********------ parameter change ------*********** ntail = 300 ********------ parameter change ------*********** finish = 50 ********------ parameter change ------*********** solver = CTQMC ********------ parameter change ------*********** max_lda_iterations = 10 ********------ parameter change ------*********** wbroad = 0.005 ********------ parameter change ------*********** saver = 1.0 ********------ parameter change ------*********** kbroad = 0.1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} ********------ parameter change ------*********** fh_info = ***** Reading Structure file ***** Number of sorts, nat= 4 unit vectors (a,b,c) are 7.490084 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_full/bin/x_dmft.py -d dmft0 >> dmft0_info.out 2>&1 --------- Preparing GF calculation --------- /home/yinzping/dmft_w2k_full/bin/x_dmft.py -d dmft1 >> dmft1_info.out 2>&1 --------- Preparing CHR calculation --------- /home/yinzping/dmft_w2k_full/bin/x_dmft.py -d -m 1 -x 1.0 -w 1.0 dmft2 >> ksum_info.out 2>&1 lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.10616464593576, 26.17559018545159, 26.106687521473152, 26.107259249376948, 26.043405148858081] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.02system 1:08.82elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 2400inputs+160outputs (9major+1126minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/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= [-26.75450581 -26.96202928 -26.71215575 -26.7121198 -26.69078521] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.21779932074 /home/yinzping/dmft_w2k_full/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 --------- Averaging over the following self-energies ['sig.inp.1.1'] saverage.py -o sig.inp sig.inp.1.1 files to average over: ['sig.inp.1.1'] output: sig.inp s_oo= [26.004954792374381, 26.053498827461841, 26.018866730677601, 26.017892135469609, 25.97022296197407] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.004954792374381, 26.053498827461841, 26.018866730677601, 26.017892135469609, 25.97022296197407] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 0 0 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.004954792374381, 26.053498827461841, 26.018866730677601, 26.017892135469609, 25.97022296197407] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 1 0 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.004954792374381, 26.053498827461841, 26.018866730677601, 26.017892135469609, 25.97022296197407] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 2 0 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.004954792374381, 26.053498827461841, 26.018866730677601, 26.017892135469609, 25.97022296197407] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 3 0 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.004954792374381, 26.053498827461841, 26.018866730677601, 26.017892135469609, 25.97022296197407] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 4 0 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.004954792374381, 26.053498827461841, 26.018866730677601, 26.017892135469609, 25.97022296197407] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 5 0 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.004954792374381, 26.053498827461841, 26.018866730677601, 26.017892135469609, 25.97022296197407] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 6 0 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.004954792374381, 26.053498827461841, 26.018866730677601, 26.017892135469609, 25.97022296197407] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 7 0 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.004954792374381, 26.053498827461841, 26.018866730677601, 26.017892135469609, 25.97022296197407] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 8 0 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.004954792374381, 26.053498827461841, 26.018866730677601, 26.017892135469609, 25.97022296197407] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 9 0 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//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'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.004954792374381, 26.053498827461841, 26.018866730677601, 26.017892135469609, 25.97022296197407] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.02system 1:07.84elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+160outputs (0major+1137minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/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= [-26.82616007 -27.02626818 -26.78238423 -26.78234813 -26.75793988] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.24612484222 /home/yinzping/dmft_w2k_full/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 --------- Averaging over the following self-energies ['sig.inp.2.1'] saverage.py -o sig.inp sig.inp.2.1 files to average over: ['sig.inp.2.1'] output: sig.inp s_oo= [26.09493444889727, 26.152243145075861, 26.09713220067669, 26.09774340612352, 26.04372892487056] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.09493444889727, 26.152243145075861, 26.09713220067669, 26.09774340612352, 26.04372892487056] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 0 1 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.09493444889727, 26.152243145075861, 26.09713220067669, 26.09774340612352, 26.04372892487056] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 1 1 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.09493444889727, 26.152243145075861, 26.09713220067669, 26.09774340612352, 26.04372892487056] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 2 1 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.09493444889727, 26.152243145075861, 26.09713220067669, 26.09774340612352, 26.04372892487056] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 3 1 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.09493444889727, 26.152243145075861, 26.09713220067669, 26.09774340612352, 26.04372892487056] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 4 1 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.09493444889727, 26.152243145075861, 26.09713220067669, 26.09774340612352, 26.04372892487056] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 5 1 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.09493444889727, 26.152243145075861, 26.09713220067669, 26.09774340612352, 26.04372892487056] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 6 1 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.09493444889727, 26.152243145075861, 26.09713220067669, 26.09774340612352, 26.04372892487056] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 7 1 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.09493444889727, 26.152243145075861, 26.09713220067669, 26.09774340612352, 26.04372892487056] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 8 1 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.09493444889727, 26.152243145075861, 26.09713220067669, 26.09774340612352, 26.04372892487056] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 9 1 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//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'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.09493444889727, 26.152243145075861, 26.09713220067669, 26.09774340612352, 26.04372892487056] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.02user 0.03system 1:07.17elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+160outputs (0major+1136minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/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= [-26.81398245 -27.01454163 -26.76954821 -26.7695115 -26.74294683] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25218746055 /home/yinzping/dmft_w2k_full/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 --------- Averaging over the following self-energies ['sig.inp.3.1'] saverage.py -o sig.inp sig.inp.3.1 files to average over: ['sig.inp.3.1'] output: sig.inp s_oo= [26.112342313837729, 26.172209060690989, 26.10680660445432, 26.108199327859509, 26.052509557533039] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.112342313837729, 26.172209060690989, 26.10680660445432, 26.108199327859509, 26.052509557533039] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 0 2 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.112342313837729, 26.172209060690989, 26.10680660445432, 26.108199327859509, 26.052509557533039] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 1 2 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.112342313837729, 26.172209060690989, 26.10680660445432, 26.108199327859509, 26.052509557533039] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 2 2 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.112342313837729, 26.172209060690989, 26.10680660445432, 26.108199327859509, 26.052509557533039] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 3 2 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.112342313837729, 26.172209060690989, 26.10680660445432, 26.108199327859509, 26.052509557533039] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 4 2 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.112342313837729, 26.172209060690989, 26.10680660445432, 26.108199327859509, 26.052509557533039] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 5 2 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.112342313837729, 26.172209060690989, 26.10680660445432, 26.108199327859509, 26.052509557533039] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 6 2 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.112342313837729, 26.172209060690989, 26.10680660445432, 26.108199327859509, 26.052509557533039] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 7 2 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.112342313837729, 26.172209060690989, 26.10680660445432, 26.108199327859509, 26.052509557533039] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 8 2 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.112342313837729, 26.172209060690989, 26.10680660445432, 26.108199327859509, 26.052509557533039] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 9 2 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//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'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.112342313837729, 26.172209060690989, 26.10680660445432, 26.108199327859509, 26.052509557533039] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.02system 1:07.17elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+160outputs (0major+1135minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/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= [-26.81960778 -27.01886446 -26.77466943 -26.77463252 -26.74716323] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25185785428 /home/yinzping/dmft_w2k_full/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 --------- Averaging over the following self-energies ['sig.inp.4.1'] saverage.py -o sig.inp sig.inp.4.1 files to average over: ['sig.inp.4.1'] output: sig.inp s_oo= [26.126962614763421, 26.187239433101769, 26.118020989317039, 26.120672968909791, 26.063612171893059] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.126962614763421, 26.187239433101769, 26.118020989317039, 26.120672968909791, 26.063612171893059] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 0 3 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.126962614763421, 26.187239433101769, 26.118020989317039, 26.120672968909791, 26.063612171893059] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 1 3 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.126962614763421, 26.187239433101769, 26.118020989317039, 26.120672968909791, 26.063612171893059] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 2 3 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.126962614763421, 26.187239433101769, 26.118020989317039, 26.120672968909791, 26.063612171893059] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 3 3 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.126962614763421, 26.187239433101769, 26.118020989317039, 26.120672968909791, 26.063612171893059] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 4 3 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.126962614763421, 26.187239433101769, 26.118020989317039, 26.120672968909791, 26.063612171893059] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 5 3 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.126962614763421, 26.187239433101769, 26.118020989317039, 26.120672968909791, 26.063612171893059] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 6 3 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.126962614763421, 26.187239433101769, 26.118020989317039, 26.120672968909791, 26.063612171893059] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 7 3 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.126962614763421, 26.187239433101769, 26.118020989317039, 26.120672968909791, 26.063612171893059] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 8 3 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.126962614763421, 26.187239433101769, 26.118020989317039, 26.120672968909791, 26.063612171893059] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 9 3 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//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'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.126962614763421, 26.187239433101769, 26.118020989317039, 26.120672968909791, 26.063612171893059] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.02system 1:06.64elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+168outputs (0major+1137minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/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= [-26.81927895 -27.01820112 -26.77389393 -26.77385703 -26.74663082] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25187205319 /home/yinzping/dmft_w2k_full/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 --------- Averaging over the following self-energies ['sig.inp.5.1'] saverage.py -o sig.inp sig.inp.5.1 files to average over: ['sig.inp.5.1'] output: sig.inp s_oo= [26.13642681273441, 26.200625782666879, 26.13222410430388, 26.13473791209832, 26.074866148535929] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13642681273441, 26.200625782666879, 26.13222410430388, 26.13473791209832, 26.074866148535929] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 0 4 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13642681273441, 26.200625782666879, 26.13222410430388, 26.13473791209832, 26.074866148535929] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 1 4 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13642681273441, 26.200625782666879, 26.13222410430388, 26.13473791209832, 26.074866148535929] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 2 4 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13642681273441, 26.200625782666879, 26.13222410430388, 26.13473791209832, 26.074866148535929] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 3 4 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13642681273441, 26.200625782666879, 26.13222410430388, 26.13473791209832, 26.074866148535929] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 4 4 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13642681273441, 26.200625782666879, 26.13222410430388, 26.13473791209832, 26.074866148535929] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 5 4 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13642681273441, 26.200625782666879, 26.13222410430388, 26.13473791209832, 26.074866148535929] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 6 4 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13642681273441, 26.200625782666879, 26.13222410430388, 26.13473791209832, 26.074866148535929] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 7 4 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13642681273441, 26.200625782666879, 26.13222410430388, 26.13473791209832, 26.074866148535929] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 8 4 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13642681273441, 26.200625782666879, 26.13222410430388, 26.13473791209832, 26.074866148535929] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 9 4 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//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'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.13642681273441, 26.200625782666879, 26.13222410430388, 26.13473791209832, 26.074866148535929] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.03system 1:06.87elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+168outputs (0major+1137minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/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= [-26.80774584 -27.0111058 -26.76360468 -26.76356784 -26.73865292] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25061486809 /home/yinzping/dmft_w2k_full/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 --------- Averaging over the following self-energies ['sig.inp.6.1'] saverage.py -o sig.inp sig.inp.6.1 files to average over: ['sig.inp.6.1'] output: sig.inp s_oo= [26.136002739025759, 26.199216697672998, 26.13152139993937, 26.133398415574629, 26.075468012131289] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.136002739025759, 26.199216697672998, 26.13152139993937, 26.133398415574629, 26.075468012131289] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 0 5 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.136002739025759, 26.199216697672998, 26.13152139993937, 26.133398415574629, 26.075468012131289] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 1 5 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.136002739025759, 26.199216697672998, 26.13152139993937, 26.133398415574629, 26.075468012131289] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 2 5 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.136002739025759, 26.199216697672998, 26.13152139993937, 26.133398415574629, 26.075468012131289] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 3 5 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.136002739025759, 26.199216697672998, 26.13152139993937, 26.133398415574629, 26.075468012131289] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 4 5 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.136002739025759, 26.199216697672998, 26.13152139993937, 26.133398415574629, 26.075468012131289] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 5 5 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.136002739025759, 26.199216697672998, 26.13152139993937, 26.133398415574629, 26.075468012131289] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 6 5 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.136002739025759, 26.199216697672998, 26.13152139993937, 26.133398415574629, 26.075468012131289] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 7 5 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.136002739025759, 26.199216697672998, 26.13152139993937, 26.133398415574629, 26.075468012131289] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 8 5 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.136002739025759, 26.199216697672998, 26.13152139993937, 26.133398415574629, 26.075468012131289] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 9 5 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//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'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.136002739025759, 