********------ parameter change ------*********** ntail = 300 ********------ parameter change ------*********** finish = 20 ********------ parameter change ------*********** solver = CTQMC ********------ parameter change ------*********** cc = 0.0005 ********------ parameter change ------*********** ec = 0.0005 ********------ parameter change ------*********** wbroad = 0.01 ********------ parameter change ------*********** kbroad = 0.05 ********------ parameter change ------*********** iparams0 = {'Nmax': [1000, '# Maximum perturbation order allowed'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'exe': ['ctqmc', '# Name of the executable'], 'tsample': [100, '# How often to record measurements'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'BathProbability': ['1 1', '# What is probability to create a kink in each bath'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'Ncout': [100000, '# How often to print out info'], 'J': [0.59999999999999998, '# J'], 'M': [10000000.0, '# Total number of Monte Carlo steps'], 'nc': [[0, 1, 2, 3, 4], '# Impurity occupancies taken into account'], 'atom_Nmax': [41, '# Maximun atomic states kept in the cix file'], 'beta': [100, '# Inverse temperature'], 'U': [8.0, '# Coulomb repulsion (F0)'], 'nf0': [2.0, '# nominal valence of the ion'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed'], 'LazyTrace': [1, '# Speeds up the calculation'], 'aom': [5, '# Number of frequency points used to determin the value of sigma at nom'], 'sderiv': [0.002, '# Maximum derivative mismatch accepted for tail concatenation']} ********------ parameter change ------*********** fh_info = ********------ parameter change ------*********** recomputeEF = 0 ********------ parameter change ------*********** max_lda_iterations = 10 ***** Reading Structure file ***** Number of sorts, nat= 2 unit vectors (a,b,c) are 10.340585 10.340585 10.340585 angles betwen unit vectors are [ 90. 90. 90.] ---- over all types and atoms ---- ---------- atom type 0 ------------ iatnr= 1 Position inside the unit cell, pos= [0.0, 0.0, 0.0] Number of atoms of this type, mult= 1 Symmetry of the atom, isplit= 2 --------- Information about the current type ------------- aname= U Znuc= 92.0 Rmt= 2.36 RotLoc= [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] ----------------------------------------------------------- ---------- atom type 1 ------------ iatnr= 2 Position inside the unit cell, pos= [0.25, 0.25, 0.25] Number of atoms of this type, mult= 2 Symmetry of the atom, isplit= 2 *** Equivalent atoms *** iatnr= 2 pos= [0.75, 0.75, 0.75] --------- Information about the current type ------------- aname= O Znuc= 8.0 Rmt= 2.09 RotLoc= [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] ----------------------------------------------------------- Z= [92.0, 8.0, 8.0] Znucs= {1: 92} iSiginds= {0: [[1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 3, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 0, 3, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 0, 0, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 0, 0, 0, 0, 4, 0, 0, 0, 0, 0, 0, 0], [0, 0, 0, 0, 0, 0, 0, 5, 0, 0, 0, 0, 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 6, 0, 0, 0, 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 7, 0, 0, 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 7, 0, 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 6, 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 5, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 4]]} Impurity-lattice connection: icols_ind= {0: [1]} --------- Preparing GF calculation --------- /home/haule/dmft_w2k/bin/x_dmft.py -d -p dmft0 >> dmft0_info.out 2>&1 --------- Preparing GF calculation --------- /home/haule/dmft_w2k/bin/x_dmft.py -d -p dmft1 >> dmft1_info.out 2>&1 --------- Preparing CHR calculation --------- /home/haule/dmft_w2k/bin/x_dmft.py -d -m 0 -x 1.0 -w 1.0 -p dmft2 >> ksum_info.out 2>&1 lapw0: /home/haule/wien_mpi_09/x -p -f UO2 lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO2 lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO2 lapwso lapwso_1.def lapwso_2.def lapwso_3.def lapwso_4.def lapwso_5.def lapwso_6.def lapwso_7.def lapwso_8.def lapwso_9.def lapwso_10.def lapwso_11.def lapwso_12.def lapwso_13.def lapwso_14.def lapwso_15.def lapwso_16.def lapwso_17.def lapwso_18.def lapwso_19.def lapwso_20.def lapwso_21.def lapwso_22.def lapwso_23.def lapwso_24.def lapwso_25.def lapwso_26.def lapwso_27.def lapwso_28.def lapwso_29.def lapwso_30.def lapwso_31.def lapwso_32.def lapwso_33.def lapwso_34.def lapwso_35.def lapwso_36.def lapwso_37.def lapwso_38.def lapwso_39.def lapwso_40.def lapwso_41.def lapwso_42.def lapwso_43.def lapwso_44.def lapwso_45.def lapwso_46.def lapwso_47.def lapwso_48.def lapwso_49.def lapwso_50.def lapwso_51.def lapwso_52.def lapwso_53.def lapwso_54.def lapwso_55.def lapwso_56.def lapwso_57.def lapwso_58.def lapwso_59.def lapwso_60.def lapwso_61.def lapwso_62.def lapwso_63.def lapwso_64.def lapwso_65.def lapwso_66.def lapwso_67.def lapwso_68.def lapwso_69.def lapwso_70.def lapwso_71.def lapwso_72.def ********------ parameter change ------*********** iparams0 = {'Nmax': [1000, '# Maximum perturbation order allowed'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'exe': ['ctqmc', '# Name of the executable'], 'tsample': [100, '# How often to record measurements'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'BathProbability': ['1 1', '# What is probability to create a kink in each bath'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'Ncout': [100000, '# How