7 11 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.129465602952827, 26.403554912680924, 26.161413681503891, 26.16392476476706, 25.951432753772494] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 8 11 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.129465602952827, 26.403554912680924, 26.161413681503891, 26.16392476476706, 25.951432753772494] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 9 11 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.129465602952827, 26.403554912680924, 26.161413681503891, 26.16392476476706, 25.951432753772494] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.04user 0.06system 6:44.43elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+296outputs (0major+785minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFePO, indlt=LaFePO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFePO.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LaFePO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFePO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.69742866 -26.91841168 -26.65949618 -26.65946162 -26.64717916] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25439084924 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFePO, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.12596500809299, 26.392715293071841, 26.14712707711459, 26.15978692700525, 25.950164249986688] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.00user 0.06system 6:43.35elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+288outputs (0major+784minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFePO, indlt=LaFePO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFePO.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LaFePO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFePO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.69743229 -26.91842597 -26.65949889 -26.6594646 -26.64718679] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25421757914 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFePO, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 1 done --------- Averaging over the following self-energies ['sig.inp.13.2', 'sig.inp.13.1'] saverage.py -o sig.inp sig.inp.13.2 sig.inp.13.1 files to average over: ['sig.inp.13.2', 'sig.inp.13.1'] output: sig.inp s_oo= [26.126949887676552, 26.392855827957046, 26.147492385075079, 26.157526039618215, 25.947513075528409] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.126949887676552, 26.392855827957046, 26.147492385075079, 26.157526039618215, 25.947513075528409] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 0 12 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.126949887676552, 26.392855827957046, 26.147492385075079, 26.157526039618215, 25.947513075528409] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 1 12 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.126949887676552, 26.392855827957046, 26.147492385075079, 26.157526039618215, 25.947513075528409] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 2 12 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.126949887676552, 26.392855827957046, 26.147492385075079, 26.157526039618215, 25.947513075528409] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 3 12 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.126949887676552, 26.392855827957046, 26.147492385075079, 26.157526039618215, 25.947513075528409] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 4 12 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.126949887676552, 26.392855827957046, 26.147492385075079, 26.157526039618215, 25.947513075528409] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 5 12 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.126949887676552, 26.392855827957046, 26.147492385075079, 26.157526039618215, 25.947513075528409] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 6 12 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.126949887676552, 26.392855827957046, 26.147492385075079, 26.157526039618215, 25.947513075528409] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 7 12 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.126949887676552, 26.392855827957046, 26.147492385075079, 26.157526039618215, 25.947513075528409] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 8 12 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.126949887676552, 26.392855827957046, 26.147492385075079, 26.157526039618215, 25.947513075528409] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 9 12 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.126949887676552, 26.392855827957046, 26.147492385075079, 26.157526039618215, 25.947513075528409] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.02user 0.04system 6:41.90elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+240outputs (0major+786minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFePO, indlt=LaFePO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFePO.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LaFePO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFePO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.70094347 -26.91868309 -26.66182448 -26.6617901 -26.6475478 ] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25775386322 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFePO, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14748333937121, 26.411863643330481, 26.152828978110819, 26.159582324152819, 25.952411110958671] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.02user 0.04system 6:44.17elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+240outputs (0major+785minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFePO, indlt=LaFePO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFePO.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LaFePO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFePO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.70093484 -26.91865754 -26.66181971 -26.66178521 -26.64754096] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25296036549 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFePO, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 1 done --------- Averaging over the following self-energies ['sig.inp.14.2', 'sig.inp.14.1'] saverage.py -o sig.inp sig.inp.14.2 sig.inp.14.1 files to average over: ['sig.inp.14.2', 'sig.inp.14.1'] output: sig.inp s_oo= [26.14413250753454, 26.406919472784541, 26.15735284504736, 26.156916507899943, 25.955162296803422] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14413250753454, 26.406919472784541, 26.15735284504736, 26.156916507899943, 25.955162296803422] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 0 13 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14413250753454, 26.406919472784541, 26.15735284504736, 26.156916507899943, 25.955162296803422] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 1 13 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14413250753454, 26.406919472784541, 26.15735284504736, 26.156916507899943, 25.955162296803422] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 2 13 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14413250753454, 26.406919472784541, 26.15735284504736, 26.156916507899943, 25.955162296803422] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 3 13 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14413250753454, 26.406919472784541, 26.15735284504736, 26.156916507899943, 25.955162296803422] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 4 13 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14413250753454, 26.406919472784541, 26.15735284504736, 26.156916507899943, 25.955162296803422] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 5 13 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14413250753454, 26.406919472784541, 26.15735284504736, 26.156916507899943, 25.955162296803422] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 6 13 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14413250753454, 26.406919472784541, 26.15735284504736, 26.156916507899943, 25.955162296803422] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 7 13 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14413250753454, 26.406919472784541, 26.15735284504736, 26.156916507899943, 25.955162296803422] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 8 13 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14413250753454, 26.406919472784541, 26.15735284504736, 26.156916507899943, 25.955162296803422] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 9 13 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14413250753454, 26.406919472784541, 26.15735284504736, 26.156916507899943, 25.955162296803422] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.02user 0.04system 6:38.34elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+256outputs (0major+785minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFePO, indlt=LaFePO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFePO.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LaFePO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFePO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.70220663 -26.91852172 -26.66247224 -26.66243755 -26.64748293] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25649655013 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFePO, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.136609979705671, 26.402413251094671, 26.15097995518229, 26.159026949358001, 25.950853142513822] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.05system 6:42.78elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+288outputs (0major+785minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFePO, indlt=LaFePO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFePO.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LaFePO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFePO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.70220991 -26.91852836 -26.66247477 -26.66244033 -26.64748631] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25385893452 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFePO, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 1 done --------- Averaging over the following self-energies ['sig.inp.15.2', 'sig.inp.15.1'] saverage.py -o sig.inp sig.inp.15.2 sig.inp.15.1 files to average over: ['sig.inp.15.2', 'sig.inp.15.1'] output: sig.inp s_oo= [26.135941227710568, 26.400145098411073, 26.153613027345045, 26.15449009650013, 25.951845639723089] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.135941227710568, 26.400145098411073, 26.153613027345045, 26.15449009650013, 25.951845639723089] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 0 14 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.135941227710568, 26.400145098411073, 26.153613027345045, 26.15449009650013, 25.951845639723089] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 1 14 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.135941227710568, 26.400145098411073, 26.153613027345045, 26.15449009650013, 25.951845639723089] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 2 14 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.135941227710568, 26.400145098411073, 26.153613027345045, 26.15449009650013, 25.951845639723089] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 3 14 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.135941227710568, 26.400145098411073, 26.153613027345045, 26.15449009650013, 25.951845639723089] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 4 14 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.135941227710568, 26.400145098411073, 26.153613027345045, 26.15449009650013, 25.951845639723089] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 5 14 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.135941227710568, 26.400145098411073, 26.153613027345045, 26.15449009650013, 25.951845639723089] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 6 14 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.135941227710568, 26.400145098411073, 26.153613027345045, 26.15449009650013, 25.951845639723089] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 7 14 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.135941227710568, 26.400145098411073, 26.153613027345045, 26.15449009650013, 25.951845639723089] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 8 14 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.135941227710568, 26.400145098411073, 26.153613027345045, 26.15449009650013, 25.951845639723089] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 9 14 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.135941227710568, 26.400145098411073, 26.153613027345045, 26.15449009650013, 25.951845639723089] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.03system 6:43.91elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+248outputs (0major+785minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFePO, indlt=LaFePO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFePO.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LaFePO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFePO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.69702533 -26.90881276 -26.65642685 -26.65639246 -26.63787628] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25441520884 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFePO, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.12766709031558, 26.398078165314949, 26.158572631240869, 26.155017411750649, 25.94628726732746] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.06system 6:41.59elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+256outputs (0major+784minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFePO, indlt=LaFePO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFePO.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LaFePO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFePO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.69702798 -26.90881615 -26.65642907 -26.65639462 -26.6378765 ] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.24970979687 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFePO, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 1 done --------- Averaging over the following self-energies ['sig.inp.16.2', 'sig.inp.16.1'] saverage.py -o sig.inp sig.inp.16.2 sig.inp.16.1 files to average over: ['sig.inp.16.2', 'sig.inp.16.1'] output: sig.inp s_oo= [26.12382619603865, 26.395399673170722, 26.154777756560065, 26.155308288628767, 25.94372243068042] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.12382619603865, 26.395399673170722, 26.154777756560065, 26.155308288628767, 25.94372243068042] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 0 15 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.12382619603865, 26.395399673170722, 26.154777756560065, 26.155308288628767, 25.94372243068042] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 1 15 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.12382619603865, 26.395399673170722, 26.154777756560065, 26.155308288628767, 25.94372243068042] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 2 15 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.12382619603865, 26.395399673170722, 26.154777756560065, 26.155308288628767, 25.94372243068042] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 3 15 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.12382619603865, 26.395399673170722, 26.154777756560065, 26.155308288628767, 25.94372243068042] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 4 15 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.12382619603865, 26.395399673170722, 26.154777756560065, 26.155308288628767, 25.94372243068042] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 5 15 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.12382619603865, 26.395399673170722, 26.154777756560065, 26.155308288628767, 25.94372243068042] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 6 15 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.12382619603865, 26.395399673170722, 26.154777756560065, 26.155308288628767, 25.94372243068042] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 7 15 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.12382619603865, 26.395399673170722, 26.154777756560065, 26.155308288628767, 25.94372243068042] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 8 15 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.12382619603865, 26.395399673170722, 26.154777756560065, 26.155308288628767, 25.94372243068042] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 9 15 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.12382619603865, 26.395399673170722, 26.154777756560065, 26.155308288628767, 25.94372243068042] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.02user 0.05system 6:44.31elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+256outputs (0major+785minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFePO, indlt=LaFePO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFePO.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LaFePO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFePO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.69974323 -26.91573941 -26.66031527 -26.66028071 -26.64413104] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25488334669 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFePO, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.125187201202959, 26.39454372183215, 26.16026038411885, 26.162733304891951, 25.954228271259812] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.03user 0.04system 6:43.38elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+256outputs (0major+784minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFePO, indlt=LaFePO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFePO.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LaFePO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFePO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.69974082 -26.91573907 -26.66031043 -26.66027583 -26.64412438] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25602082326 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFePO, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 1 done --------- Averaging over the following self-energies ['sig.inp.17.2', 'sig.inp.17.1'] saverage.py -o sig.inp sig.inp.17.2 sig.inp.17.1 files to average over: ['sig.inp.17.2', 'sig.inp.17.1'] output: sig.inp s_oo= [26.125943327933815, 26.397302987287127, 26.158405428629628, 26.161102232605955, 25.951924973960949] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.125943327933815, 26.397302987287127, 26.158405428629628, 26.161102232605955, 25.951924973960949] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 0 16 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.125943327933815, 26.397302987287127, 26.158405428629628, 26.161102232605955, 25.951924973960949] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 1 16 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.125943327933815, 26.397302987287127, 26.158405428629628, 26.161102232605955, 25.951924973960949] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 2 16 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.125943327933815, 26.397302987287127, 26.158405428629628, 26.161102232605955, 25.951924973960949] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 3 16 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.125943327933815, 26.397302987287127, 26.158405428629628, 26.161102232605955, 25.951924973960949] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 4 16 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.125943327933815, 26.397302987287127, 26.158405428629628, 26.161102232605955, 25.951924973960949] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 5 16 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.125943327933815, 26.397302987287127, 26.158405428629628, 26.161102232605955, 25.951924973960949] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 6 16 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.125943327933815, 26.397302987287127, 26.158405428629628, 26.161102232605955, 25.951924973960949] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 7 16 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.125943327933815, 26.397302987287127, 26.158405428629628, 26.161102232605955, 25.951924973960949] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 8 16 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.125943327933815, 26.397302987287127, 26.158405428629628, 26.161102232605955, 25.951924973960949] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 9 16 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.125943327933815, 26.397302987287127, 26.158405428629628, 26.161102232605955, 25.951924973960949] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.02user 0.05system 6:39.59elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+264outputs (0major+785minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFePO, indlt=LaFePO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFePO.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LaFePO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFePO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.69663217 -26.91607102 -26.65832803 -26.65829349 -26.64479078] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25690257643 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFePO, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.132948463115738, 26.403813464534679, 26.148059573216131, 26.15209912427947, 25.941325480328789] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.02user 0.05system 6:42.82elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+264outputs (0major+784minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFePO, indlt=LaFePO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFePO.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LaFePO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFePO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.69663222 -26.91606402 -26.65833251 -26.65829808 -26.64479846] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25221064786 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFePO, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 1 done --------- Averaging over the following self-energies ['sig.inp.18.2', 'sig.inp.18.1'] saverage.py -o sig.inp sig.inp.18.2 sig.inp.18.1 files to average over: ['sig.inp.18.2', 'sig.inp.18.1'] output: sig.inp s_oo= [26.128597422039679, 26.401387644447905, 26.15330306059391, 26.15594355920684, 25.942725432566753] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.128597422039679, 26.401387644447905, 26.15330306059391, 26.15594355920684, 25.942725432566753] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 0 17 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.128597422039679, 26.401387644447905, 26.15330306059391, 26.15594355920684, 25.942725432566753] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 1 17 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.128597422039679, 26.401387644447905, 26.15330306059391, 26.15594355920684, 25.942725432566753] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 2 17 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.128597422039679, 26.401387644447905, 26.15330306059391, 26.15594355920684, 25.942725432566753] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 3 17 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.128597422039679, 26.401387644447905, 26.15330306059391, 26.15594355920684, 25.942725432566753] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 4 17 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.128597422039679, 26.401387644447905, 26.15330306059391, 26.15594355920684, 25.942725432566753] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 5 17 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.128597422039679, 26.401387644447905, 26.15330306059391, 26.15594355920684, 25.942725432566753] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 6 17 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.128597422039679, 26.401387644447905, 26.15330306059391, 26.15594355920684, 25.942725432566753] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 7 17 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.128597422039679, 26.401387644447905, 26.15330306059391, 26.15594355920684, 25.942725432566753] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 8 17 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.128597422039679, 26.401387644447905, 26.15330306059391, 26.15594355920684, 25.942725432566753] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 9 17 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.128597422039679, 26.401387644447905, 26.15330306059391, 26.15594355920684, 25.942725432566753] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.04system 6:41.66elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+264outputs (0major+785minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFePO, indlt=LaFePO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFePO.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LaFePO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFePO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.69512808 -26.90907971 -26.65511177 -26.65507738 -26.63792796] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25832783248 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFePO, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13709629025125, 26.40247451452127, 26.157155158804901, 26.155449731184358, 25.94970212899344] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.04user 0.04system 6:41.93elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+288outputs (0major+786minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFePO, indlt=LaFePO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFePO.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LaFePO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFePO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.69512468 -26.90907692 -26.65510844 -26.65507389 -26.63792443] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25454746082 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFePO, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 1 done --------- Averaging over the following self-energies ['sig.inp.19.2', 'sig.inp.19.1'] saverage.py -o sig.inp sig.inp.19.2 sig.inp.19.1 files to average over: ['sig.inp.19.2', 'sig.inp.19.1'] output: sig.inp s_oo= [26.128474054664544, 26.398148211203544, 26.1590510693478, 26.158111267988129, 25.947377701675073] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.128474054664544, 26.398148211203544, 26.1590510693478, 26.158111267988129, 25.947377701675073] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 0 18 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.128474054664544, 26.398148211203544, 26.1590510693478, 26.158111267988129, 25.947377701675073] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 1 18 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.128474054664544, 26.398148211203544, 26.1590510693478, 26.158111267988129, 25.947377701675073] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 2 18 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.128474054664544, 26.398148211203544, 26.1590510693478, 26.158111267988129, 25.947377701675073] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 3 18 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.128474054664544, 26.398148211203544, 26.1590510693478, 26.158111267988129, 25.947377701675073] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 4 18 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.128474054664544, 26.398148211203544, 26.1590510693478, 26.158111267988129, 25.947377701675073] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 5 18 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.128474054664544, 26.398148211203544, 26.1590510693478, 26.158111267988129, 25.947377701675073] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 6 18 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.128474054664544, 26.398148211203544, 26.1590510693478, 26.158111267988129, 25.947377701675073] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 7 18 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.128474054664544, 26.398148211203544, 26.1590510693478, 26.158111267988129, 25.947377701675073] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 8 18 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.128474054664544, 26.398148211203544, 26.1590510693478, 26.158111267988129, 25.947377701675073] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 9 18 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.128474054664544, 26.398148211203544, 26.1590510693478, 26.158111267988129, 25.947377701675073] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.02user 0.05system 6:42.31elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+312outputs (0major+785minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFePO, indlt=LaFePO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFePO.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LaFePO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFePO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.69483711 -26.91252541 -26.65605132 -26.65601673 -26.64131382] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25434334336 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFePO, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.123194003750271, 26.39500256637788, 26.154573093782439, 26.164764770625691, 25.946087797342269] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.03user 0.06system 6:40.27elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+264outputs (0major+786minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFePO, indlt=LaFePO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFePO.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LaFePO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFePO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.69483884 -26.9125297 -26.65605199 -26.65601769 -26.64131403] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25413535584 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFePO, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 1 done --------- Averaging over the following self-energies ['sig.inp.20.2', 'sig.inp.20.1'] saverage.py -o sig.inp sig.inp.20.2 sig.inp.20.1 files to average over: ['sig.inp.20.2', 'sig.inp.20.1'] output: sig.inp s_oo= [26.121125343539301, 26.39281697984342, 26.153648625723285, 26.159275102731918, 25.943444164869817] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.121125343539301, 26.39281697984342, 26.153648625723285, 26.159275102731918, 25.943444164869817] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 0 19 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.121125343539301, 26.39281697984342, 26.153648625723285, 26.159275102731918, 25.943444164869817] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 1 19 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.121125343539301, 26.39281697984342, 26.153648625723285, 26.159275102731918, 25.943444164869817] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 2 19 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.121125343539301, 26.39281697984342, 26.153648625723285, 26.159275102731918, 25.943444164869817] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 3 19 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.121125343539301, 26.39281697984342, 26.153648625723285, 26.159275102731918, 25.943444164869817] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 4 19 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.121125343539301, 26.39281697984342, 26.153648625723285, 26.159275102731918, 25.943444164869817] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 5 19 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.121125343539301, 26.39281697984342, 26.153648625723285, 26.159275102731918, 25.943444164869817] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 6 19 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.121125343539301, 26.39281697984342, 26.153648625723285, 26.159275102731918, 25.943444164869817] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 7 19 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.121125343539301, 26.39281697984342, 26.153648625723285, 26.159275102731918, 25.943444164869817] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 8 19 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.121125343539301, 26.39281697984342, 26.153648625723285, 26.159275102731918, 25.943444164869817] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 9 19 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.121125343539301, 26.39281697984342, 26.153648625723285, 26.159275102731918, 25.943444164869817] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.04user 0.07system 6:41.30elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+256outputs (0major+786minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFePO, indlt=LaFePO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFePO.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LaFePO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFePO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.69980081 -26.91823142 -26.66096679 -26.66093233 -26.64690833] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25593061011 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFePO, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.122050638988348, 26.398909983969482, 26.151815984054359, 26.167361373478592, 25.944262090871678] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.02user 0.04system 6:39.75elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+248outputs (0major+785minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFePO, indlt=LaFePO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFePO.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LaFePO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFePO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.69979933 -26.9182237 -26.66096545 -26.66093124 -26.64690553] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25349263637 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFePO, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 1 done --------- Averaging over the following self-energies ['sig.inp.21.2', 'sig.inp.21.1'] saverage.py -o sig.inp sig.inp.21.2 sig.inp.21.1 files to average over: ['sig.inp.21.2', 'sig.inp.21.1'] output: sig.inp s_oo= [26.125951654257818, 26.401448736066598, 26.155970338252807, 26.164656534268715, 25.946112160958727] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.125951654257818, 26.401448736066598, 26.155970338252807, 26.164656534268715, 25.946112160958727] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 0 20 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.125951654257818, 26.401448736066598, 26.155970338252807, 26.164656534268715, 25.946112160958727] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 1 20 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.125951654257818, 26.401448736066598, 26.155970338252807, 26.164656534268715, 25.946112160958727] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 2 20 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.125951654257818, 26.401448736066598, 26.155970338252807, 26.164656534268715, 25.946112160958727] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 3 20 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.125951654257818, 26.401448736066598, 26.155970338252807, 26.164656534268715, 25.946112160958727] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 4 20 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.125951654257818, 26.401448736066598, 26.155970338252807, 26.164656534268715, 25.946112160958727] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 5 20 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.125951654257818, 26.401448736066598, 26.155970338252807, 26.164656534268715, 25.946112160958727] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 6 20 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.125951654257818, 26.401448736066598, 26.155970338252807, 26.164656534268715, 25.946112160958727] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 7 20 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.125951654257818, 26.401448736066598, 26.155970338252807, 26.164656534268715, 25.946112160958727] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 8 20 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.125951654257818, 26.401448736066598, 26.155970338252807, 26.164656534268715, 25.946112160958727] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 9 20 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.125951654257818, 26.401448736066598, 26.155970338252807, 26.164656534268715, 25.946112160958727] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.00user 0.02system 6:42.76elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+272outputs (0major+786minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFePO, indlt=LaFePO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFePO.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LaFePO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFePO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.6958262 -26.91229559 -26.6567774 -26.65674307 -26.6409271 ] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25346401937 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFePO, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.120057825108869, 26.389332571039251, 26.150423489668071, 26.15615779808898, 25.94465470149018] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.02user 0.04system 6:46.84elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+240outputs (0major+785minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFePO, indlt=LaFePO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFePO.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LaFePO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFePO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.6958303 -26.91231148 -26.65678021 -26.65674582 -26.64093361] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25160634199 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFePO, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 1 done --------- Averaging over the following self-energies ['sig.inp.22.2', 'sig.inp.22.1'] saverage.py -o sig.inp sig.inp.22.2 sig.inp.22.1 files to average over: ['sig.inp.22.2', 'sig.inp.22.1'] output: sig.inp s_oo= [26.117285308616975, 26.389397976325959, 26.153343529771703, 26.159375819352995, 25.943353151689777] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.117285308616975, 26.389397976325959, 26.153343529771703, 26.159375819352995, 25.943353151689777] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 0 21 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.117285308616975, 26.389397976325959, 26.153343529771703, 26.159375819352995, 25.943353151689777] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 1 21 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.117285308616975, 26.389397976325959, 26.153343529771703, 26.159375819352995, 25.943353151689777] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 2 21 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.117285308616975, 26.389397976325959, 26.153343529771703, 26.159375819352995, 25.943353151689777] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 3 21 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.117285308616975, 26.389397976325959, 26.153343529771703, 26.159375819352995, 25.943353151689777] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 4 21 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.117285308616975, 26.389397976325959, 26.153343529771703, 26.159375819352995, 25.943353151689777] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 5 21 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.117285308616975, 26.389397976325959, 26.153343529771703, 26.159375819352995, 25.943353151689777] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 6 21 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.117285308616975, 26.389397976325959, 26.153343529771703, 26.159375819352995, 25.943353151689777] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 7 21 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.117285308616975, 26.389397976325959, 26.153343529771703, 26.159375819352995, 25.943353151689777] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 8 21 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.117285308616975, 26.389397976325959, 26.153343529771703, 26.159375819352995, 25.943353151689777] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 9 21 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.117285308616975, 26.389397976325959, 26.153343529771703, 26.159375819352995, 25.943353151689777] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.05system 9:50.00elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+336outputs (0major+785minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFePO, indlt=LaFePO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFePO.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LaFePO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFePO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.69339053 -26.90735706 -26.65366872 -26.65363446 -26.63644514] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25105735927 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFePO, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.124519613533941, 26.39477259996913, 26.14575357416496, 26.152421736504369, 25.93720226467368] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.04user 0.08system 9:40.51elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+312outputs (0major+785minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFePO, indlt=LaFePO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFePO.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LaFePO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFePO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.69338979 -26.9073509 -26.65367129 -26.6536371 -26.63645031] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25092358131 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFePO, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 1 done --------- Averaging over the following self-energies ['sig.inp.23.2', 'sig.inp.23.1'] saverage.py -o sig.inp sig.inp.23.2 sig.inp.23.1 files to average over: ['sig.inp.23.2', 'sig.inp.23.1'] output: sig.inp s_oo= [26.127448983578375, 26.392690020893646, 26.147722943295445, 26.152549692852922, 25.944531262459549] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.127448983578375, 26.392690020893646, 26.147722943295445, 26.152549692852922, 25.944531262459549] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 0 22 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.127448983578375, 26.392690020893646, 26.147722943295445, 26.152549692852922, 25.944531262459549] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 1 22 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.127448983578375, 26.392690020893646, 26.147722943295445, 26.152549692852922, 25.944531262459549] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 2 22 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.127448983578375, 26.392690020893646, 26.147722943295445, 26.152549692852922, 25.944531262459549] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 3 22 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.127448983578375, 26.392690020893646, 26.147722943295445, 26.152549692852922, 25.944531262459549] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 4 22 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.127448983578375, 26.392690020893646, 26.147722943295445, 26.152549692852922, 25.944531262459549] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 5 22 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.127448983578375, 26.392690020893646, 26.147722943295445, 26.152549692852922, 25.944531262459549] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 6 22 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.127448983578375, 26.392690020893646, 26.147722943295445, 26.152549692852922, 25.944531262459549] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 7 22 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.127448983578375, 26.392690020893646, 26.147722943295445, 26.152549692852922, 25.944531262459549] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 8 22 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.127448983578375, 26.392690020893646, 26.147722943295445, 26.152549692852922, 25.944531262459549] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 9 22 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.127448983578375, 26.392690020893646, 26.147722943295445, 26.152549692852922, 25.944531262459549] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.05system 9:44.61elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+328outputs (0major+785minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFePO, indlt=LaFePO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFePO.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LaFePO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFePO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.69452473 -26.91332252 -26.65550965 -26.65547532 -26.64227919] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25254850061 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFePO, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.119154542371039, 26.386349458234729, 26.16047449929194, 26.15703515308244, 25.95265855065033] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.03user 0.04system 9:42.71elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+304outputs (0major+786minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFePO, indlt=LaFePO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFePO.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LaFePO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFePO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.69452543 -26.9133297 -26.65550638 -26.65547179 -26.6422729 ] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25302350676 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFePO, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 1 done --------- Averaging over the following self-energies ['sig.inp.24.2', 'sig.inp.24.1'] saverage.py -o sig.inp sig.inp.24.2 sig.inp.24.1 files to average over: ['sig.inp.24.2', 'sig.inp.24.1'] output: sig.inp s_oo= [26.120146024634355, 26.391531303938748, 26.157566972688436, 26.154386701034653, 25.944648140846041] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.120146024634355, 26.391531303938748, 26.157566972688436, 26.154386701034653, 25.944648140846041] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 0 23 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.120146024634355, 26.391531303938748, 26.157566972688436, 26.154386701034653, 25.944648140846041] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 1 23 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.120146024634355, 26.391531303938748, 26.157566972688436, 26.154386701034653, 25.944648140846041] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 2 23 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.120146024634355, 26.391531303938748, 26.157566972688436, 26.154386701034653, 25.944648140846041] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 3 23 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.120146024634355, 26.391531303938748, 26.157566972688436, 26.154386701034653, 25.944648140846041] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 4 23 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.120146024634355, 26.391531303938748, 26.157566972688436, 26.154386701034653, 25.944648140846041] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 5 23 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.120146024634355, 26.391531303938748, 26.157566972688436, 26.154386701034653, 25.944648140846041] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 6 23 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.120146024634355, 26.391531303938748, 26.157566972688436, 26.154386701034653, 25.944648140846041] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 7 23 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.120146024634355, 26.391531303938748, 26.157566972688436, 26.154386701034653, 25.944648140846041] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 8 23 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.120146024634355, 26.391531303938748, 26.157566972688436, 26.154386701034653, 25.944648140846041] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 9 23 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.120146024634355, 26.391531303938748, 26.157566972688436, 26.154386701034653, 25.944648140846041] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.00user 0.02system 9:34.26elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+312outputs (0major+785minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFePO, indlt=LaFePO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFePO.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LaFePO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFePO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.69280643 -26.91023164 -26.65358472 -26.6535502 -26.63924958] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.2520244672 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFePO, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.128032779803739, 26.391347434107882, 26.144584955643921, 26.145860659669911, 25.945015056429462] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.02user 0.04system 9:55.25elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+312outputs (0major+785minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFePO, indlt=LaFePO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFePO.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LaFePO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFePO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.69280589 -26.91023208 -26.65358582 -26.65355141 -26.63925614] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.248974983 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFePO, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 1 done --------- Averaging over the following self-energies ['sig.inp.25.2', 'sig.inp.25.1'] saverage.py -o sig.inp sig.inp.25.2 sig.inp.25.1 files to average over: ['sig.inp.25.2', 'sig.inp.25.1'] output: sig.inp s_oo= [26.124516715934803, 26.388969358905676, 26.146223004577898, 26.144492954769468, 25.942246996760204] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.124516715934803, 26.388969358905676, 26.146223004577898, 26.144492954769468, 25.942246996760204] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 0 24 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.124516715934803, 26.388969358905676, 26.146223004577898, 26.144492954769468, 25.942246996760204] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 1 24 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.124516715934803, 26.388969358905676, 26.146223004577898, 26.144492954769468, 25.942246996760204] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 2 24 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.124516715934803, 26.388969358905676, 26.146223004577898, 26.144492954769468, 25.942246996760204] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 3 24 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.124516715934803, 26.388969358905676, 26.146223004577898, 26.144492954769468, 25.942246996760204] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 4 24 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.124516715934803, 26.388969358905676, 26.146223004577898, 26.144492954769468, 25.942246996760204] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 5 24 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.124516715934803, 26.388969358905676, 26.146223004577898, 26.144492954769468, 25.942246996760204] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 6 24 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.124516715934803, 26.388969358905676, 26.146223004577898, 26.144492954769468, 25.942246996760204] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 7 24 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.124516715934803, 26.388969358905676, 26.146223004577898, 26.144492954769468, 25.942246996760204] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 8 24 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.124516715934803, 26.388969358905676, 26.146223004577898, 26.144492954769468, 25.942246996760204] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 9 24 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.124516715934803, 26.388969358905676, 26.146223004577898, 26.144492954769468, 25.942246996760204] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.03user 0.03system 9:50.90elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+304outputs (0major+786minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFePO, indlt=LaFePO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFePO.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LaFePO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFePO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.69364131 -26.91106935 -26.6544211 -26.65438663 -26.64009104] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25005644965 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFePO, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.12248508151399, 26.394083518813499, 26.149797136869051, 26.14806848492195, 25.93725915592147] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.04user 0.02system 9:29.67elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+312outputs (0major+785minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFePO, indlt=LaFePO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFePO.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LaFePO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFePO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.69364132 -26.91106337 -26.6544221 -26.65438767 -26.64008946] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25042873277 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFePO, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 1 done --------- Averaging over the following self-energies ['sig.inp.26.2', 'sig.inp.26.1'] saverage.py -o sig.inp sig.inp.26.2 sig.inp.26.1 files to average over: ['sig.inp.26.2', 'sig.inp.26.1'] output: sig.inp s_oo= [26.121961427624818, 26.387194074592827, 26.150382667057897, 26.146065485124602, 25.942464903716346] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.121961427624818, 26.387194074592827, 26.150382667057897, 26.146065485124602, 25.942464903716346] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 0 25 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.121961427624818, 26.387194074592827, 26.150382667057897, 26.146065485124602, 25.942464903716346] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 1 25 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.121961427624818, 26.387194074592827, 26.150382667057897, 26.146065485124602, 25.942464903716346] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 2 25 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.121961427624818, 26.387194074592827, 26.150382667057897, 26.146065485124602, 25.942464903716346] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 3 25 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.121961427624818, 26.387194074592827, 26.150382667057897, 26.146065485124602, 25.942464903716346] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 4 25 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.121961427624818, 26.387194074592827, 26.150382667057897, 26.146065485124602, 25.942464903716346] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 5 25 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.121961427624818, 26.387194074592827, 26.150382667057897, 26.146065485124602, 25.942464903716346] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 6 25 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.121961427624818, 26.387194074592827, 26.150382667057897, 26.146065485124602, 25.942464903716346] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 7 25 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.121961427624818, 26.387194074592827, 26.150382667057897, 26.146065485124602, 25.942464903716346] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 8 25 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.121961427624818, 26.387194074592827, 26.150382667057897, 26.146065485124602, 25.942464903716346] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 9 25 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.121961427624818, 26.387194074592827, 26.150382667057897, 26.146065485124602, 25.942464903716346] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.03user 0.06system 9:38.52elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+304outputs (0major+786minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFePO, indlt=LaFePO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFePO.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LaFePO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFePO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.69453993 -26.91196963 -26.65531905 -26.6552845 -26.64098758] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.24819873385 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFePO, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.118334211932549, 26.380518466892099, 26.148911013843161, 26.150644754182249, 25.946760926833019] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.04user 0.06system 9:53.41elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+336outputs (0major+785minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFePO, indlt=LaFePO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFePO.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LaFePO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFePO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.69454092 -26.91197761 -26.65531782 -26.6552834 -26.6409864 ] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25130485658 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFePO, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 1 done --------- Averaging over the following self-energies ['sig.inp.27.2', 'sig.inp.27.1'] saverage.py -o sig.inp sig.inp.27.2 sig.inp.27.1 files to average over: ['sig.inp.27.2', 'sig.inp.27.1'] output: sig.inp s_oo= [26.120092782907825, 26.385925677566192, 26.148748731516616, 26.151745936565785, 25.943664902302963] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.120092782907825, 26.385925677566192, 26.148748731516616, 26.151745936565785, 25.943664902302963] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 0 26 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.120092782907825, 26.385925677566192, 26.148748731516616, 26.151745936565785, 25.943664902302963] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 1 26 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.120092782907825, 26.385925677566192, 26.148748731516616, 26.151745936565785, 25.943664902302963] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 2 26 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.120092782907825, 26.385925677566192, 26.148748731516616, 26.151745936565785, 25.943664902302963] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 3 26 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.120092782907825, 26.385925677566192, 26.148748731516616, 26.151745936565785, 25.943664902302963] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 4 26 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.120092782907825, 26.385925677566192, 26.148748731516616, 26.151745936565785, 25.943664902302963] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 5 26 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.120092782907825, 26.385925677566192, 26.148748731516616, 26.151745936565785, 25.943664902302963] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 6 26 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.120092782907825, 26.385925677566192, 26.148748731516616, 26.151745936565785, 25.943664902302963] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 7 26 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.120092782907825, 26.385925677566192, 26.148748731516616, 26.151745936565785, 25.943664902302963] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 8 26 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.120092782907825, 26.385925677566192, 26.148748731516616, 26.151745936565785, 25.943664902302963] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 9 26 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.120092782907825, 26.385925677566192, 26.148748731516616, 26.151745936565785, 25.943664902302963] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.02user 0.04system 9:58.37elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+312outputs (0major+785minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFePO, indlt=LaFePO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFePO.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LaFePO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFePO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.6945995 -26.91203044 -26.65537775 -26.65534338 -26.64104554] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25453117174 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFePO, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.130820218603709, 26.4014638963762, 26.152024071436969, 26.15415050079109, 25.940402416796768] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.04user 0.03system 9:42.52elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+304outputs (0major+786minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFePO, indlt=LaFePO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFePO.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LaFePO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFePO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.69459488 -26.91201059 -26.65537682 -26.65534245 -26.64104215] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25315497479 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFePO, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 1 done --------- Averaging over the following self-energies ['sig.inp.28.2', 'sig.inp.28.1'] saverage.py -o sig.inp sig.inp.28.2 sig.inp.28.1 files to average over: ['sig.inp.28.2', 'sig.inp.28.1'] output: sig.inp s_oo= [26.129000340699914, 26.397720597408945, 26.15078710323067, 26.153907896696225, 25.941477634222828] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.129000340699914, 26.397720597408945, 26.15078710323067, 26.153907896696225, 25.941477634222828] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 0 27 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.129000340699914, 26.397720597408945, 26.15078710323067, 26.153907896696225, 25.941477634222828] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 1 27 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.129000340699914, 26.397720597408945, 26.15078710323067, 26.153907896696225, 25.941477634222828] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 2 27 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.129000340699914, 26.397720597408945, 26.15078710323067, 26.153907896696225, 25.941477634222828] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 3 27 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.129000340699914, 26.397720597408945, 26.15078710323067, 26.153907896696225, 25.941477634222828] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 4 27 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.129000340699914, 26.397720597408945, 26.15078710323067, 26.153907896696225, 25.941477634222828] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 5 27 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.129000340699914, 26.397720597408945, 26.15078710323067, 26.153907896696225, 25.941477634222828] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 6 27 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.129000340699914, 26.397720597408945, 26.15078710323067, 26.153907896696225, 25.941477634222828] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 7 27 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.129000340699914, 26.397720597408945, 26.15078710323067, 26.153907896696225, 25.941477634222828] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 8 27 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.129000340699914, 26.397720597408945, 26.15078710323067, 26.153907896696225, 25.941477634222828] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 9 27 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.129000340699914, 26.397720597408945, 26.15078710323067, 26.153907896696225, 25.941477634222828] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.03user 0.05system 9:30.47elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+296outputs (0major+785minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFePO, indlt=LaFePO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFePO.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LaFePO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFePO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.6960053 -26.9134248 -26.65678642 -26.65675206 -26.64245239] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25617197438 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFePO, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.12906320224559, 26.394470318191061, 26.152343001882489, 26.155896109988479, 25.94833764563948] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.03system 6:42.53elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+256outputs (0major+784minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFePO, indlt=LaFePO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFePO.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LaFePO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFePO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.6960046 -26.91342814 -26.6567839 -26.6567495 -26.64245 ] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25341765812 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFePO, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 1 done --------- Averaging over the following self-energies ['sig.inp.29.2', 'sig.inp.29.1'] saverage.py -o sig.inp sig.inp.29.2 sig.inp.29.1 files to average over: ['sig.inp.29.2', 'sig.inp.29.1'] output: sig.inp s_oo= [26.131161854417464, 26.393843269488578, 26.15200782826096, 26.155153229953225, 25.950122887454704] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.131161854417464, 26.393843269488578, 26.15200782826096, 26.155153229953225, 25.950122887454704] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 0 28 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.131161854417464, 26.393843269488578, 26.15200782826096, 26.155153229953225, 25.950122887454704] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 1 28 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.131161854417464, 26.393843269488578, 26.15200782826096, 26.155153229953225, 25.950122887454704] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 2 28 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.131161854417464, 26.393843269488578, 26.15200782826096, 26.155153229953225, 25.950122887454704] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 3 28 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.131161854417464, 26.393843269488578, 26.15200782826096, 26.155153229953225, 25.950122887454704] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 4 28 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.131161854417464, 26.393843269488578, 26.15200782826096, 26.155153229953225, 25.950122887454704] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 5 28 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.131161854417464, 26.393843269488578, 26.15200782826096, 26.155153229953225, 25.950122887454704] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 6 28 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.131161854417464, 26.393843269488578, 26.15200782826096, 26.155153229953225, 25.950122887454704] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 7 28 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.131161854417464, 26.393843269488578, 26.15200782826096, 26.155153229953225, 25.950122887454704] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 8 28 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.131161854417464, 26.393843269488578, 26.15200782826096, 26.155153229953225, 25.950122887454704] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 9 28 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.131161854417464, 26.393843269488578, 26.15200782826096, 26.155153229953225, 25.950122887454704] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.04user 0.02system 6:42.56elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+256outputs (0major+784minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFePO, indlt=LaFePO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFePO.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LaFePO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFePO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.69539959 -26.91282421 -26.65617885 -26.65614444 -26.64184542] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25541549808 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFePO, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.12801980780069, 26.385093072777831, 26.147264969897289, 26.149382555843591, 25.950166450376031] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.03system 6:41.33elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+256outputs (0major+785minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFePO, indlt=LaFePO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFePO.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LaFePO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFePO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.69540217 -26.91283553 -26.65618044 -26.656146 -26.64184991] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25308431911 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFePO, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 1 done --------- Averaging over the following self-energies ['sig.inp.30.2', 'sig.inp.30.1'] saverage.py -o sig.inp sig.inp.30.2 sig.inp.30.1 files to average over: ['sig.inp.30.2', 'sig.inp.30.1'] output: sig.inp s_oo= [26.128229215996484, 26.384946582024057, 26.144755507909053, 26.144404701391352, 25.94628838677864] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.128229215996484, 26.384946582024057, 26.144755507909053, 26.144404701391352, 25.94628838677864] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 0 29 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.128229215996484, 26.384946582024057, 26.144755507909053, 26.144404701391352, 25.94628838677864] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 1 29 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.128229215996484, 26.384946582024057, 26.144755507909053, 26.144404701391352, 25.94628838677864] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 2 29 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.128229215996484, 26.384946582024057, 26.144755507909053, 26.144404701391352, 25.94628838677864] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 3 29 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.128229215996484, 26.384946582024057, 26.144755507909053, 26.144404701391352, 25.94628838677864] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 4 29 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.128229215996484, 26.384946582024057, 26.144755507909053, 26.144404701391352, 25.94628838677864] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 5 29 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.128229215996484, 26.384946582024057, 26.144755507909053, 26.144404701391352, 25.94628838677864] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 6 29 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.128229215996484, 26.384946582024057, 26.144755507909053, 26.144404701391352, 25.94628838677864] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 7 29 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.128229215996484, 26.384946582024057, 26.144755507909053, 26.144404701391352, 25.94628838677864] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 8 29 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.128229215996484, 26.384946582024057, 26.144755507909053, 26.144404701391352, 25.94628838677864] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 9 29 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.128229215996484, 26.384946582024057, 26.144755507909053, 26.144404701391352, 25.94628838677864] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.02user 0.05system 6:39.60elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+280outputs (0major+786minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFePO, indlt=LaFePO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFePO.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LaFePO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFePO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.69974938 -26.91718252 -26.66052874 -26.66049423 -26.64619956] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25263120593 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFePO, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.136756861220409, 26.386697028488449, 26.144915026425071, 26.146823804018808, 25.957927209172269] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.04user 0.04system 6:40.68elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+256outputs (0major+785minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFePO, indlt=LaFePO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFePO.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LaFePO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFePO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.6997454 -26.91717876 -26.66052373 -26.6604892 -26.64619535] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25473916392 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFePO, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 1 done --------- Averaging over the following self-energies ['sig.inp.31.2', 'sig.inp.31.1'] saverage.py -o sig.inp sig.inp.31.2 sig.inp.31.1 files to average over: ['sig.inp.31.2', 'sig.inp.31.1'] output: sig.inp s_oo= [26.132910565713672, 26.389423208532165, 26.148787963451703, 26.147433266122427, 25.953268282165702] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.132910565713672, 26.389423208532165, 26.148787963451703, 26.147433266122427, 25.953268282165702] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 0 30 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.132910565713672, 26.389423208532165, 26.148787963451703, 26.147433266122427, 25.953268282165702] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 1 30 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.132910565713672, 26.389423208532165, 26.148787963451703, 26.147433266122427, 25.953268282165702] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 2 30 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.132910565713672, 26.389423208532165, 26.148787963451703, 26.147433266122427, 25.953268282165702] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 3 30 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.132910565713672, 26.389423208532165, 26.148787963451703, 26.147433266122427, 25.953268282165702] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 4 30 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.132910565713672, 26.389423208532165, 26.148787963451703, 26.147433266122427, 25.953268282165702] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 5 30 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.132910565713672, 26.389423208532165, 26.148787963451703, 26.147433266122427, 25.953268282165702] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 6 30 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.132910565713672, 26.389423208532165, 26.148787963451703, 26.147433266122427, 25.953268282165702] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 7 30 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.132910565713672, 26.389423208532165, 26.148787963451703, 26.147433266122427, 25.953268282165702] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 8 30 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.132910565713672, 26.389423208532165, 26.148787963451703, 26.147433266122427, 25.953268282165702] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 9 30 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.132910565713672, 26.389423208532165, 26.148787963451703, 26.147433266122427, 25.953268282165702] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.04system 6:42.51elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+256outputs (0major+784minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFePO, indlt=LaFePO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFePO.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LaFePO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFePO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.69507969 -26.91250932 -26.65585848 -26.65582393 -26.64152833] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25464792047 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFePO, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.132933759204018, 26.39089900327679, 26.144643580429829, 26.154681763188719, 25.948925434159971] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.06system 6:44.22elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+256outputs (0major+785minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFePO, indlt=LaFePO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFePO.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LaFePO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFePO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.6950798 -26.91250761 -26.6558595 -26.65582527 -26.64152794] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25202431849 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFePO, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 1 done --------- Averaging over the following self-energies ['sig.inp.32.2', 'sig.inp.32.1'] saverage.py -o sig.inp sig.inp.32.2 sig.inp.32.1 files to average over: ['sig.inp.32.2', 'sig.inp.32.1'] output: sig.inp s_oo= [26.127114906596191, 26.387432214328115, 26.145260125964356, 26.149989887111989, 25.945724839105551] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.127114906596191, 26.387432214328115, 26.145260125964356, 26.149989887111989, 25.945724839105551] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 0 31 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.127114906596191, 26.387432214328115, 26.145260125964356, 26.149989887111989, 25.945724839105551] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 1 31 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.127114906596191, 26.387432214328115, 26.145260125964356, 26.149989887111989, 25.945724839105551] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 2 31 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.127114906596191, 26.387432214328115, 26.145260125964356, 26.149989887111989, 25.945724839105551] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 3 31 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.127114906596191, 26.387432214328115, 26.145260125964356, 26.149989887111989, 25.945724839105551] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 4 31 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.127114906596191, 26.387432214328115, 26.145260125964356, 26.149989887111989, 25.945724839105551] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 5 31 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.127114906596191, 26.387432214328115, 26.145260125964356, 26.149989887111989, 25.945724839105551] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 6 31 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.127114906596191, 26.387432214328115, 26.145260125964356, 26.149989887111989, 25.945724839105551] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 7 31 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.127114906596191, 26.387432214328115, 26.145260125964356, 26.149989887111989, 25.945724839105551] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 8 31 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.127114906596191, 26.387432214328115, 26.145260125964356, 26.149989887111989, 25.945724839105551] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 9 31 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.127114906596191, 26.387432214328115, 26.145260125964356, 26.149989887111989, 25.945724839105551] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.02user 0.05system 6:39.39elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+240outputs (0major+786minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFePO, indlt=LaFePO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFePO.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LaFePO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFePO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.69509005 -26.91252044 -26.6558693 -26.65583496 -26.64153851] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25356435816 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFePO, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.124674384657869, 26.387053939222032, 26.150122320498081, 26.150020599615949, 25.946479521555819] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.00user 0.06system 6:39.25elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+256outputs (0major+784minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFePO, indlt=LaFePO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFePO.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LaFePO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFePO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.69509029 -26.91252087 -26.65586888 -26.65583441 -26.64153697] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25373795689 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFePO, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 1 done --------- Averaging over the following self-energies ['sig.inp.33.2', 'sig.inp.33.1'] saverage.py -o sig.inp sig.inp.33.2 sig.inp.33.1 files to average over: ['sig.inp.33.2', 'sig.inp.33.1'] output: sig.inp s_oo= [26.127151907558407, 26.389373168379713, 26.150005930510311, 26.150541169879872, 25.948849145543949] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.127151907558407, 26.389373168379713, 26.150005930510311, 26.150541169879872, 25.948849145543949] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 0 32 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.127151907558407, 26.389373168379713, 26.150005930510311, 26.150541169879872, 25.948849145543949] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 1 32 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.127151907558407, 26.389373168379713, 26.150005930510311, 26.150541169879872, 25.948849145543949] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 2 32 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.127151907558407, 26.389373168379713, 26.150005930510311, 26.150541169879872, 25.948849145543949] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 3 32 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.127151907558407, 26.389373168379713, 26.150005930510311, 26.150541169879872, 25.948849145543949] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 4 32 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.127151907558407, 26.389373168379713, 26.150005930510311, 26.150541169879872, 25.948849145543949] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 5 32 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.127151907558407, 26.389373168379713, 26.150005930510311, 26.150541169879872, 25.948849145543949] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 6 32 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.127151907558407, 26.389373168379713, 26.150005930510311, 26.150541169879872, 25.948849145543949] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 7 32 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.127151907558407, 26.389373168379713, 26.150005930510311, 26.150541169879872, 25.948849145543949] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 8 32 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.127151907558407, 26.389373168379713, 26.150005930510311, 26.150541169879872, 25.948849145543949] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 9 32 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.127151907558407, 26.389373168379713, 26.150005930510311, 26.150541169879872, 25.948849145543949] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.02user 0.04system 6:43.63elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+280outputs (0major+784minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFePO, indlt=LaFePO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFePO.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LaFePO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFePO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.69602089 -26.91344951 -26.65679953 -26.65676506 -26.6424678 ] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25350241554 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFePO, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.133125751437941, 26.393890580960122, 26.143011720542869, 26.147944502727618, 25.944550745586799] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.04system 6:42.36elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+264outputs (0major+785minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFePO, indlt=LaFePO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFePO.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LaFePO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFePO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.69602 -26.91344417 -26.65680113 -26.65676679 -26.64247105] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25781562125 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFePO, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 1 done --------- Averaging over the following self-energies ['sig.inp.34.2', 'sig.inp.34.1'] saverage.py -o sig.inp sig.inp.34.2 sig.inp.34.1 files to average over: ['sig.inp.34.2', 'sig.inp.34.1'] output: sig.inp s_oo= [26.137990748141466, 26.398342083470006, 26.146068723228474, 26.151933629129012, 25.949781130349351] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.137990748141466, 26.398342083470006, 26.146068723228474, 26.151933629129012, 25.949781130349351] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 0 33 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.137990748141466, 26.398342083470006, 26.146068723228474, 26.151933629129012, 25.949781130349351] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 1 33 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.137990748141466, 26.398342083470006, 26.146068723228474, 26.151933629129012, 25.949781130349351] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 2 33 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.137990748141466, 26.398342083470006, 26.146068723228474, 26.151933629129012, 25.949781130349351] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 3 33 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.137990748141466, 26.398342083470006, 26.146068723228474, 26.151933629129012, 25.949781130349351] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 4 33 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.137990748141466, 26.398342083470006, 26.146068723228474, 26.151933629129012, 25.949781130349351] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 5 33 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.137990748141466, 26.398342083470006, 26.146068723228474, 26.151933629129012, 25.949781130349351] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 6 33 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.137990748141466, 26.398342083470006, 26.146068723228474, 26.151933629129012, 25.949781130349351] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 7 33 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.137990748141466, 26.398342083470006, 26.146068723228474, 26.151933629129012, 25.949781130349351] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 8 33 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.137990748141466, 26.398342083470006, 26.146068723228474, 26.151933629129012, 25.949781130349351] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 9 33 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.137990748141466, 26.398342083470006, 26.146068723228474, 26.151933629129012, 25.949781130349351] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.02user 0.05system 6:38.26elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+272outputs (0major+783minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFePO, indlt=LaFePO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFePO.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LaFePO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFePO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.69294386 -26.91036445 -26.65372484 -26.65369052 -26.63939353] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.2535830393 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFePO, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.12909017933146, 26.395969874940238, 26.148198233049371, 26.15187242696928, 25.945798731464549] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.03user 0.06system 6:43.30elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+256outputs (0major+784minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFePO, indlt=LaFePO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFePO.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LaFePO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFePO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.69294677 -26.91036838 -26.65372684 -26.65369249 -26.63939473] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25422076118 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFePO, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 1 done --------- Averaging over the following self-energies ['sig.inp.35.2', 'sig.inp.35.1'] saverage.py -o sig.inp sig.inp.35.2 sig.inp.35.1 files to average over: ['sig.inp.35.2', 'sig.inp.35.1'] output: sig.inp s_oo= [26.132677009380608, 26.396261638215243, 26.144921050743307, 26.14729967903742, 25.941863597936567] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.132677009380608, 26.396261638215243, 26.144921050743307, 26.14729967903742, 25.941863597936567] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 0 34 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.132677009380608, 26.396261638215243, 26.144921050743307, 26.14729967903742, 25.941863597936567] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 1 34 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.132677009380608, 26.396261638215243, 26.144921050743307, 26.14729967903742, 25.941863597936567] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 2 34 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.132677009380608, 26.396261638215243, 26.144921050743307, 26.14729967903742, 25.941863597936567] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 3 34 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.132677009380608, 26.396261638215243, 26.144921050743307, 26.14729967903742, 25.941863597936567] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 4 34 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.132677009380608, 26.396261638215243, 26.144921050743307, 26.14729967903742, 25.941863597936567] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 5 34 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.132677009380608, 26.396261638215243, 26.144921050743307, 26.14729967903742, 25.941863597936567] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 6 34 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.132677009380608, 26.396261638215243, 26.144921050743307, 26.14729967903742, 25.941863597936567] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 7 34 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.132677009380608, 26.396261638215243, 26.144921050743307, 26.14729967903742, 25.941863597936567] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 8 34 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.132677009380608, 26.396261638215243, 26.144921050743307, 26.14729967903742, 25.941863597936567] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 9 34 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.132677009380608, 26.396261638215243, 26.144921050743307, 26.14729967903742, 25.941863597936567] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.03user 0.04system 6:40.49elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+240outputs (0major+785minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFePO, indlt=LaFePO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFePO.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LaFePO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFePO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.69501384 -26.91243525 -26.65579566 -26.65576129 -26.64146483] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.24988562469 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFePO, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.131977019011551, 26.39089952047626, 26.14409353866283, 26.142349444189801, 25.943449722636569] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.02user 0.06system 6:41.93elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+240outputs (0major+785minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFePO, indlt=LaFePO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFePO.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LaFePO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFePO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.69501487 -26.91244193 -26.65579599 -26.6557615 -26.64146692] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25310936568 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFePO, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 1 done --------- Averaging over the following self-energies ['sig.inp.36.2', 'sig.inp.36.1'] saverage.py -o sig.inp sig.inp.36.2 sig.inp.36.1 files to average over: ['sig.inp.36.2', 'sig.inp.36.1'] output: sig.inp s_oo= [26.129956939093432, 26.388634287561032, 26.144362589386432, 26.145258409703274, 25.945436106114663] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.129956939093432, 26.388634287561032, 26.144362589386432, 26.145258409703274, 25.945436106114663] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 0 35 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.129956939093432, 26.388634287561032, 26.144362589386432, 26.145258409703274, 25.945436106114663] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 1 35 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.129956939093432, 26.388634287561032, 26.144362589386432, 26.145258409703274, 25.945436106114663] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 2 35 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.129956939093432, 26.388634287561032, 26.144362589386432, 26.145258409703274, 25.945436106114663] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 3 35 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.129956939093432, 26.388634287561032, 26.144362589386432, 26.145258409703274, 25.945436106114663] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 4 35 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.129956939093432, 26.388634287561032, 26.144362589386432, 26.145258409703274, 25.945436106114663] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 5 35 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.129956939093432, 26.388634287561032, 26.144362589386432, 26.145258409703274, 25.945436106114663] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 6 35 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.129956939093432, 26.388634287561032, 26.144362589386432, 26.145258409703274, 25.945436106114663] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 7 35 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.129956939093432, 26.388634287561032, 26.144362589386432, 26.145258409703274, 25.945436106114663] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 8 35 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.129956939093432, 26.388634287561032, 26.144362589386432, 26.145258409703274, 25.945436106114663] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 9 35 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.129956939093432, 26.388634287561032, 26.144362589386432, 26.145258409703274, 25.945436106114663] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.02user 0.05system 6:42.06elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+264outputs (0major+784minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFePO, indlt=LaFePO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFePO.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LaFePO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFePO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.69600568 -26.91343507 -26.65678574 -26.6567513 -26.64245625] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25073755134 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFePO, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.139565173810389, 26.394617729280881, 26.141544901256339, 26.142014991080831, 25.945026977509009] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.03user 0.06system 6:44.81elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+264outputs (0major+786minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFePO, indlt=LaFePO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFePO.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LaFePO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFePO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.69600296 -26.91342719 -26.6567854 -26.65675095 -26.64245704] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25493136393 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFePO, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 1 done --------- Averaging over the following self-energies ['sig.inp.37.2', 'sig.inp.37.1'] saverage.py -o sig.inp sig.inp.37.2 sig.inp.37.1 files to average over: ['sig.inp.37.2', 'sig.inp.37.1'] output: sig.inp s_oo= [26.134495627431157, 26.395103464094412, 26.143498682317706, 26.147374674832395, 25.943200384294478] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.134495627431157, 26.395103464094412, 26.143498682317706, 26.147374674832395, 25.943200384294478] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 0 36 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.134495627431157, 26.395103464094412, 26.143498682317706, 26.147374674832395, 25.943200384294478] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 1 36 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.134495627431157, 26.395103464094412, 26.143498682317706, 26.147374674832395, 25.943200384294478] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 2 36 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.134495627431157, 26.395103464094412, 26.143498682317706, 26.147374674832395, 25.943200384294478] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 3 36 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.134495627431157, 26.395103464094412, 26.143498682317706, 26.147374674832395, 25.943200384294478] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 4 36 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.134495627431157, 26.395103464094412, 26.143498682317706, 26.147374674832395, 25.943200384294478] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 5 36 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.134495627431157, 26.395103464094412, 26.143498682317706, 26.147374674832395, 25.943200384294478] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 6 36 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.134495627431157, 26.395103464094412, 26.143498682317706, 26.147374674832395, 25.943200384294478] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 7 36 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.134495627431157, 26.395103464094412, 26.143498682317706, 26.147374674832395, 25.943200384294478] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 8 36 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.134495627431157, 26.395103464094412, 26.143498682317706, 26.147374674832395, 25.943200384294478] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 9 36 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.134495627431157, 26.395103464094412, 26.143498682317706, 26.147374674832395, 25.943200384294478] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.03user 0.04system 6:43.84elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+296outputs (0major+786minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFePO, indlt=LaFePO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFePO.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LaFePO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFePO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.69693717 -26.91436015 -26.65771896 -26.65768461 -26.64338863] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25161094177 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFePO, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.113668984543271, 26.387422862976241, 26.153490354543759, 26.149655508359182, 25.938824618358879] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.02user 0.06system 6:41.71elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+280outputs (0major+786minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFePO, indlt=LaFePO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFePO.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LaFePO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFePO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.69694312 -26.91437124 -26.65772144 -26.65768692 -26.64338799] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25449345243 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFePO, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 1 done --------- Averaging over the following self-energies ['sig.inp.38.2', 'sig.inp.38.1'] saverage.py -o sig.inp sig.inp.38.2 sig.inp.38.1 files to average over: ['sig.inp.38.2', 'sig.inp.38.1'] output: sig.inp s_oo= [26.123072685088054, 26.392232307475989, 26.154719579456785, 26.150228077027897, 25.944500165598861] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.123072685088054, 26.392232307475989, 26.154719579456785, 26.150228077027897, 25.944500165598861] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 0 37 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.123072685088054, 26.392232307475989, 26.154719579456785, 26.150228077027897, 25.944500165598861] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 1 37 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.123072685088054, 26.392232307475989, 26.154719579456785, 26.150228077027897, 25.944500165598861] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 2 37 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.123072685088054, 26.392232307475989, 26.154719579456785, 26.150228077027897, 25.944500165598861] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 3 37 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.123072685088054, 26.392232307475989, 26.154719579456785, 26.150228077027897, 25.944500165598861] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 4 37 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.123072685088054, 26.392232307475989, 26.154719579456785, 26.150228077027897, 25.944500165598861] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 5 37 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.123072685088054, 26.392232307475989, 26.154719579456785, 26.150228077027897, 25.944500165598861] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 6 37 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.123072685088054, 26.392232307475989, 26.154719579456785, 26.150228077027897, 25.944500165598861] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 7 37 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.123072685088054, 26.392232307475989, 26.154719579456785, 26.150228077027897, 25.944500165598861] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 8 37 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.123072685088054, 26.392232307475989, 26.154719579456785, 26.150228077027897, 25.944500165598861] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 9 37 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.123072685088054, 26.392232307475989, 26.154719579456785, 26.150228077027897, 25.944500165598861] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.03system 6:41.13elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+256outputs (0major+786minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFePO, indlt=LaFePO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFePO.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LaFePO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFePO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.6943771 -26.91180185 -26.65515615 -26.65512159 -26.64082271] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25249154182 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFePO, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.124300612905671, 26.398411327845821, 26.155995464126029, 26.158207952929398, 25.943315959816999] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.02user 0.05system 6:42.13elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+256outputs (0major+785minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFePO, indlt=LaFePO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFePO.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LaFePO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFePO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.69437554 -26.91179393 -26.65515527 -26.65512089 -26.64081921] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.24981762097 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFePO, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 1 done --------- Averaging over the following self-energies ['sig.inp.39.2', 'sig.inp.39.1'] saverage.py -o sig.inp sig.inp.39.2 sig.inp.39.1 files to average over: ['sig.inp.39.2', 'sig.inp.39.1'] output: sig.inp s_oo= [26.121797073408104, 26.397223016089448, 26.152342317187177, 26.157952269945429, 25.9406504865158] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.121797073408104, 26.397223016089448, 26.152342317187177, 26.157952269945429, 25.9406504865158] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 0 38 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.121797073408104, 26.397223016089448, 26.152342317187177, 26.157952269945429, 25.9406504865158] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 1 38 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.121797073408104, 26.397223016089448, 26.152342317187177, 26.157952269945429, 25.9406504865158] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 2 38 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.121797073408104, 26.397223016089448, 26.152342317187177, 26.157952269945429, 25.9406504865158] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 3 38 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.121797073408104, 26.397223016089448, 26.152342317187177, 26.157952269945429, 25.9406504865158] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 4 38 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.121797073408104, 26.397223016089448, 26.152342317187177, 26.157952269945429, 25.9406504865158] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 5 38 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.121797073408104, 26.397223016089448, 26.152342317187177, 26.157952269945429, 25.9406504865158] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 6 38 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.121797073408104, 26.397223016089448, 26.152342317187177, 26.157952269945429, 25.9406504865158] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 7 38 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.121797073408104, 26.397223016089448, 26.152342317187177, 26.157952269945429, 25.9406504865158] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 8 38 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.121797073408104, 26.397223016089448, 26.152342317187177, 26.157952269945429, 25.9406504865158] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 9 38 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.121797073408104, 26.397223016089448, 26.152342317187177, 26.157952269945429, 25.9406504865158] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.05system 6:39.15elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+264outputs (0major+785minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFePO, indlt=LaFePO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFePO.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LaFePO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFePO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.69326233 -26.91068137 -26.65404213 -26.65400786 -26.63970682] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25553781005 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFePO, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.131974672770681, 26.39104075643877, 26.146326846894521, 26.147069187701408, 25.94703962609896] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.03system 6:40.67elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+264outputs (0major+784minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFePO, indlt=LaFePO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFePO.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LaFePO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFePO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.69326085 -26.91068813 -26.65404101 -26.65400657 -26.63971068] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25136658569 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFePO, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 1 done --------- Averaging over the following self-energies ['sig.inp.40.2', 'sig.inp.40.1'] saverage.py -o sig.inp sig.inp.40.2 sig.inp.40.1 files to average over: ['sig.inp.40.2', 'sig.inp.40.1'] output: sig.inp s_oo= [26.130965384312162, 26.394018753398949, 26.145687519579369, 26.147064884859226, 25.941950992191504] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.130965384312162, 26.394018753398949, 26.145687519579369, 26.147064884859226, 25.941950992191504] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 0 39 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.130965384312162, 26.394018753398949, 26.145687519579369, 26.147064884859226, 25.941950992191504] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 1 39 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.130965384312162, 26.394018753398949, 26.145687519579369, 26.147064884859226, 25.941950992191504] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 2 39 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.130965384312162, 26.394018753398949, 26.145687519579369, 26.147064884859226, 25.941950992191504] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 3 39 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.130965384312162, 26.394018753398949, 26.145687519579369, 26.147064884859226, 25.941950992191504] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 4 39 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.130965384312162, 26.394018753398949, 26.145687519579369, 26.147064884859226, 25.941950992191504] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 5 39 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.130965384312162, 26.394018753398949, 26.145687519579369, 26.147064884859226, 25.941950992191504] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 6 39 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.130965384312162, 26.394018753398949, 26.145687519579369, 26.147064884859226, 25.941950992191504] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 7 39 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.130965384312162, 26.394018753398949, 26.145687519579369, 26.147064884859226, 25.941950992191504] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 8 39 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.130965384312162, 26.394018753398949, 26.145687519579369, 26.147064884859226, 25.941950992191504] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 9 39 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.130965384312162, 26.394018753398949, 26.145687519579369, 26.147064884859226, 25.941950992191504] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.02user 0.03system 6:42.11elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+240outputs (0major+785minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFePO, indlt=LaFePO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFePO.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LaFePO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFePO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.69403168 -26.91145526 -26.65481301 -26.65477862 -26.64048211] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25130847652 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFePO, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13539986270354, 26.390289927568599, 26.14435840435053, 26.148063780847881, 25.95210181491742] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.02user 0.08system 6:41.39elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+280outputs (0major+785minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFePO, indlt=LaFePO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFePO.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LaFePO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFePO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.69402979 -26.9114587 -26.65480935 -26.65477495 -26.64047996] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.2530263189 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFePO, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 1 done --------- Averaging over the following self-energies ['sig.inp.41.2', 'sig.inp.41.1'] saverage.py -o sig.inp sig.inp.41.2 sig.inp.41.1 files to average over: ['sig.inp.41.2', 'sig.inp.41.1'] output: sig.inp s_oo= [26.130247598754288, 26.390680587513284, 26.14782844888428, 26.147598765761778, 25.947201957321177] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.130247598754288, 26.390680587513284, 26.14782844888428, 26.147598765761778, 25.947201957321177] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 0 40 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.130247598754288, 26.390680587513284, 26.14782844888428, 26.147598765761778, 25.947201957321177] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 1 40 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.130247598754288, 26.390680587513284, 26.14782844888428, 26.147598765761778, 25.947201957321177] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 2 40 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.130247598754288, 26.390680587513284, 26.14782844888428, 26.147598765761778, 25.947201957321177] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 3 40 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.130247598754288, 26.390680587513284, 26.14782844888428, 26.147598765761778, 25.947201957321177] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 4 40 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.130247598754288, 26.390680587513284, 26.14782844888428, 26.147598765761778, 25.947201957321177] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 5 40 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.130247598754288, 26.390680587513284, 26.14782844888428, 26.147598765761778, 25.947201957321177] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 6 40 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.130247598754288, 26.390680587513284, 26.14782844888428, 26.147598765761778, 25.947201957321177] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 7 40 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.130247598754288, 26.390680587513284, 26.14782844888428, 26.147598765761778, 25.947201957321177] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 8 40 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.130247598754288, 26.390680587513284, 26.14782844888428, 26.147598765761778, 25.947201957321177] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 9 40 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.130247598754288, 26.390680587513284, 26.14782844888428, 26.147598765761778, 25.947201957321177] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.02user 0.04system 6:40.53elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+288outputs (0major+785minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFePO, indlt=LaFePO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFePO.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LaFePO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFePO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.69335734 -26.91078481 -26.6541371 -26.65410263 -26.63980633] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25310078794 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFePO, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.131383969400151, 26.40047842975169, 26.14866009676529, 26.150063497831511, 25.939204591260989] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.02user 0.06system 6:41.80elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+296outputs (0major+786minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFePO, indlt=LaFePO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFePO.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LaFePO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFePO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.69335662 -26.91077325 -26.65413898 -26.65410461 -26.63980606] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.2509873706 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFePO, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 1 done --------- Averaging over the following self-energies ['sig.inp.42.2', 'sig.inp.42.1'] saverage.py -o sig.inp sig.inp.42.2 sig.inp.42.1 files to average over: ['sig.inp.42.2', 'sig.inp.42.1'] output: sig.inp s_oo= [26.129849224297047, 26.394152997545248, 26.145133748983564, 26.149490032172352, 25.942467001268078] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.129849224297047, 26.394152997545248, 26.145133748983564, 26.149490032172352, 25.942467001268078] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 0 41 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.129849224297047, 26.394152997545248, 26.145133748983564, 26.149490032172352, 25.942467001268078] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 1 41 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.129849224297047, 26.394152997545248, 26.145133748983564, 26.149490032172352, 25.942467001268078] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 2 41 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.129849224297047, 26.394152997545248, 26.145133748983564, 26.149490032172352, 25.942467001268078] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 3 41 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.129849224297047, 26.394152997545248, 26.145133748983564, 26.149490032172352, 25.942467001268078] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 4 41 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.129849224297047, 26.394152997545248, 26.145133748983564, 26.149490032172352, 25.942467001268078] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 5 41 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.129849224297047, 26.394152997545248, 26.145133748983564, 26.149490032172352, 25.942467001268078] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 6 41 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.129849224297047, 26.394152997545248, 26.145133748983564, 26.149490032172352, 25.942467001268078] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 7 41 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.129849224297047, 26.394152997545248, 26.145133748983564, 26.149490032172352, 25.942467001268078] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 8 41 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.129849224297047, 26.394152997545248, 26.145133748983564, 26.149490032172352, 25.942467001268078] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 9 41 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.129849224297047, 26.394152997545248, 26.145133748983564, 26.149490032172352, 25.942467001268078] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.03user 0.04system 6:42.19elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+304outputs (0major+785minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFePO, indlt=LaFePO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFePO.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LaFePO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFePO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.69279916 -26.9102225 -26.6535801 -26.65354579 -26.63924886] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25431461889 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFePO, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13061904721561, 26.39488787456996, 26.13794402428551, 26.150053210391249, 25.940448525970741] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.05system 6:39.51elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+256outputs (0major+785minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFePO, indlt=LaFePO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFePO.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LaFePO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFePO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.69279959 -26.91022199 -26.65358118 -26.65354707 -26.63925142] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25250992871 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFePO, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 1 done --------- Averaging over the following self-energies ['sig.inp.43.2', 'sig.inp.43.1'] saverage.py -o sig.inp sig.inp.43.2 sig.inp.43.1 files to average over: ['sig.inp.43.2', 'sig.inp.43.1'] output: sig.inp s_oo= [26.130143111762422, 26.394942065797, 26.142689900624056, 26.153116498952386, 25.943687050814166] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.130143111762422, 26.394942065797, 26.142689900624056, 26.153116498952386, 25.943687050814166] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 0 42 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.130143111762422, 26.394942065797, 26.142689900624056, 26.153116498952386, 25.943687050814166] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 1 42 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.130143111762422, 26.394942065797, 26.142689900624056, 26.153116498952386, 25.943687050814166] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 2 42 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.130143111762422, 26.394942065797, 26.142689900624056, 26.153116498952386, 25.943687050814166] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 3 42 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.130143111762422, 26.394942065797, 26.142689900624056, 26.153116498952386, 25.943687050814166] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 4 42 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.130143111762422, 26.394942065797, 26.142689900624056, 26.153116498952386, 25.943687050814166] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 5 42 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.130143111762422, 26.394942065797, 26.142689900624056, 26.153116498952386, 25.943687050814166] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 6 42 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.130143111762422, 26.394942065797, 26.142689900624056, 26.153116498952386, 25.943687050814166] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 7 42 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.130143111762422, 26.394942065797, 26.142689900624056, 26.153116498952386, 25.943687050814166] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 8 42 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.130143111762422, 26.394942065797, 26.142689900624056, 26.153116498952386, 25.943687050814166] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 9 42 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.130143111762422, 26.394942065797, 26.142689900624056, 26.153116498952386, 25.943687050814166] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.02user 0.04system 6:41.90elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+256outputs (0major+785minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFePO, indlt=LaFePO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFePO.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LaFePO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFePO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.69357764 -26.91100028 -26.65435831 -26.65432414 -26.640027 ] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25092009789 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFePO, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.123192434284221, 26.38343073693574, 26.147365830280439, 26.149522055382981, 25.948435435609021] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.00user 0.03system 6:44.12elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+264outputs (0major+785minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFePO, indlt=LaFePO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFePO.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LaFePO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFePO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.69358014 -26.91101447 -26.65435778 -26.65432336 -26.64002712] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25125674601 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFePO, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 1 done --------- Averaging over the following self-energies ['sig.inp.44.2', 'sig.inp.44.1'] saverage.py -o sig.inp sig.inp.44.2 sig.inp.44.1 files to average over: ['sig.inp.44.2', 'sig.inp.44.1'] output: sig.inp s_oo= [26.119976357057485, 26.387034321408862, 26.148316961651314, 26.154962996750434, 25.94507113192833] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.119976357057485, 26.387034321408862, 26.148316961651314, 26.154962996750434, 25.94507113192833] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 0 43 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.119976357057485, 26.387034321408862, 26.148316961651314, 26.154962996750434, 25.94507113192833] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 1 43 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.119976357057485, 26.387034321408862, 26.148316961651314, 26.154962996750434, 25.94507113192833] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 2 43 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.119976357057485, 26.387034321408862, 26.148316961651314, 26.154962996750434, 25.94507113192833] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 3 43 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.119976357057485, 26.387034321408862, 26.148316961651314, 26.154962996750434, 25.94507113192833] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 4 43 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.119976357057485, 26.387034321408862, 26.148316961651314, 26.154962996750434, 25.94507113192833] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 5 43 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.119976357057485, 26.387034321408862, 26.148316961651314, 26.154962996750434, 25.94507113192833] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 6 43 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.119976357057485, 26.387034321408862, 26.148316961651314, 26.154962996750434, 25.94507113192833] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 7 43 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.119976357057485, 26.387034321408862, 26.148316961651314, 26.154962996750434, 25.94507113192833] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 8 43 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.119976357057485, 26.387034321408862, 26.148316961651314, 26.154962996750434, 25.94507113192833] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 9 43 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.119976357057485, 26.387034321408862, 26.148316961651314, 26.154962996750434, 25.94507113192833] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.04user 0.04system 6:41.46elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+272outputs (0major+785minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFePO, indlt=LaFePO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFePO.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LaFePO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFePO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.69538194 -26.91281182 -26.65615984 -26.65612554 -26.64182715] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25232320712 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFePO, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.122139479782991, 26.392375602247551, 26.15061850066478, 26.155339896857271, 25.941127894696528] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.02user 0.02system 6:47.34elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+256outputs (0major+785minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFePO, indlt=LaFePO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFePO.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LaFePO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFePO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.69538103 -26.91280527 -26.65616057 -26.65612625 -26.64182644] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25130889208 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFePO, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 1 done --------- Averaging over the following self-energies ['sig.inp.45.2', 'sig.inp.45.1'] saverage.py -o sig.inp sig.inp.45.2 sig.inp.45.1 files to average over: ['sig.inp.45.2', 'sig.inp.45.1'] output: sig.inp s_oo= [26.123416255345376, 26.391344808290903, 26.147826005639985, 26.153331204639276, 25.940709199960079] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.123416255345376, 26.391344808290903, 26.147826005639985, 26.153331204639276, 25.940709199960079] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 0 44 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.123416255345376, 26.391344808290903, 26.147826005639985, 26.153331204639276, 25.940709199960079] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 1 44 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.123416255345376, 26.391344808290903, 26.147826005639985, 26.153331204639276, 25.940709199960079] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 2 44 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.123416255345376, 26.391344808290903, 26.147826005639985, 26.153331204639276, 25.940709199960079] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 3 44 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.123416255345376, 26.391344808290903, 26.147826005639985, 26.153331204639276, 25.940709199960079] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 4 44 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.123416255345376, 26.391344808290903, 26.147826005639985, 26.153331204639276, 25.940709199960079] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 5 44 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.123416255345376, 26.391344808290903, 26.147826005639985, 26.153331204639276, 25.940709199960079] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 6 44 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.123416255345376, 26.391344808290903, 26.147826005639985, 26.153331204639276, 25.940709199960079] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 7 44 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.123416255345376, 26.391344808290903, 26.147826005639985, 26.153331204639276, 25.940709199960079] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 8 44 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.123416255345376, 26.391344808290903, 26.147826005639985, 26.153331204639276, 25.940709199960079] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 9 44 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.123416255345376, 26.391344808290903, 26.147826005639985, 26.153331204639276, 25.940709199960079] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.04user 0.04system 13:10.95elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+384outputs (0major+785minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFePO, indlt=LaFePO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFePO.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LaFePO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFePO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.69584673 -26.91327215 -26.6566266 -26.65659231 -26.64229364] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25211914147 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFePO, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13842438238806, 26.390373393359791, 26.139738936798391, 26.148512118077491, 25.949511776889992] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.04user 0.04system 12:31.43elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+352outputs (0major+784minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFePO, indlt=LaFePO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFePO.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LaFePO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFePO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.69584283 -26.91327183 -26.65662357 -26.6565893 -26.64229479] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25283935593 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFePO, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 1 done --------- Averaging over the following self-energies ['sig.inp.46.2', 'sig.inp.46.1'] saverage.py -o sig.inp sig.inp.46.2 sig.inp.46.1 files to average over: ['sig.inp.46.2', 'sig.inp.46.1'] output: sig.inp s_oo= [26.130238219268186, 26.383740274288186, 26.1460352104212, 26.149757987812038, 25.95168426008442] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.130238219268186, 26.383740274288186, 26.1460352104212, 26.149757987812038, 25.95168426008442] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 0 45 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.130238219268186, 26.383740274288186, 26.1460352104212, 26.149757987812038, 25.95168426008442] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 1 45 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.130238219268186, 26.383740274288186, 26.1460352104212, 26.149757987812038, 25.95168426008442] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 2 45 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.130238219268186, 26.383740274288186, 26.1460352104212, 26.149757987812038, 25.95168426008442] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 3 45 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.130238219268186, 26.383740274288186, 26.1460352104212, 26.149757987812038, 25.95168426008442] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 4 45 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.130238219268186, 26.383740274288186, 26.1460352104212, 26.149757987812038, 25.95168426008442] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 5 45 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.130238219268186, 26.383740274288186, 26.1460352104212, 26.149757987812038, 25.95168426008442] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 6 45 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.130238219268186, 26.383740274288186, 26.1460352104212, 26.149757987812038, 25.95168426008442] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 7 45 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.130238219268186, 26.383740274288186, 26.1460352104212, 26.149757987812038, 25.95168426008442] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 8 45 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.130238219268186, 26.383740274288186, 26.1460352104212, 26.149757987812038, 25.95168426008442] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 9 45 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.130238219268186, 26.383740274288186, 26.1460352104212, 26.149757987812038, 25.95168426008442] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.05user 0.06system 12:56.44elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+352outputs (0major+785minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFePO, indlt=LaFePO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFePO.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LaFePO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFePO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.69649922 -26.91393444 -26.65727747 -26.65724305 -26.64294732] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25410212862 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFePO, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [160.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [3000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.12429316508824, 26.387643153687851, 26.14960688950698, 26.150849823947119, 25.947687057602021] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.02user 0.06system 13:14.28elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+368outputs (0major+784minor)pagefaults 0swaps /home/yinzping/dmft_w2k_111/bin/sjoin.py -m 1.0 case=LaFePO, indlt=LaFePO.dlt?, outdlt=imp.?/Delta.imp, inE=LaFePO.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: LaFePO.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: LaFePO.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.69650045 -26.91393044 -26.65727871 -26.65724426 -26.64294695] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25423196299 /home/yinzping/dmft_w2k_111/bin/sgather.py case=LaFePO, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 1 done --------- Averaging over the following self-energies ['sig.inp.47.2', 'sig.inp.47.1'] saverage.py -o sig.inp sig.inp.47.2 sig.inp.47.1 files to average over: ['sig.inp.47.2', 'sig.inp.47.1'] output: sig.inp s_oo= [26.124652315917778, 26.39384149967465, 26.157479736178701, 26.1568693820258, 25.949312726598954] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.124652315917778, 26.39384149967465, 26.157479736178701, 26.1568693820258, 25.949312726598954] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 0 46 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.124652315917778, 26.39384149967465, 26.157479736178701, 26.1568693820258, 25.949312726598954] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 1 46 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.124652315917778, 26.39384149967465, 26.157479736178701, 26.1568693820258, 25.949312726598954] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/bin/wien2k09-/x -f LaFePO lcore mixer: /home/yinzping/bin/wien2k09-/x -f LaFePO mixer ------- LDA(charge) step 2 46 done --------- lapw0: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw0 lapw1: /home/yinzping/bin/wien2k09-/x -f LaFePO lapw1 /home/yinzping/dmft_w2k_111/bin/ssplit.py -n 200 -t 300 case=LaFePO, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.124652315917778, 26.39384149967465, 26.157479736178701, 26.1568693820258, 25.949312726598954] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 8 -machinefile /tmp/271337.1.wsp64/machines -port 21337 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out