26.199216697672998, 26.13152139993937, 26.133398415574629, 26.075468012131289] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.02system 1:08.12elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+160outputs (0major+1137minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/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= [-26.7981913 -27.00798706 -26.75595387 -26.75591709 -26.73589296] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25090641272 /home/yinzping/dmft_w2k_full/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 --------- Averaging over the following self-energies ['sig.inp.7.1'] saverage.py -o sig.inp sig.inp.7.1 files to average over: ['sig.inp.7.1'] output: sig.inp s_oo= [26.131820223446031, 26.197320643522961, 26.12987064639708, 26.131716027134079, 26.070903405675612] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.131820223446031, 26.197320643522961, 26.12987064639708, 26.131716027134079, 26.070903405675612] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 0 6 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.131820223446031, 26.197320643522961, 26.12987064639708, 26.131716027134079, 26.070903405675612] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 1 6 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.131820223446031, 26.197320643522961, 26.12987064639708, 26.131716027134079, 26.070903405675612] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 2 6 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.131820223446031, 26.197320643522961, 26.12987064639708, 26.131716027134079, 26.070903405675612] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 3 6 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.131820223446031, 26.197320643522961, 26.12987064639708, 26.131716027134079, 26.070903405675612] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 4 6 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.131820223446031, 26.197320643522961, 26.12987064639708, 26.131716027134079, 26.070903405675612] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 5 6 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.131820223446031, 26.197320643522961, 26.12987064639708, 26.131716027134079, 26.070903405675612] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 6 6 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.131820223446031, 26.197320643522961, 26.12987064639708, 26.131716027134079, 26.070903405675612] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 7 6 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.131820223446031, 26.197320643522961, 26.12987064639708, 26.131716027134079, 26.070903405675612] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 8 6 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.131820223446031, 26.197320643522961, 26.12987064639708, 26.131716027134079, 26.070903405675612] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 9 6 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//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'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.131820223446031, 26.197320643522961, 26.12987064639708, 26.131716027134079, 26.070903405675612] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.03system 1:06.99elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+160outputs (0major+1135minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/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= [-26.79457492 -27.00340007 -26.7521766 -26.75213976 -26.73146008] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.24779457966 /home/yinzping/dmft_w2k_full/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 --------- Averaging over the following self-energies ['sig.inp.8.1'] saverage.py -o sig.inp sig.inp.8.1 files to average over: ['sig.inp.8.1'] output: sig.inp s_oo= [26.126227463759019, 26.193816236990941, 26.128193485446001, 26.128934712577191, 26.06649051460947] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.126227463759019, 26.193816236990941, 26.128193485446001, 26.128934712577191, 26.06649051460947] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 0 7 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.126227463759019, 26.193816236990941, 26.128193485446001, 26.128934712577191, 26.06649051460947] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 1 7 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.126227463759019, 26.193816236990941, 26.128193485446001, 26.128934712577191, 26.06649051460947] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 2 7 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.126227463759019, 26.193816236990941, 26.128193485446001, 26.128934712577191, 26.06649051460947] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 3 7 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.126227463759019, 26.193816236990941, 26.128193485446001, 26.128934712577191, 26.06649051460947] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 4 7 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.126227463759019, 26.193816236990941, 26.128193485446001, 26.128934712577191, 26.06649051460947] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 5 7 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.126227463759019, 26.193816236990941, 26.128193485446001, 26.128934712577191, 26.06649051460947] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 6 7 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.126227463759019, 26.193816236990941, 26.128193485446001, 26.128934712577191, 26.06649051460947] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 7 7 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.126227463759019, 26.193816236990941, 26.128193485446001, 26.128934712577191, 26.06649051460947] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 8 7 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.126227463759019, 26.193816236990941, 26.128193485446001, 26.128934712577191, 26.06649051460947] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 9 7 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//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'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.126227463759019, 26.193816236990941, 26.128193485446001, 26.128934712577191, 26.06649051460947] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.02system 1:07.75elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+160outputs (0major+1135minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/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= [-26.7886118 -26.99617907 -26.74614967 -26.74611291 -26.72415794] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25194120505 /home/yinzping/dmft_w2k_full/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 --------- Averaging over the following self-energies ['sig.inp.9.1'] saverage.py -o sig.inp sig.inp.9.1 files to average over: ['sig.inp.9.1'] output: sig.inp s_oo= [26.12639598511776, 26.193351679130291, 26.125146079783779, 26.127484934791919, 26.065021448112571] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.12639598511776, 26.193351679130291, 26.125146079783779, 26.127484934791919, 26.065021448112571] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 0 8 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.12639598511776, 26.193351679130291, 26.125146079783779, 26.127484934791919, 26.065021448112571] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 1 8 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.12639598511776, 26.193351679130291, 26.125146079783779, 26.127484934791919, 26.065021448112571] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 2 8 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.12639598511776, 26.193351679130291, 26.125146079783779, 26.127484934791919, 26.065021448112571] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 3 8 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.12639598511776, 26.193351679130291, 26.125146079783779, 26.127484934791919, 26.065021448112571] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 4 8 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.12639598511776, 26.193351679130291, 26.125146079783779, 26.127484934791919, 26.065021448112571] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 5 8 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.12639598511776, 26.193351679130291, 26.125146079783779, 26.127484934791919, 26.065021448112571] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 6 8 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.12639598511776, 26.193351679130291, 26.125146079783779, 26.127484934791919, 26.065021448112571] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 7 8 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.12639598511776, 26.193351679130291, 26.125146079783779, 26.127484934791919, 26.065021448112571] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 8 8 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.12639598511776, 26.193351679130291, 26.125146079783779, 26.127484934791919, 26.065021448112571] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 9 8 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//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'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.12639598511776, 26.193351679130291, 26.125146079783779, 26.127484934791919, 26.065021448112571] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -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 1:08.59elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+168outputs (0major+1136minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/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= [-26.7832167 -26.99069882 -26.74048316 -26.74044658 -26.71884858] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.24837059249 /home/yinzping/dmft_w2k_full/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 --------- Averaging over the following self-energies ['sig.inp.10.1'] saverage.py -o sig.inp sig.inp.10.1 files to average over: ['sig.inp.10.1'] output: sig.inp s_oo= [26.123955500418869, 26.19247347385117, 26.124194561006689, 26.125293689424851, 26.061699967510179] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.123955500418869, 26.19247347385117, 26.124194561006689, 26.125293689424851, 26.061699967510179] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 0 9 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.123955500418869, 26.19247347385117, 26.124194561006689, 26.125293689424851, 26.061699967510179] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 1 9 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.123955500418869, 26.19247347385117, 26.124194561006689, 26.125293689424851, 26.061699967510179] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 2 9 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.123955500418869, 26.19247347385117, 26.124194561006689, 26.125293689424851, 26.061699967510179] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 3 9 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.123955500418869, 26.19247347385117, 26.124194561006689, 26.125293689424851, 26.061699967510179] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 4 9 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.123955500418869, 26.19247347385117, 26.124194561006689, 26.125293689424851, 26.061699967510179] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 5 9 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.123955500418869, 26.19247347385117, 26.124194561006689, 26.125293689424851, 26.061699967510179] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 6 9 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.123955500418869, 26.19247347385117, 26.124194561006689, 26.125293689424851, 26.061699967510179] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 7 9 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.123955500418869, 26.19247347385117, 26.124194561006689, 26.125293689424851, 26.061699967510179] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 8 9 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.123955500418869, 26.19247347385117, 26.124194561006689, 26.125293689424851, 26.061699967510179] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 9 9 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//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'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.123955500418869, 26.19247347385117, 26.124194561006689, 26.125293689424851, 26.061699967510179] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.01system 1:07.96elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+160outputs (0major+1136minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/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= [-26.78275585 -26.98707485 -26.73924818 -26.73921161 -26.71524261] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.2490998174 /home/yinzping/dmft_w2k_full/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 --------- Averaging over the following self-energies ['sig.inp.11.1'] saverage.py -o sig.inp sig.inp.11.1 files to average over: ['sig.inp.11.1'] output: sig.inp s_oo= [26.12515929043623, 26.1939275578288, 26.125594275576379, 26.126226533358651, 26.06256285804151] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.12515929043623, 26.1939275578288, 26.125594275576379, 26.126226533358651, 26.06256285804151] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 0 10 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.12515929043623, 26.1939275578288, 26.125594275576379, 26.126226533358651, 26.06256285804151] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 1 10 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.12515929043623, 26.1939275578288, 26.125594275576379, 26.126226533358651, 26.06256285804151] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 2 10 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.12515929043623, 26.1939275578288, 26.125594275576379, 26.126226533358651, 26.06256285804151] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 3 10 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.12515929043623, 26.1939275578288, 26.125594275576379, 26.126226533358651, 26.06256285804151] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 4 10 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.12515929043623, 26.1939275578288, 26.125594275576379, 26.126226533358651, 26.06256285804151] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 5 10 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.12515929043623, 26.1939275578288, 26.125594275576379, 26.126226533358651, 26.06256285804151] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 6 10 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.12515929043623, 26.1939275578288, 26.125594275576379, 26.126226533358651, 26.06256285804151] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 7 10 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.12515929043623, 26.1939275578288, 26.125594275576379, 26.126226533358651, 26.06256285804151] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 8 10 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.12515929043623, 26.1939275578288, 26.125594275576379, 26.126226533358651, 26.06256285804151] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 9 10 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//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'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.12515929043623, 26.1939275578288, 26.125594275576379, 26.126226533358651, 26.06256285804151] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.02system 1:06.67elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+176outputs (0major+1135minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/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= [-26.77656905 -26.98263557 -26.73355793 -26.73352141 -26.71090727] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.24867216524 /home/yinzping/dmft_w2k_full/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 --------- Averaging over the following self-energies ['sig.inp.12.1'] saverage.py -o sig.inp sig.inp.12.1 files to average over: ['sig.inp.12.1'] output: sig.inp s_oo= [26.120818518901419, 26.190418372898169, 26.123093654065631, 26.122128728644011, 26.058420503992259] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.120818518901419, 26.190418372898169, 26.123093654065631, 26.122128728644011, 26.058420503992259] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 0 11 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.120818518901419, 26.190418372898169, 26.123093654065631, 26.122128728644011, 26.058420503992259] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 1 11 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.120818518901419, 26.190418372898169, 26.123093654065631, 26.122128728644011, 26.058420503992259] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 2 11 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.120818518901419, 26.190418372898169, 26.123093654065631, 26.122128728644011, 26.058420503992259] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 3 11 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.120818518901419, 26.190418372898169, 26.123093654065631, 26.122128728644011, 26.058420503992259] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 4 11 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.120818518901419, 26.190418372898169, 26.123093654065631, 26.122128728644011, 26.058420503992259] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 5 11 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.120818518901419, 26.190418372898169, 26.123093654065631, 26.122128728644011, 26.058420503992259] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 6 11 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.120818518901419, 26.190418372898169, 26.123093654065631, 26.122128728644011, 26.058420503992259] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 7 11 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.120818518901419, 26.190418372898169, 26.123093654065631, 26.122128728644011, 26.058420503992259] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 8 11 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.120818518901419, 26.190418372898169, 26.123093654065631, 26.122128728644011, 26.058420503992259] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 9 11 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//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'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.120818518901419, 26.190418372898169, 26.123093654065631, 26.122128728644011, 26.058420503992259] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.03system 1:06.71elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+168outputs (0major+1135minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/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= [-26.7735548 -26.98091215 -26.73100587 -26.73096936 -26.70898072] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.24160848852 /home/yinzping/dmft_w2k_full/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 --------- Averaging over the following self-energies ['sig.inp.13.1'] saverage.py -o sig.inp sig.inp.13.1 files to average over: ['sig.inp.13.1'] output: sig.inp s_oo= [26.119373577237681, 26.189959340002609, 26.12245977959769, 26.12219538453634, 26.057161940276391] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.119373577237681, 