often to print out info'], 'J': [0.59999999999999998, '# J'], 'M': [10000000.0, '# Total number of Monte Carlo steps'], 'nc': [[0, 1, 2, 3, 4], '# Impurity occupancies taken into account'], 'atom_Nmax': [41, '# Maximun atomic states kept in the cix file'], 'beta': [100, '# Inverse temperature'], 'U': [8.0, '# Coulomb repulsion (F0)'], 'nf0': [2.0, '# nominal valence of the ion'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed'], 'LazyTrace': [1, '# Speeds up the calculation'], 'aom': [5, '# Number of frequency points used to determin the value of sigma at nom'], 'sderiv': [0.002, '# Maximum derivative mismatch accepted for tail concatenation']} /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] Running ---- ksum ----- /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft dmft1.def >> dmft1_info.out 0.00user 0.01system 0:13.72elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+352outputs (0major+1901minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 1.0 case=UO2, indlt=UO2.dlt?, outdlt=imp.?/Delta.imp, inE=UO2.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5, 6, 7]} cols= {1: [1, 2, 3, 4, 5, 6, 7]} allcols= [1 2 3 4 5 6 7] noccur= [1 1 1 1 1 1 1] icix=1 reading from: UO2.dlt1 cols= [1, 2, 3, 4, 5, 6, 7] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5, 6, 7] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-11.77603003 -11.71100383 -11.82905664 -10.9242077 -10.7838528 -10.91922345 -10.95280673] Edc= [ 11.7 11.7 11.7 11.7 11.7 11.7 11.7] ncorr= 2.14671104323 /home/haule/dmft_w2k/bin/sgather.py case=UO2, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5, 6, 7]} cols= {1: [1, 2, 3, 4, 5, 6, 7]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5, 6, 7] ------- 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= [13.277256375252181, 15.681697943766929, 13.176933736626969, 16.79926628990297, 16.51963778280335, 16.568129418302782, 16.639036784490571] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.277256375252181, 15.681697943766929, 13.176933736626969, 16.79926628990297, 16.51963778280335, 16.568129418302782, 16.639036784490571] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO2 lcore mixer: /home/haule/wien_mpi_09/x -f UO2 mixer ------- LDA(charge) step 0 0 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO2 lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO2 lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO2 lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.277256375252181, 15.681697943766929, 13.176933736626969, 16.79926628990297, 16.51963778280335, 16.568129418302782, 16.639036784490571] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO2 lcore mixer: /home/haule/wien_mpi_09/x -f UO2 mixer ------- LDA(charge) step 1 0 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO2 lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO2 lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO2 lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.277256375252181, 15.681697943766929, 13.176933736626969, 16.79926628990297, 16.51963778280335, 16.568129418302782, 16.639036784490571] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO2 lcore mixer: /home/haule/wien_mpi_09/x -f UO2 mixer ------- LDA(charge) step 2 0 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO2 lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO2 lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO2 lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.277256375252181, 15.681697943766929, 13.176933736626969, 16.79926628990297, 16.51963778280335, 16.568129418302782, 16.639036784490571] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO2 lcore mixer: /home/haule/wien_mpi_09/x -f UO2 mixer ------- LDA(charge) step 3 0 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO2 lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO2 lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO2 lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.277256375252181, 15.681697943766929, 13.176933736626969, 16.79926628990297, 16.51963778280335, 16.568129418302782, 16.639036784490571] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO2 lcore mixer: /home/haule/wien_mpi_09/x -f UO2 mixer ------- LDA(charge) step 4 0 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO2 lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO2 lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO2 lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.277256375252181, 15.681697943766929, 13.176933736626969, 16.79926628990297, 16.51963778280335, 16.568129418302782, 16.639036784490571] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO2 lcore mixer: /home/haule/wien_mpi_09/x -f UO2 mixer ------- LDA(charge) step 5 0 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO2 lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO2 lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO2 lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.277256375252181, 15.681697943766929, 13.176933736626969, 16.79926628990297, 16.51963778280335, 16.568129418302782, 16.639036784490571] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO2 lcore mixer: /home/haule/wien_mpi_09/x -f UO2 mixer ------- LDA(charge) step 6 0 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO2 lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO2 lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO2 lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.277256375252181, 15.681697943766929, 13.176933736626969, 16.79926628990297, 