26.189959340002609, 26.12245977959769, 26.12219538453634, 26.057161940276391] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 0 12 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.119373577237681, 26.189959340002609, 26.12245977959769, 26.12219538453634, 26.057161940276391] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 1 12 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.119373577237681, 26.189959340002609, 26.12245977959769, 26.12219538453634, 26.057161940276391] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 2 12 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.119373577237681, 26.189959340002609, 26.12245977959769, 26.12219538453634, 26.057161940276391] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 3 12 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.119373577237681, 26.189959340002609, 26.12245977959769, 26.12219538453634, 26.057161940276391] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 4 12 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.119373577237681, 26.189959340002609, 26.12245977959769, 26.12219538453634, 26.057161940276391] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 5 12 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.119373577237681, 26.189959340002609, 26.12245977959769, 26.12219538453634, 26.057161940276391] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 6 12 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.119373577237681, 26.189959340002609, 26.12245977959769, 26.12219538453634, 26.057161940276391] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 7 12 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.119373577237681, 26.189959340002609, 26.12245977959769, 26.12219538453634, 26.057161940276391] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 8 12 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.119373577237681, 26.189959340002609, 26.12245977959769, 26.12219538453634, 26.057161940276391] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 9 12 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//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'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.119373577237681, 26.189959340002609, 26.12245977959769, 26.12219538453634, 26.057161940276391] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -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 1:09.02elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+168outputs (0major+1136minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=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= [-26.77052962 -26.97528953 -26.7272638 -26.72722736 -26.70348084] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.24806131979 /home/yinzping/dmft_w2k_full/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 --------- Averaging over the following self-energies ['sig.inp.14.1'] saverage.py -o sig.inp sig.inp.14.1 files to average over: ['sig.inp.14.1'] output: sig.inp s_oo= [26.116593990482951, 26.18681934514272, 26.11899901149388, 26.120749305983821, 26.055289838034611] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.116593990482951, 26.18681934514272, 26.11899901149388, 26.120749305983821, 26.055289838034611] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 0 13 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.116593990482951, 26.18681934514272, 26.11899901149388, 26.120749305983821, 26.055289838034611] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 1 13 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.116593990482951, 26.18681934514272, 26.11899901149388, 26.120749305983821, 26.055289838034611] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 2 13 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.116593990482951, 26.18681934514272, 26.11899901149388, 26.120749305983821, 26.055289838034611] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 3 13 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.116593990482951, 26.18681934514272, 26.11899901149388, 26.120749305983821, 26.055289838034611] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 4 13 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.116593990482951, 26.18681934514272, 26.11899901149388, 26.120749305983821, 26.055289838034611] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 5 13 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.116593990482951, 26.18681934514272, 26.11899901149388, 26.120749305983821, 26.055289838034611] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 6 13 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.116593990482951, 26.18681934514272, 26.11899901149388, 26.120749305983821, 26.055289838034611] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 7 13 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.116593990482951, 26.18681934514272, 26.11899901149388, 26.120749305983821, 26.055289838034611] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 8 13 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.116593990482951, 26.18681934514272, 26.11899901149388, 26.120749305983821, 26.055289838034611] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 9 13 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//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'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.116593990482951, 26.18681934514272, 26.11899901149388, 26.120749305983821, 26.055289838034611] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.02user 0.02system 1:06.93elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+160outputs (0major+1136minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/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= [-26.76428706 -26.97147331 -26.72184623 -26.72181006 -26.6998868 ] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.24759263263 /home/yinzping/dmft_w2k_full/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 --------- Averaging over the following self-energies ['sig.inp.15.1'] saverage.py -o sig.inp sig.inp.15.1 files to average over: ['sig.inp.15.1'] output: sig.inp s_oo= [26.111509250135541, 26.18048331360972, 26.113977440576761, 26.114173158806508, 26.050482705882999] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.111509250135541, 26.18048331360972, 26.113977440576761, 26.114173158806508, 26.050482705882999] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 0 14 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.111509250135541, 26.18048331360972, 26.113977440576761, 26.114173158806508, 26.050482705882999] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 1 14 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.111509250135541, 26.18048331360972, 26.113977440576761, 26.114173158806508, 26.050482705882999] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 2 14 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.111509250135541, 26.18048331360972, 26.113977440576761, 26.114173158806508, 26.050482705882999] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 3 14 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.111509250135541, 26.18048331360972, 26.113977440576761, 26.114173158806508, 26.050482705882999] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 4 14 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.111509250135541, 26.18048331360972, 26.113977440576761, 26.114173158806508, 26.050482705882999] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 5 14 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.111509250135541, 26.18048331360972, 26.113977440576761, 26.114173158806508, 26.050482705882999] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 6 14 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.111509250135541, 26.18048331360972, 26.113977440576761, 26.114173158806508, 26.050482705882999] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 7 14 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.111509250135541, 26.18048331360972, 26.113977440576761, 26.114173158806508, 26.050482705882999] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 8 14 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.111509250135541, 26.18048331360972, 26.113977440576761, 26.114173158806508, 26.050482705882999] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 9 14 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//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'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.111509250135541, 26.18048331360972, 26.113977440576761, 26.114173158806508, 26.050482705882999] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.00user 0.01system 1:06.30elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+160outputs (0major+1136minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/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= [-26.76573036 -26.97166285 -26.72289702 -26.72286076 -26.7001529 ] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.24846368361 /home/yinzping/dmft_w2k_full/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 --------- Averaging over the following self-energies ['sig.inp.16.1'] saverage.py -o sig.inp sig.inp.16.1 files to average over: ['sig.inp.16.1'] output: sig.inp s_oo= [26.109988576783469, 26.178779453809192, 26.111326596099602, 26.112241989784071, 26.048204698310521] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.109988576783469, 26.178779453809192, 26.111326596099602, 26.112241989784071, 26.048204698310521] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 0 15 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.109988576783469, 26.178779453809192, 26.111326596099602, 26.112241989784071, 26.048204698310521] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 1 15 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.109988576783469, 26.178779453809192, 26.111326596099602, 26.112241989784071, 26.048204698310521] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 2 15 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.109988576783469, 26.178779453809192, 26.111326596099602, 26.112241989784071, 26.048204698310521] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 3 15 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.109988576783469, 26.178779453809192, 26.111326596099602, 26.112241989784071, 26.048204698310521] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 4 15 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.109988576783469, 26.178779453809192, 26.111326596099602, 26.112241989784071, 26.048204698310521] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 5 15 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.109988576783469, 26.178779453809192, 26.111326596099602, 26.112241989784071, 26.048204698310521] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 6 15 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.109988576783469, 26.178779453809192, 26.111326596099602, 26.112241989784071, 26.048204698310521] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 7 15 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.109988576783469, 26.178779453809192, 26.111326596099602, 26.112241989784071, 26.048204698310521] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 8 15 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.109988576783469, 26.178779453809192, 26.111326596099602, 26.112241989784071, 26.048204698310521] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 9 15 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//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'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.109988576783469, 26.178779453809192, 26.111326596099602, 26.112241989784071, 26.048204698310521] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.02system 1:08.19elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+160outputs (0major+1136minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/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= [-26.7689696 -26.9723989 -26.72527327 -26.72523702 -26.70080699] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.2450842867 /home/yinzping/dmft_w2k_full/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 --------- Averaging over the following self-energies ['sig.inp.17.1'] saverage.py -o sig.inp sig.inp.17.1 files to average over: ['sig.inp.17.1'] output: sig.inp s_oo= [26.114894018341111, 26.18479585382136, 26.1170586626477, 26.117751571490381, 26.052915497825161] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.114894018341111, 26.18479585382136, 26.1170586626477, 26.117751571490381, 26.052915497825161] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 0 16 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.114894018341111, 26.18479585382136, 26.1170586626477, 26.117751571490381, 26.052915497825161] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 1 16 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.114894018341111, 26.18479585382136, 26.1170586626477, 26.117751571490381, 26.052915497825161] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 2 16 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.114894018341111, 26.18479585382136, 26.1170586626477, 26.117751571490381, 26.052915497825161] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 3 16 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.114894018341111, 26.18479585382136, 26.1170586626477, 26.117751571490381, 26.052915497825161] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 4 16 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.114894018341111, 26.18479585382136, 26.1170586626477, 26.117751571490381, 26.052915497825161] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 5 16 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.114894018341111, 26.18479585382136, 26.1170586626477, 26.117751571490381, 26.052915497825161] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 6 16 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.114894018341111, 26.18479585382136, 26.1170586626477, 26.117751571490381, 26.052915497825161] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 7 16 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.114894018341111, 26.18479585382136, 26.1170586626477, 26.117751571490381, 26.052915497825161] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 8 16 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.114894018341111, 26.18479585382136, 26.1170586626477, 26.117751571490381, 26.052915497825161] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 9 16 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//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'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.114894018341111, 26.18479585382136, 26.1170586626477, 26.117751571490381, 26.052915497825161] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.02system 1:07.91elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+176outputs (0major+1136minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/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= [-26.7627961 -26.96870282 -26.71993051 -26.71989428 -26.69708092] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.24521928786 /home/yinzping/dmft_w2k_full/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 --------- Averaging over the following self-energies ['sig.inp.18.1'] saverage.py -o sig.inp sig.inp.18.1 files to average over: ['sig.inp.18.1'] output: sig.inp s_oo= [26.113847747064732, 26.184574036314409, 26.11647952511564, 26.116024835229268, 26.050633361270631] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.113847747064732, 26.184574036314409, 26.11647952511564, 26.116024835229268, 26.050633361270631] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 0 17 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.113847747064732, 26.184574036314409, 26.11647952511564, 26.116024835229268, 26.050633361270631] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 1 17 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.113847747064732, 26.184574036314409, 26.11647952511564, 26.116024835229268, 26.050633361270631] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 2 17 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.113847747064732, 26.184574036314409, 26.11647952511564, 26.116024835229268, 26.050633361270631] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 3 17 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.113847747064732, 26.184574036314409, 26.11647952511564, 26.116024835229268, 26.050633361270631] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 4 17 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.113847747064732, 26.184574036314409, 26.11647952511564, 26.116024835229268, 26.050633361270631] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 5 17 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.113847747064732, 26.184574036314409, 26.11647952511564, 26.116024835229268, 26.050633361270631] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 6 17 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.113847747064732, 26.184574036314409, 26.11647952511564, 26.116024835229268, 26.050633361270631] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 7 17 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.113847747064732, 26.184574036314409, 26.11647952511564, 26.116024835229268, 26.050633361270631] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 8 17 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.113847747064732, 26.184574036314409, 26.11647952511564, 26.116024835229268, 26.050633361270631] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 9 17 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//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'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.113847747064732, 26.184574036314409, 26.11647952511564, 26.116024835229268, 26.050633361270631] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.03system 1:06.41elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+160outputs (0major+1135minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/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= [-26.76706078 -26.9698646 -26.72345181 -26.72341549 -26.69813978] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.24881057945 /home/yinzping/dmft_w2k_full/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 --------- Averaging over the following self-energies ['sig.inp.19.1'] saverage.py -o sig.inp sig.inp.19.1 files to average over: ['sig.inp.19.1'] output: sig.inp s_oo= [26.113596330938162, 26.18547193600558, 26.118204198701729, 26.118238410068209, 26.051469366208611] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.113596330938162, 26.18547193600558, 26.118204198701729, 26.118238410068209, 26.051469366208611] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 0 18 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.113596330938162, 26.18547193600558, 26.118204198701729, 26.118238410068209, 26.051469366208611] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 1 18 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.113596330938162, 26.18547193600558, 26.118204198701729, 26.118238410068209, 26.051469366208611] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 2 18 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.113596330938162, 26.18547193600558, 26.118204198701729, 26.118238410068209, 26.051469366208611] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 3 18 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.113596330938162, 26.18547193600558, 26.118204198701729, 26.118238410068209, 26.051469366208611] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 4 18 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.113596330938162, 26.18547193600558, 26.118204198701729, 26.118238410068209, 26.051469366208611] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 5 18 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.113596330938162, 26.18547193600558, 26.118204198701729, 26.118238410068209, 26.051469366208611] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 6 18 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.113596330938162, 26.18547193600558, 26.118204198701729, 26.118238410068209, 26.051469366208611] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 7 18 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.113596330938162, 26.18547193600558, 26.118204198701729, 26.118238410068209, 26.051469366208611] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 8 18 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.113596330938162, 26.18547193600558, 26.118204198701729, 26.118238410068209, 26.051469366208611] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 9 18 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//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'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.113596330938162, 26.18547193600558, 26.118204198701729, 26.118238410068209, 26.051469366208611] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.02system 1:06.80elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+160outputs (0major+1135minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/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= [-26.7647814 -26.97046009 -26.72189817 -26.72186189 -26.69873853] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.24709531949 /home/yinzping/dmft_w2k_full/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 --------- Averaging over the following self-energies ['sig.inp.20.1'] saverage.py -o sig.inp sig.inp.20.1 files to average over: ['sig.inp.20.1'] output: sig.inp s_oo= [26.11479895662151, 26.185881103028471, 26.117994025449629, 26.118375988736599, 26.052538135801178] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.11479895662151, 26.185881103028471, 26.117994025449629, 26.118375988736599, 26.052538135801178] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 0 19 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.11479895662151, 26.185881103028471, 26.117994025449629, 26.118375988736599, 26.052538135801178] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 1 19 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.11479895662151, 26.185881103028471, 26.117994025449629, 26.118375988736599, 26.052538135801178] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 2 19 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.11479895662151, 26.185881103028471, 26.117994025449629, 26.118375988736599, 26.052538135801178] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 3 19 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.11479895662151, 26.185881103028471, 26.117994025449629, 26.118375988736599, 26.052538135801178] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 4 19 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.11479895662151, 26.185881103028471, 26.117994025449629, 26.118375988736599, 26.052538135801178] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 5 19 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.11479895662151, 26.185881103028471, 26.117994025449629, 26.118375988736599, 26.052538135801178] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 6 19 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.11479895662151, 26.185881103028471, 26.117994025449629, 26.118375988736599, 26.052538135801178] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 7 19 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.11479895662151, 26.185881103028471, 26.117994025449629, 26.118375988736599, 26.052538135801178] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 8 19 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.11479895662151, 26.185881103028471, 26.117994025449629, 26.118375988736599, 26.052538135801178] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 9 19 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//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'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.11479895662151, 26.185881103028471, 26.117994025449629, 26.118375988736599, 26.052538135801178] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.00user 0.02system 1:06.18elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+160outputs (0major+1136minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/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= [-26.76627506 -26.97234502 -26.72339327 -26.723357 -26.70061353] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.24474518599 /home/yinzping/dmft_w2k_full/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 --------- Averaging over the following self-energies ['sig.inp.21.1'] saverage.py -o sig.inp sig.inp.21.1 files to average over: ['sig.inp.21.1'] output: sig.inp s_oo= [26.118003648396581, 26.19127493040607, 26.120705725962139, 26.121626325482101, 26.053516279262659] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.118003648396581, 26.19127493040607, 26.120705725962139, 26.121626325482101, 26.053516279262659] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 0 20 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.118003648396581, 26.19127493040607, 26.120705725962139, 26.121626325482101, 26.053516279262659] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 1 20 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.118003648396581, 26.19127493040607, 26.120705725962139, 26.121626325482101, 26.053516279262659] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 2 20 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.118003648396581, 26.19127493040607, 26.120705725962139, 26.121626325482101, 26.053516279262659] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 3 20 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.118003648396581, 26.19127493040607, 26.120705725962139, 26.121626325482101, 26.053516279262659] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 4 20 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.118003648396581, 26.19127493040607, 26.120705725962139, 26.121626325482101, 26.053516279262659] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 5 20 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.118003648396581, 26.19127493040607, 26.120705725962139, 26.121626325482101, 26.053516279262659] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 6 20 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.118003648396581, 26.19127493040607, 26.120705725962139, 26.121626325482101, 26.053516279262659] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 7 20 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.118003648396581, 26.19127493040607, 26.120705725962139, 26.121626325482101, 26.053516279262659] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 8 20 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.118003648396581, 26.19127493040607, 26.120705725962139, 26.121626325482101, 26.053516279262659] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 9 20 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//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'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.118003648396581, 26.19127493040607, 26.120705725962139, 26.121626325482101, 26.053516279262659] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.03system 1:07.81elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+168outputs (0major+1136minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/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= [-26.7577982 -26.96019619 -26.71407821 -26.71404204 -26.68851075] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.2452022469 /home/yinzping/dmft_w2k_full/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 --------- Averaging over the following self-energies ['sig.inp.22.1'] saverage.py -o sig.inp sig.inp.22.1 files to average over: ['sig.inp.22.1'] output: sig.inp s_oo= [26.110011980519499, 26.183282572143071, 26.117230668625471, 26.117609101663469, 26.049369437960021] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.110011980519499, 26.183282572143071, 26.117230668625471, 26.117609101663469, 26.049369437960021] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 0 21 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.110011980519499, 26.183282572143071, 26.117230668625471, 26.117609101663469, 26.049369437960021] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 1 21 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.110011980519499, 26.183282572143071, 26.117230668625471, 26.117609101663469, 26.049369437960021] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 2 21 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.110011980519499, 26.183282572143071, 26.117230668625471, 26.117609101663469, 26.049369437960021] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 3 21 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.110011980519499, 26.183282572143071, 26.117230668625471, 26.117609101663469, 26.049369437960021] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 4 21 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.110011980519499, 26.183282572143071, 26.117230668625471, 26.117609101663469, 26.049369437960021] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 5 21 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.110011980519499, 26.183282572143071, 26.117230668625471, 26.117609101663469, 26.049369437960021] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 6 21 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.110011980519499, 26.183282572143071, 26.117230668625471, 26.117609101663469, 26.049369437960021] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 7 21 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.110011980519499, 26.183282572143071, 26.117230668625471, 26.117609101663469, 26.049369437960021] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 8 21 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.110011980519499, 26.183282572143071, 26.117230668625471, 26.117609101663469, 26.049369437960021] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 9 21 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//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'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.110011980519499, 26.183282572143071, 26.117230668625471, 26.117609101663469, 26.049369437960021] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.03system 1:07.03elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+168outputs (0major+1135minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/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= [-26.7578789 -26.9664119 -26.71595023 -26.71591405 -26.69466412] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.24663286975 /home/yinzping/dmft_w2k_full/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 --------- Averaging over the following self-energies ['sig.inp.23.1'] saverage.py -o sig.inp sig.inp.23.1 files to average over: ['sig.inp.23.1'] output: sig.inp s_oo= [26.110494554285619, 26.181655163268381, 26.11294245243036, 26.113278548061061, 26.047576426105021] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.110494554285619, 26.181655163268381, 26.11294245243036, 26.113278548061061, 26.047576426105021] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 0 22 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.110494554285619, 26.181655163268381, 26.11294245243036, 26.113278548061061, 26.047576426105021] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 1 22 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.110494554285619, 26.181655163268381, 26.11294245243036, 26.113278548061061, 26.047576426105021] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 2 22 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.110494554285619, 26.181655163268381, 26.11294245243036, 26.113278548061061, 26.047576426105021] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 3 22 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.110494554285619, 26.181655163268381, 26.11294245243036, 26.113278548061061, 26.047576426105021] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 4 22 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.110494554285619, 26.181655163268381, 26.11294245243036, 26.113278548061061, 26.047576426105021] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 5 22 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.110494554285619, 26.181655163268381, 26.11294245243036, 26.113278548061061, 26.047576426105021] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 6 22 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.110494554285619, 26.181655163268381, 26.11294245243036, 26.113278548061061, 26.047576426105021] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 7 22 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.110494554285619, 26.181655163268381, 26.11294245243036, 26.113278548061061, 26.047576426105021] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 8 22 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.110494554285619, 26.181655163268381, 26.11294245243036, 26.113278548061061, 26.047576426105021] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 9 22 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//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'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.110494554285619, 26.181655163268381, 26.11294245243036, 26.113278548061061, 26.047576426105021] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.02user 0.02system 1:06.59elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+176outputs (0major+1136minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/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= [-26.75492368 -26.95927031 -26.71164938 -26.71161337 -26.68795988] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.24150266119 /home/yinzping/dmft_w2k_full/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 --------- Averaging over the following self-energies ['sig.inp.24.1'] saverage.py -o sig.inp sig.inp.24.1 files to average over: ['sig.inp.24.1'] output: sig.inp s_oo= [26.109104790373198, 26.179711167536109, 26.110970550157141, 26.113426726853721, 26.04699850712927] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.109104790373198, 26.179711167536109, 26.110970550157141, 26.113426726853721, 26.04699850712927] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 0 23 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.109104790373198, 26.179711167536109, 26.110970550157141, 26.113426726853721, 26.04699850712927] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 1 23 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.109104790373198, 26.179711167536109, 26.110970550157141, 26.113426726853721, 26.04699850712927] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 2 23 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.109104790373198, 26.179711167536109, 26.110970550157141, 26.113426726853721, 26.04699850712927] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 3 23 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.109104790373198, 26.179711167536109, 26.110970550157141, 26.113426726853721, 26.04699850712927] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 4 23 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.109104790373198, 26.179711167536109, 26.110970550157141, 26.113426726853721, 26.04699850712927] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 5 23 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.109104790373198, 26.179711167536109, 26.110970550157141, 26.113426726853721, 26.04699850712927] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 6 23 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.109104790373198, 26.179711167536109, 26.110970550157141, 26.113426726853721, 26.04699850712927] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 7 23 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.109104790373198, 26.179711167536109, 26.110970550157141, 26.113426726853721, 26.04699850712927] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 8 23 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.109104790373198, 26.179711167536109, 26.110970550157141, 26.113426726853721, 26.04699850712927] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 9 23 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//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'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.109104790373198, 26.179711167536109, 26.110970550157141, 26.113426726853721, 26.04699850712927] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.03system 1:06.46elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+160outputs (0major+1136minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/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= [-26.75447175 -26.96112583 -26.71187946 -26.7118435 -26.68967021] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.2428940659 /home/yinzping/dmft_w2k_full/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 --------- Averaging over the following self-energies ['sig.inp.25.1'] saverage.py -o sig.inp sig.inp.25.1 files to average over: ['sig.inp.25.1'] output: sig.inp s_oo= [26.107663428670879, 26.179497630440821, 26.112535442468449, 26.11251478444499, 26.046298111108712] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.107663428670879, 26.179497630440821, 26.112535442468449, 26.11251478444499, 26.046298111108712] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 0 24 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.107663428670879, 26.179497630440821, 26.112535442468449, 26.11251478444499, 26.046298111108712] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 1 24 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.107663428670879, 26.179497630440821, 26.112535442468449, 26.11251478444499, 26.046298111108712] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 2 24 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.107663428670879, 26.179497630440821, 26.112535442468449, 26.11251478444499, 26.046298111108712] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 3 24 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.107663428670879, 26.179497630440821, 26.112535442468449, 26.11251478444499, 26.046298111108712] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 4 24 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.107663428670879, 26.179497630440821, 26.112535442468449, 26.11251478444499, 26.046298111108712] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 5 24 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.107663428670879, 26.179497630440821, 26.112535442468449, 26.11251478444499, 26.046298111108712] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 6 24 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.107663428670879, 26.179497630440821, 26.112535442468449, 26.11251478444499, 26.046298111108712] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 7 24 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.107663428670879, 26.179497630440821, 26.112535442468449, 26.11251478444499, 26.046298111108712] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 8 24 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.107663428670879, 26.179497630440821, 26.112535442468449, 26.11251478444499, 26.046298111108712] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 9 24 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//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'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.107663428670879, 26.179497630440821, 26.112535442468449, 26.11251478444499, 26.046298111108712] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.02system 1:06.13elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+160outputs (0major+1137minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/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= [-26.75350384 -26.96228825 -26.71146923 -26.71143322 -26.69090091] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.24354550605 /home/yinzping/dmft_w2k_full/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 --------- Averaging over the following self-energies ['sig.inp.26.1'] saverage.py -o sig.inp sig.inp.26.1 files to average over: ['sig.inp.26.1'] output: sig.inp s_oo= [26.108828195921848, 26.179886097563251, 26.11084929443577, 26.110908996275001, 26.044982138159892] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.108828195921848, 26.179886097563251, 26.11084929443577, 26.110908996275001, 26.044982138159892] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 0 25 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.108828195921848, 26.179886097563251, 26.11084929443577, 26.110908996275001, 26.044982138159892] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 1 25 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.108828195921848, 26.179886097563251, 26.11084929443577, 26.110908996275001, 26.044982138159892] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 2 25 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.108828195921848, 26.179886097563251, 26.11084929443577, 26.110908996275001, 26.044982138159892] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 3 25 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.108828195921848, 26.179886097563251, 26.11084929443577, 26.110908996275001, 26.044982138159892] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 4 25 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.108828195921848, 26.179886097563251, 26.11084929443577, 26.110908996275001, 26.044982138159892] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 5 25 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.108828195921848, 26.179886097563251, 26.11084929443577, 26.110908996275001, 26.044982138159892] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 6 25 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.108828195921848, 26.179886097563251, 26.11084929443577, 26.110908996275001, 26.044982138159892] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 7 25 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.108828195921848, 26.179886097563251, 26.11084929443577, 26.110908996275001, 26.044982138159892] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 8 25 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.108828195921848, 26.179886097563251, 26.11084929443577, 26.110908996275001, 26.044982138159892] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 9 25 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//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'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.108828195921848, 26.179886097563251, 26.11084929443577, 26.110908996275001, 26.044982138159892] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.03system 1:06.46elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+160outputs (0major+1136minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/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= [-26.75682265 -26.96330091 -26.71421281 -26.71417668 -26.69164526] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.24548682277 /home/yinzping/dmft_w2k_full/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 --------- Averaging over the following self-energies ['sig.inp.27.1'] saverage.py -o sig.inp sig.inp.27.1 files to average over: ['sig.inp.27.1'] output: sig.inp s_oo= [26.109265866061751, 26.180870516182178, 26.112986396533689, 26.114150106489461, 26.047514827282651] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.109265866061751, 26.180870516182178, 26.112986396533689, 26.114150106489461, 26.047514827282651] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 0 26 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.109265866061751, 26.180870516182178, 26.112986396533689, 26.114150106489461, 26.047514827282651] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 1 26 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.109265866061751, 26.180870516182178, 26.112986396533689, 26.114150106489461, 26.047514827282651] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 2 26 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.109265866061751, 26.180870516182178, 26.112986396533689, 26.114150106489461, 26.047514827282651] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 3 26 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.109265866061751, 26.180870516182178, 26.112986396533689, 26.114150106489461, 26.047514827282651] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 4 26 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.109265866061751, 26.180870516182178, 26.112986396533689, 26.114150106489461, 26.047514827282651] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 5 26 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.109265866061751, 26.180870516182178, 26.112986396533689, 26.114150106489461, 26.047514827282651] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 6 26 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.109265866061751, 26.180870516182178, 26.112986396533689, 26.114150106489461, 26.047514827282651] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 7 26 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.109265866061751, 26.180870516182178, 26.112986396533689, 26.114150106489461, 26.047514827282651] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 8 26 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.109265866061751, 26.180870516182178, 26.112986396533689, 26.114150106489461, 26.047514827282651] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 9 26 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//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'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.109265866061751, 26.180870516182178, 26.112986396533689, 26.114150106489461, 26.047514827282651] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.03system 1:06.57elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+160outputs (0major+1136minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/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= [-26.75621745 -26.96184068 -26.71348227 -26.71344624 -26.69039744] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.24609186389 /home/yinzping/dmft_w2k_full/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 --------- Averaging over the following self-energies ['sig.inp.28.1'] saverage.py -o sig.inp sig.inp.28.1 files to average over: ['sig.inp.28.1'] output: sig.inp s_oo= [26.108753342762551, 26.180862252533551, 26.112600265459569, 26.112839828982821, 26.04626610494736] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.108753342762551, 26.180862252533551, 26.112600265459569, 26.112839828982821, 26.04626610494736] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 0 27 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.108753342762551, 26.180862252533551, 26.112600265459569, 26.112839828982821, 26.04626610494736] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 1 27 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.108753342762551, 26.180862252533551, 26.112600265459569, 26.112839828982821, 26.04626610494736] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 2 27 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.108753342762551, 26.180862252533551, 26.112600265459569, 26.112839828982821, 26.04626610494736] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 3 27 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.108753342762551, 26.180862252533551, 26.112600265459569, 26.112839828982821, 26.04626610494736] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 4 27 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.108753342762551, 26.180862252533551, 26.112600265459569, 26.112839828982821, 26.04626610494736] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 5 27 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.108753342762551, 26.180862252533551, 26.112600265459569, 26.112839828982821, 26.04626610494736] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 6 27 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.108753342762551, 26.180862252533551, 26.112600265459569, 26.112839828982821, 26.04626610494736] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 7 27 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.108753342762551, 26.180862252533551, 26.112600265459569, 26.112839828982821, 26.04626610494736] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 8 27 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.108753342762551, 26.180862252533551, 26.112600265459569, 26.112839828982821, 26.04626610494736] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 9 27 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//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'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.108753342762551, 26.180862252533551, 26.112600265459569, 26.112839828982821, 26.04626610494736] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.02user 0.03system 1:06.47elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+160outputs (0major+1136minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/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= [-26.75416285 -26.96332784 -26.71231556 -26.71227953 -26.69162209] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.2469400306 /home/yinzping/dmft_w2k_full/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 --------- Averaging over the following self-energies ['sig.inp.29.1'] saverage.py -o sig.inp sig.inp.29.1 files to average over: ['sig.inp.29.1'] output: sig.inp s_oo= [26.107965794944018, 26.179034520458512, 26.112180636092759, 26.112502178982052, 26.04648038177033] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.107965794944018, 26.179034520458512, 26.112180636092759, 26.112502178982052, 26.04648038177033] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 0 28 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.107965794944018, 26.179034520458512, 26.112180636092759, 26.112502178982052, 26.04648038177033] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 1 28 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.107965794944018, 26.179034520458512, 26.112180636092759, 26.112502178982052, 26.04648038177033] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 2 28 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.107965794944018, 26.179034520458512, 26.112180636092759, 26.112502178982052, 26.04648038177033] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 3 28 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.107965794944018, 26.179034520458512, 26.112180636092759, 26.112502178982052, 26.04648038177033] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 4 28 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.107965794944018, 26.179034520458512, 26.112180636092759, 26.112502178982052, 26.04648038177033] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 5 28 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.107965794944018, 26.179034520458512, 26.112180636092759, 26.112502178982052, 26.04648038177033] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 6 28 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.107965794944018, 26.179034520458512, 26.112180636092759, 26.112502178982052, 26.04648038177033] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 7 28 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.107965794944018, 26.179034520458512, 26.112180636092759, 26.112502178982052, 26.04648038177033] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 8 28 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.107965794944018, 26.179034520458512, 26.112180636092759, 26.112502178982052, 26.04648038177033] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 9 28 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//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'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.107965794944018, 26.179034520458512, 26.112180636092759, 26.112502178982052, 26.04648038177033] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.03user 0.03system 1:10.20elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+176outputs (0major+1137minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/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= [-26.75792628 -26.96701581 -26.71620059 -26.71616451 -26.69519497] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.24091927098 /home/yinzping/dmft_w2k_full/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 --------- Averaging over the following self-energies ['sig.inp.30.1'] saverage.py -o sig.inp sig.inp.30.1 files to average over: ['sig.inp.30.1'] output: sig.inp s_oo= [26.11128164646853, 26.18246966587332, 26.114102013236881, 26.115052688114101, 26.048902498412701] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.11128164646853, 26.18246966587332, 26.114102013236881, 26.115052688114101, 26.048902498412701] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 0 29 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.11128164646853, 26.18246966587332, 26.114102013236881, 26.115052688114101, 26.048902498412701] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 1 29 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.11128164646853, 26.18246966587332, 26.114102013236881, 26.115052688114101, 26.048902498412701] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 2 29 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.11128164646853, 26.18246966587332, 26.114102013236881, 26.115052688114101, 26.048902498412701] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 3 29 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.11128164646853, 26.18246966587332, 26.114102013236881, 26.115052688114101, 26.048902498412701] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 4 29 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.11128164646853, 26.18246966587332, 26.114102013236881, 26.115052688114101, 26.048902498412701] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 5 29 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.11128164646853, 26.18246966587332, 26.114102013236881, 26.115052688114101, 26.048902498412701] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 6 29 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.11128164646853, 26.18246966587332, 26.114102013236881, 26.115052688114101, 26.048902498412701] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 7 29 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.11128164646853, 26.18246966587332, 26.114102013236881, 26.115052688114101, 26.048902498412701] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 8 29 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.11128164646853, 26.18246966587332, 26.114102013236881, 26.115052688114101, 26.048902498412701] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 9 29 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//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'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.11128164646853, 26.18246966587332, 26.114102013236881, 26.115052688114101, 26.048902498412701] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.03system 1:06.56elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+160outputs (0major+1135minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/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= [-26.75840844 -26.96517925 -26.71593887 -26.71590281 -26.69390714] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.24300496445 /home/yinzping/dmft_w2k_full/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 --------- Averaging over the following self-energies ['sig.inp.31.1'] saverage.py -o sig.inp sig.inp.31.1 files to average over: ['sig.inp.31.1'] output: sig.inp s_oo= [26.111440028739949, 26.18182620527967, 26.113467029491918, 26.1150640557663, 26.049312048339349] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.111440028739949, 26.18182620527967, 26.113467029491918, 26.1150640557663, 26.049312048339349] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 0 30 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.111440028739949, 26.18182620527967, 26.113467029491918, 26.1150640557663, 26.049312048339349] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 1 30 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.111440028739949, 26.18182620527967, 26.113467029491918, 26.1150640557663, 26.049312048339349] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 2 30 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.111440028739949, 26.18182620527967, 26.113467029491918, 26.1150640557663, 26.049312048339349] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 3 30 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.111440028739949, 26.18182620527967, 26.113467029491918, 26.1150640557663, 26.049312048339349] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 4 30 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.111440028739949, 26.18182620527967, 26.113467029491918, 26.1150640557663, 26.049312048339349] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 5 30 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.111440028739949, 26.18182620527967, 26.113467029491918, 26.1150640557663, 26.049312048339349] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 6 30 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.111440028739949, 26.18182620527967, 26.113467029491918, 26.1150640557663, 26.049312048339349] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 7 30 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.111440028739949, 26.18182620527967, 26.113467029491918, 26.1150640557663, 26.049312048339349] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 8 30 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.111440028739949, 26.18182620527967, 26.113467029491918, 26.1150640557663, 26.049312048339349] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 9 30 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//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'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.111440028739949, 26.18182620527967, 26.113467029491918, 26.1150640557663, 26.049312048339349] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.02system 1:07.25elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+168outputs (0major+1137minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/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= [-26.76293566 -26.96912455 -26.72028727 -26.72025104 -26.69753521] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.24607865439 /home/yinzping/dmft_w2k_full/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 --------- Averaging over the following self-energies ['sig.inp.32.1'] saverage.py -o sig.inp sig.inp.32.1 files to average over: ['sig.inp.32.1'] output: sig.inp s_oo= [26.114812638210999, 26.185258772353869, 26.11543990605551, 26.117464865214622, 26.05135111188449] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.114812638210999, 26.185258772353869, 26.11543990605551, 26.117464865214622, 26.05135111188449] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 0 31 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.114812638210999, 26.185258772353869, 26.11543990605551, 26.117464865214622, 26.05135111188449] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 1 31 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.114812638210999, 26.185258772353869, 26.11543990605551, 26.117464865214622, 26.05135111188449] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 2 31 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.114812638210999, 26.185258772353869, 26.11543990605551, 26.117464865214622, 26.05135111188449] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 3 31 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.114812638210999, 26.185258772353869, 26.11543990605551, 26.117464865214622, 26.05135111188449] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 4 31 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.114812638210999, 26.185258772353869, 26.11543990605551, 26.117464865214622, 26.05135111188449] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 5 31 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.114812638210999, 26.185258772353869, 26.11543990605551, 26.117464865214622, 26.05135111188449] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 6 31 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.114812638210999, 26.185258772353869, 26.11543990605551, 26.117464865214622, 26.05135111188449] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 7 31 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.114812638210999, 26.185258772353869, 26.11543990605551, 26.117464865214622, 26.05135111188449] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 8 31 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.114812638210999, 26.185258772353869, 26.11543990605551, 26.117464865214622, 26.05135111188449] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 9 31 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//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'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.114812638210999, 26.185258772353869, 26.11543990605551, 26.117464865214622, 26.05135111188449] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.01system 1:06.69elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+160outputs (0major+1136minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/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= [-26.76341334 -26.96900945 -26.72052337 -26.72048719 -26.6974232 ] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.24623374659 /home/yinzping/dmft_w2k_full/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 --------- Averaging over the following self-energies ['sig.inp.33.1'] saverage.py -o sig.inp sig.inp.33.1 files to average over: ['sig.inp.33.1'] output: sig.inp s_oo= [26.11395920486671, 26.186777477872241, 26.116445173118429, 26.117094822115771, 26.04955974855211] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.11395920486671, 26.186777477872241, 26.116445173118429, 26.117094822115771, 26.04955974855211] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 0 32 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.11395920486671, 26.186777477872241, 26.116445173118429, 26.117094822115771, 26.04955974855211] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 1 32 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.11395920486671, 26.186777477872241, 26.116445173118429, 26.117094822115771, 26.04955974855211] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 2 32 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.11395920486671, 26.186777477872241, 26.116445173118429, 26.117094822115771, 26.04955974855211] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 3 32 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.11395920486671, 26.186777477872241, 26.116445173118429, 26.117094822115771, 26.04955974855211] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 4 32 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.11395920486671, 26.186777477872241, 26.116445173118429, 26.117094822115771, 26.04955974855211] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 5 32 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.11395920486671, 26.186777477872241, 26.116445173118429, 26.117094822115771, 26.04955974855211] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 6 32 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.11395920486671, 26.186777477872241, 26.116445173118429, 26.117094822115771, 26.04955974855211] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 7 32 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.11395920486671, 26.186777477872241, 26.116445173118429, 26.117094822115771, 26.04955974855211] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 8 32 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.11395920486671, 26.186777477872241, 26.116445173118429, 26.117094822115771, 26.04955974855211] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 9 32 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//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'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.11395920486671, 26.186777477872241, 26.116445173118429, 26.117094822115771, 26.04955974855211] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.03system 1:08.95elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+160outputs (0major+1135minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/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= [-26.75568258 -26.96450076 -26.71375746 -26.71372141 -26.69267419] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.24581469477 /home/yinzping/dmft_w2k_full/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 --------- Averaging over the following self-energies ['sig.inp.34.1'] saverage.py -o sig.inp sig.inp.34.1 files to average over: ['sig.inp.34.1'] output: sig.inp s_oo= [26.11115496717024, 26.181255564811739, 26.113051048157612, 26.112911352792839, 26.048178965411811] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.11115496717024, 26.181255564811739, 26.113051048157612, 26.112911352792839, 26.048178965411811] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 0 33 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.11115496717024, 26.181255564811739, 26.113051048157612, 26.112911352792839, 26.048178965411811] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 1 33 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.11115496717024, 26.181255564811739, 26.113051048157612, 26.112911352792839, 26.048178965411811] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 2 33 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.11115496717024, 26.181255564811739, 26.113051048157612, 26.112911352792839, 26.048178965411811] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 3 33 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.11115496717024, 26.181255564811739, 26.113051048157612, 26.112911352792839, 26.048178965411811] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 4 33 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.11115496717024, 26.181255564811739, 26.113051048157612, 26.112911352792839, 26.048178965411811] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 5 33 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.11115496717024, 26.181255564811739, 26.113051048157612, 26.112911352792839, 26.048178965411811] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 6 33 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.11115496717024, 26.181255564811739, 26.113051048157612, 26.112911352792839, 26.048178965411811] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 7 33 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.11115496717024, 26.181255564811739, 26.113051048157612, 26.112911352792839, 26.048178965411811] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 8 33 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.11115496717024, 26.181255564811739, 26.113051048157612, 26.112911352792839, 26.048178965411811] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 9 33 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//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'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.11115496717024, 26.181255564811739, 26.113051048157612, 26.112911352792839, 26.048178965411811] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.00user 0.02system 1:09.08elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+168outputs (0major+1135minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/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= [-26.75151136 -26.95729984 -26.70871846 -26.70868238 -26.68596561] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.24269782434 /home/yinzping/dmft_w2k_full/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 --------- Averaging over the following self-energies ['sig.inp.35.1'] saverage.py -o sig.inp sig.inp.35.1 files to average over: ['sig.inp.35.1'] output: sig.inp s_oo= [26.10507858688851, 26.175835266952539, 26.10785679469263, 26.109372237071071, 26.043285902505929] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.10507858688851, 26.175835266952539, 26.10785679469263, 26.109372237071071, 26.043285902505929] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 0 34 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.10507858688851, 26.175835266952539, 26.10785679469263, 26.109372237071071, 26.043285902505929] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 1 34 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.10507858688851, 26.175835266952539, 26.10785679469263, 26.109372237071071, 26.043285902505929] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 2 34 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.10507858688851, 26.175835266952539, 26.10785679469263, 26.109372237071071, 26.043285902505929] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 3 34 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.10507858688851, 26.175835266952539, 26.10785679469263, 26.109372237071071, 26.043285902505929] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 4 34 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.10507858688851, 26.175835266952539, 26.10785679469263, 26.109372237071071, 26.043285902505929] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 5 34 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.10507858688851, 26.175835266952539, 26.10785679469263, 26.109372237071071, 26.043285902505929] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 6 34 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.10507858688851, 26.175835266952539, 26.10785679469263, 26.109372237071071, 26.043285902505929] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 7 34 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.10507858688851, 26.175835266952539, 26.10785679469263, 26.109372237071071, 26.043285902505929] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 8 34 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.10507858688851, 26.175835266952539, 26.10785679469263, 26.109372237071071, 26.043285902505929] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 9 34 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//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'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.10507858688851, 26.175835266952539, 26.10785679469263, 26.109372237071071, 26.043285902505929] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.02user 0.02system 1:07.51elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+160outputs (0major+1136minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/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= [-26.75077132 -26.95822118 -26.708485 -26.70844909 -26.68675823] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.24663520374 /home/yinzping/dmft_w2k_full/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 --------- Averaging over the following self-energies ['sig.inp.36.1'] saverage.py -o sig.inp sig.inp.36.1 files to average over: ['sig.inp.36.1'] output: sig.inp s_oo= [26.1027225056989, 26.173419845757682, 26.106599163331111, 26.107107646370402, 26.041452507557501] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.1027225056989, 26.173419845757682, 26.106599163331111, 26.107107646370402, 26.041452507557501] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 0 35 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.1027225056989, 26.173419845757682, 26.106599163331111, 26.107107646370402, 26.041452507557501] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 1 35 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.1027225056989, 26.173419845757682, 26.106599163331111, 26.107107646370402, 26.041452507557501] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 2 35 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.1027225056989, 26.173419845757682, 26.106599163331111, 26.107107646370402, 26.041452507557501] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 3 35 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.1027225056989, 26.173419845757682, 26.106599163331111, 26.107107646370402, 26.041452507557501] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 4 35 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.1027225056989, 26.173419845757682, 26.106599163331111, 26.107107646370402, 26.041452507557501] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 5 35 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.1027225056989, 26.173419845757682, 26.106599163331111, 26.107107646370402, 26.041452507557501] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 6 35 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.1027225056989, 26.173419845757682, 26.106599163331111, 26.107107646370402, 26.041452507557501] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 7 35 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.1027225056989, 26.173419845757682, 26.106599163331111, 26.107107646370402, 26.041452507557501] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 8 35 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.1027225056989, 26.173419845757682, 26.106599163331111, 26.107107646370402, 26.041452507557501] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 9 35 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//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'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.1027225056989, 26.173419845757682, 26.106599163331111, 26.107107646370402, 26.041452507557501] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -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 1:06.77elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+168outputs (0major+1135minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/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= [-26.75423771 -26.96023416 -26.71163279 -26.71159681 -26.68881385] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.24363337076 /home/yinzping/dmft_w2k_full/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 --------- Averaging over the following self-energies ['sig.inp.37.1'] saverage.py -o sig.inp sig.inp.37.1 files to average over: ['sig.inp.37.1'] output: sig.inp s_oo= [26.104334296541499, 26.174250024662278, 26.108067884117659, 26.109014315269569, 26.043858530264021] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.104334296541499, 26.174250024662278, 26.108067884117659, 26.109014315269569, 26.043858530264021] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 0 36 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.104334296541499, 26.174250024662278, 26.108067884117659, 26.109014315269569, 26.043858530264021] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 1 36 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.104334296541499, 26.174250024662278, 26.108067884117659, 26.109014315269569, 26.043858530264021] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 2 36 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.104334296541499, 26.174250024662278, 26.108067884117659, 26.109014315269569, 26.043858530264021] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 3 36 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.104334296541499, 26.174250024662278, 26.108067884117659, 26.109014315269569, 26.043858530264021] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 4 36 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.104334296541499, 26.174250024662278, 26.108067884117659, 26.109014315269569, 26.043858530264021] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 5 36 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.104334296541499, 26.174250024662278, 26.108067884117659, 26.109014315269569, 26.043858530264021] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 6 36 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.104334296541499, 26.174250024662278, 26.108067884117659, 26.109014315269569, 26.043858530264021] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 7 36 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.104334296541499, 26.174250024662278, 26.108067884117659, 26.109014315269569, 26.043858530264021] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 8 36 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.104334296541499, 26.174250024662278, 26.108067884117659, 26.109014315269569, 26.043858530264021] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 9 36 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//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'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.104334296541499, 26.174250024662278, 26.108067884117659, 26.109014315269569, 26.043858530264021] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.02system 1:07.27elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+160outputs (0major+1136minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/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= [-26.75797929 -26.96453448 -26.71551647 -26.71548048 -26.69331131] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.24490538594 /home/yinzping/dmft_w2k_full/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 --------- Averaging over the following self-energies ['sig.inp.38.1'] saverage.py -o sig.inp sig.inp.38.1 files to average over: ['sig.inp.38.1'] output: sig.inp s_oo= [26.108713663527599, 26.17944793987737, 26.112392022474211, 26.112103430558189, 26.046924305172912] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.108713663527599, 26.17944793987737, 26.112392022474211, 26.112103430558189, 26.046924305172912] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 0 37 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.108713663527599, 26.17944793987737, 26.112392022474211, 26.112103430558189, 26.046924305172912] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 1 37 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.108713663527599, 26.17944793987737, 26.112392022474211, 26.112103430558189, 26.046924305172912] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 2 37 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.108713663527599, 26.17944793987737, 26.112392022474211, 26.112103430558189, 26.046924305172912] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 3 37 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.108713663527599, 26.17944793987737, 26.112392022474211, 26.112103430558189, 26.046924305172912] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 4 37 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.108713663527599, 26.17944793987737, 26.112392022474211, 26.112103430558189, 26.046924305172912] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 5 37 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.108713663527599, 26.17944793987737, 26.112392022474211, 26.112103430558189, 26.046924305172912] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 6 37 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.108713663527599, 26.17944793987737, 26.112392022474211, 26.112103430558189, 26.046924305172912] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 7 37 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.108713663527599, 26.17944793987737, 26.112392022474211, 26.112103430558189, 26.046924305172912] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 8 37 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.108713663527599, 26.17944793987737, 26.112392022474211, 26.112103430558189, 26.046924305172912] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 9 37 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//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'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.108713663527599, 26.17944793987737, 26.112392022474211, 26.112103430558189, 26.046924305172912] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.03system 1:09.64elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+168outputs (0major+1137minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/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= [-26.75627568 -26.9626845 -26.71368339 -26.71364734 -26.69130935] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.24680086963 /home/yinzping/dmft_w2k_full/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 --------- Averaging over the following self-energies ['sig.inp.39.1'] saverage.py -o sig.inp sig.inp.39.1 files to average over: ['sig.inp.39.1'] output: sig.inp s_oo= [26.107291384401751, 26.17881565406233, 26.110699595481009, 26.111420326759539, 26.044825968801469] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.107291384401751, 26.17881565406233, 26.110699595481009, 26.111420326759539, 26.044825968801469] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 0 38 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.107291384401751, 26.17881565406233, 26.110699595481009, 26.111420326759539, 26.044825968801469] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 1 38 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.107291384401751, 26.17881565406233, 26.110699595481009, 26.111420326759539, 26.044825968801469] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 2 38 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.107291384401751, 26.17881565406233, 26.110699595481009, 26.111420326759539, 26.044825968801469] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 3 38 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.107291384401751, 26.17881565406233, 26.110699595481009, 26.111420326759539, 26.044825968801469] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 4 38 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.107291384401751, 26.17881565406233, 26.110699595481009, 26.111420326759539, 26.044825968801469] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 5 38 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.107291384401751, 26.17881565406233, 26.110699595481009, 26.111420326759539, 26.044825968801469] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 6 38 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.107291384401751, 26.17881565406233, 26.110699595481009, 26.111420326759539, 26.044825968801469] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 7 38 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.107291384401751, 26.17881565406233, 26.110699595481009, 26.111420326759539, 26.044825968801469] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 8 38 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.107291384401751, 26.17881565406233, 26.110699595481009, 26.111420326759539, 26.044825968801469] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 9 38 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//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'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.107291384401751, 26.17881565406233, 26.110699595481009, 26.111420326759539, 26.044825968801469] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.03system 1:11.81elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+168outputs (0major+1137minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=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= [-26.75614195 -26.96044621 -26.71300524 -26.71296925 -26.68911765] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.24308459845 /home/yinzping/dmft_w2k_full/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 --------- Averaging over the following self-energies ['sig.inp.40.1'] saverage.py -o sig.inp sig.inp.40.1 files to average over: ['sig.inp.40.1'] output: sig.inp s_oo= [26.107566134006561, 26.179159077488841, 26.111206931626711, 26.1123304475847, 26.045405244621168] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.107566134006561, 26.179159077488841, 26.111206931626711, 26.1123304475847, 26.045405244621168] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 0 39 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.107566134006561, 26.179159077488841, 26.111206931626711, 26.1123304475847, 26.045405244621168] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 1 39 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.107566134006561, 26.179159077488841, 26.111206931626711, 26.1123304475847, 26.045405244621168] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 2 39 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.107566134006561, 26.179159077488841, 26.111206931626711, 26.1123304475847, 26.045405244621168] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 3 39 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.107566134006561, 26.179159077488841, 26.111206931626711, 26.1123304475847, 26.045405244621168] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 4 39 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.107566134006561, 26.179159077488841, 26.111206931626711, 26.1123304475847, 26.045405244621168] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 5 39 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.107566134006561, 26.179159077488841, 26.111206931626711, 26.1123304475847, 26.045405244621168] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 6 39 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.107566134006561, 26.179159077488841, 26.111206931626711, 26.1123304475847, 26.045405244621168] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 7 39 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.107566134006561, 26.179159077488841, 26.111206931626711, 26.1123304475847, 26.045405244621168] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 8 39 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.107566134006561, 26.179159077488841, 26.111206931626711, 26.1123304475847, 26.045405244621168] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 9 39 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//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'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.107566134006561, 26.179159077488841, 26.111206931626711, 26.1123304475847, 26.045405244621168] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -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 1:07.77elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+160outputs (0major+1136minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/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= [-26.75346519 -26.96216378 -26.71152878 -26.71149281 -26.69072466] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.24735790032 /home/yinzping/dmft_w2k_full/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 --------- Averaging over the following self-energies ['sig.inp.41.1'] saverage.py -o sig.inp sig.inp.41.1 files to average over: ['sig.inp.41.1'] output: sig.inp s_oo= [26.106341609208261, 26.177540426008811, 26.11140919339757, 26.110985879660898, 26.045727201471848] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.106341609208261, 26.177540426008811, 26.11140919339757, 26.110985879660898, 26.045727201471848] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 0 40 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.106341609208261, 26.177540426008811, 26.11140919339757, 26.110985879660898, 26.045727201471848] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 1 40 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.106341609208261, 26.177540426008811, 26.11140919339757, 26.110985879660898, 26.045727201471848] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 2 40 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.106341609208261, 26.177540426008811, 26.11140919339757, 26.110985879660898, 26.045727201471848] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 3 40 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.106341609208261, 26.177540426008811, 26.11140919339757, 26.110985879660898, 26.045727201471848] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 4 40 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.106341609208261, 26.177540426008811, 26.11140919339757, 26.110985879660898, 26.045727201471848] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 5 40 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.106341609208261, 26.177540426008811, 26.11140919339757, 26.110985879660898, 26.045727201471848] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 6 40 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.106341609208261, 26.177540426008811, 26.11140919339757, 26.110985879660898, 26.045727201471848] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 7 40 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.106341609208261, 26.177540426008811, 26.11140919339757, 26.110985879660898, 26.045727201471848] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 8 40 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.106341609208261, 26.177540426008811, 26.11140919339757, 26.110985879660898, 26.045727201471848] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 9 40 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//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'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.106341609208261, 26.177540426008811, 26.11140919339757, 26.110985879660898, 26.045727201471848] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.02system 1:08.61elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+160outputs (0major+1137minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/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= [-26.75106005 -26.96131645 -26.70958327 -26.70954728 -26.68996512] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.24320325597 /home/yinzping/dmft_w2k_full/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 --------- Averaging over the following self-energies ['sig.inp.42.1'] saverage.py -o sig.inp sig.inp.42.1 files to average over: ['sig.inp.42.1'] output: sig.inp s_oo= [26.106025140069509, 26.176379002571199, 26.10736665363493, 26.108941883623501, 26.04343913343007] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.106025140069509, 26.176379002571199, 26.10736665363493, 26.108941883623501, 26.04343913343007] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 0 41 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.106025140069509, 26.176379002571199, 26.10736665363493, 26.108941883623501, 26.04343913343007] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 1 41 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.106025140069509, 26.176379002571199, 26.10736665363493, 26.108941883623501, 26.04343913343007] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 2 41 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.106025140069509, 26.176379002571199, 26.10736665363493, 26.108941883623501, 26.04343913343007] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 3 41 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.106025140069509, 26.176379002571199, 26.10736665363493, 26.108941883623501, 26.04343913343007] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 4 41 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.106025140069509, 26.176379002571199, 26.10736665363493, 26.108941883623501, 26.04343913343007] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 5 41 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.106025140069509, 26.176379002571199, 26.10736665363493, 26.108941883623501, 26.04343913343007] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 6 41 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.106025140069509, 26.176379002571199, 26.10736665363493, 26.108941883623501, 26.04343913343007] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 7 41 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.106025140069509, 26.176379002571199, 26.10736665363493, 26.108941883623501, 26.04343913343007] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 8 41 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.106025140069509, 26.176379002571199, 26.10736665363493, 26.108941883623501, 26.04343913343007] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 9 41 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//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'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.106025140069509, 26.176379002571199, 26.10736665363493, 26.108941883623501, 26.04343913343007] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.02user 0.02system 1:07.93elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+168outputs (0major+1137minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/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= [-26.75080391 -26.95841408 -26.70855137 -26.70851547 -26.68706872] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.23839087748 /home/yinzping/dmft_w2k_full/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 --------- Averaging over the following self-energies ['sig.inp.43.1'] saverage.py -o sig.inp sig.inp.43.1 files to average over: ['sig.inp.43.1'] output: sig.inp s_oo= [26.104825705070191, 26.17750627092542, 26.107581346700979, 26.1090878542147, 26.04155398710018] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.104825705070191, 26.17750627092542, 26.107581346700979, 26.1090878542147, 26.04155398710018] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 0 42 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.104825705070191, 26.17750627092542, 26.107581346700979, 26.1090878542147, 26.04155398710018] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 1 42 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.104825705070191, 26.17750627092542, 26.107581346700979, 26.1090878542147, 26.04155398710018] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 2 42 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.104825705070191, 26.17750627092542, 26.107581346700979, 26.1090878542147, 26.04155398710018] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 3 42 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.104825705070191, 26.17750627092542, 26.107581346700979, 26.1090878542147, 26.04155398710018] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 4 42 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.104825705070191, 26.17750627092542, 26.107581346700979, 26.1090878542147, 26.04155398710018] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 5 42 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.104825705070191, 26.17750627092542, 26.107581346700979, 26.1090878542147, 26.04155398710018] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 6 42 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.104825705070191, 26.17750627092542, 26.107581346700979, 26.1090878542147, 26.04155398710018] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 7 42 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.104825705070191, 26.17750627092542, 26.107581346700979, 26.1090878542147, 26.04155398710018] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 8 42 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.104825705070191, 26.17750627092542, 26.107581346700979, 26.1090878542147, 26.04155398710018] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 9 42 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//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'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.104825705070191, 26.17750627092542, 26.107581346700979, 26.1090878542147, 26.04155398710018] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.02user 0.03system 1:11.84elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+168outputs (0major+1137minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=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= [-26.74899002 -26.95684162 -26.70678584 -26.70674996 -26.68538161] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.24148974503 /home/yinzping/dmft_w2k_full/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 --------- Averaging over the following self-energies ['sig.inp.44.1'] saverage.py -o sig.inp sig.inp.44.1 files to average over: ['sig.inp.44.1'] output: sig.inp s_oo= [26.10584672342285, 26.17588129546829, 26.105835081979151, 26.106114614099191, 26.041607022801578] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.10584672342285, 26.17588129546829, 26.105835081979151, 26.106114614099191, 26.041607022801578] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 0 43 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.10584672342285, 26.17588129546829, 26.105835081979151, 26.106114614099191, 26.041607022801578] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 1 43 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.10584672342285, 26.17588129546829, 26.105835081979151, 26.106114614099191, 26.041607022801578] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 2 43 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.10584672342285, 26.17588129546829, 26.105835081979151, 26.106114614099191, 26.041607022801578] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 3 43 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.10584672342285, 26.17588129546829, 26.105835081979151, 26.106114614099191, 26.041607022801578] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 4 43 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.10584672342285, 26.17588129546829, 26.105835081979151, 26.106114614099191, 26.041607022801578] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 5 43 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.10584672342285, 26.17588129546829, 26.105835081979151, 26.106114614099191, 26.041607022801578] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 6 43 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.10584672342285, 26.17588129546829, 26.105835081979151, 26.106114614099191, 26.041607022801578] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 7 43 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.10584672342285, 26.17588129546829, 26.105835081979151, 26.106114614099191, 26.041607022801578] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 8 43 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.10584672342285, 26.17588129546829, 26.105835081979151, 26.106114614099191, 26.041607022801578] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 9 43 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//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'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.10584672342285, 26.17588129546829, 26.105835081979151, 26.106114614099191, 26.041607022801578] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.03system 1:07.12elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+160outputs (0major+1136minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/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= [-26.74895141 -26.95473371 -26.70622907 -26.70619318 -26.68347406] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.24385261634 /home/yinzping/dmft_w2k_full/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 --------- Averaging over the following self-energies ['sig.inp.45.1'] saverage.py -o sig.inp sig.inp.45.1 files to average over: ['sig.inp.45.1'] output: sig.inp s_oo= [26.100519668623331, 26.170642546358909, 26.10456325241304, 26.10388328146264, 26.03924348439439] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.100519668623331, 26.170642546358909, 26.10456325241304, 26.10388328146264, 26.03924348439439] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 0 44 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.100519668623331, 26.170642546358909, 26.10456325241304, 26.10388328146264, 26.03924348439439] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 1 44 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.100519668623331, 26.170642546358909, 26.10456325241304, 26.10388328146264, 26.03924348439439] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 2 44 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.100519668623331, 26.170642546358909, 26.10456325241304, 26.10388328146264, 26.03924348439439] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 3 44 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.100519668623331, 26.170642546358909, 26.10456325241304, 26.10388328146264, 26.03924348439439] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 4 44 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.100519668623331, 26.170642546358909, 26.10456325241304, 26.10388328146264, 26.03924348439439] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 5 44 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.100519668623331, 26.170642546358909, 26.10456325241304, 26.10388328146264, 26.03924348439439] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 6 44 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.100519668623331, 26.170642546358909, 26.10456325241304, 26.10388328146264, 26.03924348439439] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 7 44 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.100519668623331, 26.170642546358909, 26.10456325241304, 26.10388328146264, 26.03924348439439] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 8 44 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.100519668623331, 26.170642546358909, 26.10456325241304, 26.10388328146264, 26.03924348439439] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 9 44 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//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'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.100519668623331, 26.170642546358909, 26.10456325241304, 26.10388328146264, 26.03924348439439] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.03system 1:07.77elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+168outputs (0major+1137minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/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= [-26.75647736 -26.96251214 -26.71377591 -26.71373992 -26.69104767] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.24241420979 /home/yinzping/dmft_w2k_full/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 --------- Averaging over the following self-energies ['sig.inp.46.1'] saverage.py -o sig.inp sig.inp.46.1 files to average over: ['sig.inp.46.1'] output: sig.inp s_oo= [26.106133593466669, 26.177004676160369, 26.10939190071576, 26.108566957245539, 26.043546951246309] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.106133593466669, 26.177004676160369, 26.10939190071576, 26.108566957245539, 26.043546951246309] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 0 45 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.106133593466669, 26.177004676160369, 26.10939190071576, 26.108566957245539, 26.043546951246309] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 1 45 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.106133593466669, 26.177004676160369, 26.10939190071576, 26.108566957245539, 26.043546951246309] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 2 45 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.106133593466669, 26.177004676160369, 26.10939190071576, 26.108566957245539, 26.043546951246309] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 3 45 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.106133593466669, 26.177004676160369, 26.10939190071576, 26.108566957245539, 26.043546951246309] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 4 45 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.106133593466669, 26.177004676160369, 26.10939190071576, 26.108566957245539, 26.043546951246309] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 5 45 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.106133593466669, 26.177004676160369, 26.10939190071576, 26.108566957245539, 26.043546951246309] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 6 45 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.106133593466669, 26.177004676160369, 26.10939190071576, 26.108566957245539, 26.043546951246309] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 7 45 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.106133593466669, 26.177004676160369, 26.10939190071576, 26.108566957245539, 26.043546951246309] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 8 45 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.106133593466669, 26.177004676160369, 26.10939190071576, 26.108566957245539, 26.043546951246309] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 9 45 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//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'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.106133593466669, 26.177004676160369, 26.10939190071576, 26.108566957245539, 26.043546951246309] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.02user 0.03system 1:07.21elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+168outputs (0major+1136minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/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= [-26.75537945 -26.96134456 -26.71264927 -26.71261326 -26.6901597 ] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.24412179991 /home/yinzping/dmft_w2k_full/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 --------- Averaging over the following self-energies ['sig.inp.47.1'] saverage.py -o sig.inp sig.inp.47.1 files to average over: ['sig.inp.47.1'] output: sig.inp s_oo= [26.107754905752689, 26.17732219400386, 26.107922994748129, 26.109861965130172, 26.04469535557547] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.107754905752689, 26.17732219400386, 26.107922994748129, 26.109861965130172, 26.04469535557547] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 0 46 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.107754905752689, 26.17732219400386, 26.107922994748129, 26.109861965130172, 26.04469535557547] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 1 46 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.107754905752689, 26.17732219400386, 26.107922994748129, 26.109861965130172, 26.04469535557547] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 2 46 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.107754905752689, 26.17732219400386, 26.107922994748129, 26.109861965130172, 26.04469535557547] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 3 46 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.107754905752689, 26.17732219400386, 26.107922994748129, 26.109861965130172, 26.04469535557547] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 4 46 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.107754905752689, 26.17732219400386, 26.107922994748129, 26.109861965130172, 26.04469535557547] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 5 46 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.107754905752689, 26.17732219400386, 26.107922994748129, 26.109861965130172, 26.04469535557547] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 6 46 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.107754905752689, 26.17732219400386, 26.107922994748129, 26.109861965130172, 26.04469535557547] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 7 46 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.107754905752689, 26.17732219400386, 26.107922994748129, 26.109861965130172, 26.04469535557547] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 8 46 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.107754905752689, 26.17732219400386, 26.107922994748129, 26.109861965130172, 26.04469535557547] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 9 46 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//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'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.107754905752689, 26.17732219400386, 26.107922994748129, 26.109861965130172, 26.04469535557547] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.02system 1:10.01elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+168outputs (0major+1136minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/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= [-26.75682492 -26.96253223 -26.71391487 -26.71387889 -26.69099917] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.24360695244 /home/yinzping/dmft_w2k_full/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 --------- Averaging over the following self-energies ['sig.inp.48.1'] saverage.py -o sig.inp sig.inp.48.1 files to average over: ['sig.inp.48.1'] output: sig.inp s_oo= [26.110474833080271, 26.18139862142716, 26.112853268226971, 26.113326625744619, 26.047747123069559] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.110474833080271, 26.18139862142716, 26.112853268226971, 26.113326625744619, 26.047747123069559] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 0 47 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.110474833080271, 26.18139862142716, 26.112853268226971, 26.113326625744619, 26.047747123069559] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 1 47 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.110474833080271, 26.18139862142716, 26.112853268226971, 26.113326625744619, 26.047747123069559] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 2 47 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.110474833080271, 26.18139862142716, 26.112853268226971, 26.113326625744619, 26.047747123069559] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 3 47 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.110474833080271, 26.18139862142716, 26.112853268226971, 26.113326625744619, 26.047747123069559] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 4 47 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.110474833080271, 26.18139862142716, 26.112853268226971, 26.113326625744619, 26.047747123069559] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 5 47 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.110474833080271, 26.18139862142716, 26.112853268226971, 26.113326625744619, 26.047747123069559] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 6 47 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.110474833080271, 26.18139862142716, 26.112853268226971, 26.113326625744619, 26.047747123069559] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 7 47 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.110474833080271, 26.18139862142716, 26.112853268226971, 26.113326625744619, 26.047747123069559] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 8 47 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.110474833080271, 26.18139862142716, 26.112853268226971, 26.113326625744619, 26.047747123069559] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 9 47 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//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'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.110474833080271, 26.18139862142716, 26.112853268226971, 26.113326625744619, 26.047747123069559] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.03system 1:08.25elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+168outputs (0major+1136minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/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= [-26.75427394 -26.96090571 -26.71174225 -26.71170625 -26.68949348] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.24432192163 /home/yinzping/dmft_w2k_full/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 --------- Averaging over the following self-energies ['sig.inp.49.1'] saverage.py -o sig.inp sig.inp.49.1 files to average over: ['sig.inp.49.1'] output: sig.inp s_oo= [26.109119944995498, 26.18007264979741, 26.109204780484021, 26.109998888907349, 26.044085656044231] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.109119944995498, 26.18007264979741, 26.109204780484021, 26.109998888907349, 26.044085656044231] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 0 48 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.109119944995498, 26.18007264979741, 26.109204780484021, 26.109998888907349, 26.044085656044231] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 1 48 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.109119944995498, 26.18007264979741, 26.109204780484021, 26.109998888907349, 26.044085656044231] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 2 48 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.109119944995498, 26.18007264979741, 26.109204780484021, 26.109998888907349, 26.044085656044231] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 3 48 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.109119944995498, 26.18007264979741, 26.109204780484021, 26.109998888907349, 26.044085656044231] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 4 48 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.109119944995498, 26.18007264979741, 26.109204780484021, 26.109998888907349, 26.044085656044231] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 5 48 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.109119944995498, 26.18007264979741, 26.109204780484021, 26.109998888907349, 26.044085656044231] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 6 48 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.109119944995498, 26.18007264979741, 26.109204780484021, 26.109998888907349, 26.044085656044231] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 7 48 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.109119944995498, 26.18007264979741, 26.109204780484021, 26.109998888907349, 26.044085656044231] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 8 48 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.109119944995498, 26.18007264979741, 26.109204780484021, 26.109998888907349, 26.044085656044231] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 9 48 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//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'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.109119944995498, 26.18007264979741, 26.109204780484021, 26.109998888907349, 26.044085656044231] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.02system 1:06.71elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+160outputs (0major+1136minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/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= [-26.75612742 -26.96048264 -26.71295506 -26.71291908 -26.68901388] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.24711788301 /home/yinzping/dmft_w2k_full/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 --------- Averaging over the following self-energies ['sig.inp.50.1'] saverage.py -o sig.inp sig.inp.50.1 files to average over: ['sig.inp.50.1'] output: sig.inp s_oo= [26.110073205585, 26.181711963968649, 26.1134524138728, 26.113027132090512, 26.046750069906881] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.110073205585, 26.181711963968649, 26.1134524138728, 26.113027132090512, 26.046750069906881] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 0 49 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.110073205585, 26.181711963968649, 26.1134524138728, 26.113027132090512, 26.046750069906881] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 1 49 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.110073205585, 26.181711963968649, 26.1134524138728, 26.113027132090512, 26.046750069906881] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 2 49 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.110073205585, 26.181711963968649, 26.1134524138728, 26.113027132090512, 26.046750069906881] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 3 49 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.110073205585, 26.181711963968649, 26.1134524138728, 26.113027132090512, 26.046750069906881] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 4 49 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.110073205585, 26.181711963968649, 26.1134524138728, 26.113027132090512, 26.046750069906881] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 5 49 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.110073205585, 26.181711963968649, 26.1134524138728, 26.113027132090512, 26.046750069906881] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 6 49 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.110073205585, 26.181711963968649, 26.1134524138728, 26.113027132090512, 26.046750069906881] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 7 49 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.110073205585, 26.181711963968649, 26.1134524138728, 26.113027132090512, 26.046750069906881] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 8 49 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=LaFePO, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.110073205585, 26.181711963968649, 26.1134524138728, 26.113027132090512, 26.046750069906881] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/17256.1.wp10/machines -port 22256 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f LaFePO lcore mixer: /home/yinzping/wien_111//x -f LaFePO mixer ------- LDA(charge) step 9 49 done --------- lapw0: /home/yinzping/wien_111//x -f LaFePO lapw0 lapw1: /home/yinzping/wien_111//x -f LaFePO lapw1