16.51963778280335, 16.568129418302782, 16.639036784490571] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO2 lcore mixer: /home/haule/wien_mpi_09/x -f UO2 mixer ------- LDA(charge) step 7 0 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO2 lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO2 lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO2 lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.277256375252181, 15.681697943766929, 13.176933736626969, 16.79926628990297, 16.51963778280335, 16.568129418302782, 16.639036784490571] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO2 lcore mixer: /home/haule/wien_mpi_09/x -f UO2 mixer ------- LDA(charge) step 8 0 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO2 lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO2 lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO2 lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.277256375252181, 15.681697943766929, 13.176933736626969, 16.79926628990297, 16.51963778280335, 16.568129418302782, 16.639036784490571] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO2 lcore mixer: /home/haule/wien_mpi_09/x -f UO2 mixer ------- LDA(charge) step 9 0 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO2 lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO2 lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO2 lapwso ********------ parameter change ------*********** iparams0 = {'Nmax': [1000, '# Maximum perturbation order allowed'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'exe': ['ctqmc', '# Name of the executable'], 'tsample': [100, '# How often to record measurements'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'BathProbability': ['1 1', '# What is probability to create a kink in each bath'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'Ncout': [100000, '# How often to print out info'], 'J': [0.59999999999999998, '# J'], 'M': [10000000.0, '# Total number of Monte Carlo steps'], 'nc': [[0, 1, 2, 3, 4], '# Impurity occupancies taken into account'], 'atom_Nmax': [41, '# Maximun atomic states kept in the cix file'], 'beta': [100, '# Inverse temperature'], 'U': [8.0, '# Coulomb repulsion (F0)'], 'nf0': [2.0, '# nominal valence of the ion'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed'], 'LazyTrace': [1, '# Speeds up the calculation'], 'aom': [5, '# Number of frequency points used to determin the value of sigma at nom'], 'sderiv': [0.002, '# Maximum derivative mismatch accepted for tail concatenation']} /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.277256375252181, 15.681697943766929, 13.176933736626969, 16.79926628990297, 16.51963778280335, 16.568129418302782, 16.639036784490571] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] Running ---- ksum ----- /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft dmft1.def >> dmft1_info.out 0.00user 0.01system 0:20.17elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+448outputs (0major+1902minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 1.0 case=UO2, indlt=UO2.dlt?, outdlt=imp.?/Delta.imp, inE=UO2.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5, 6, 7]} cols= {1: [1, 2, 3, 4, 5, 6, 7]} allcols= [1 2 3 4 5 6 7] noccur= [1 1 1 1 1 1 1] icix=1 reading from: UO2.dlt1 cols= [1, 2, 3, 4, 5, 6, 7] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5, 6, 7] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-12.05121237 -11.97959893 -12.10580236 -11.20478873 -11.05347015 -11.19617991 -11.23161291] Edc= [ 11.7 11.7 11.7 11.7 11.7 11.7 11.7] ncorr= 2.17353908331 /home/haule/dmft_w2k/bin/sgather.py case=UO2, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5, 6, 7]} cols= {1: [1, 2, 3, 4, 5, 6, 7]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5, 6, 7] ------- 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= [13.4126191745278, 15.91212850829621, 13.318584415302359, 17.004461774992521, 16.71702464857588, 16.75877149611512, 16.832789689980149] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.4126191745278, 15.91212850829621, 13.318584415302359, 17.004461774992521, 16.71702464857588, 16.75877149611512, 16.832789689980149] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO2 lcore mixer: /home/haule/wien_mpi_09/x -f UO2 mixer ------- LDA(charge) step 0 1 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO2 lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO2 lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO2 lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.4126191745278, 15.91212850829621, 13.318584415302359, 17.004461774992521, 16.71702464857588, 16.75877149611512, 16.832789689980149] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO2 lcore mixer: /home/haule/wien_mpi_09/x -f UO2 mixer ------- LDA(charge) step 1 1 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO2 lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO2 lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO2 lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.4126191745278, 15.91212850829621, 13.318584415302359, 17.004461774992521, 16.71702464857588, 16.75877149611512, 16.832789689980149] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO2 lcore mixer: /home/haule/wien_mpi_09/x -f UO2 mixer ------- LDA(charge) step 2 1 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO2 lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO2 lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO2 lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.4126191745278, 15.91212850829621, 13.318584415302359, 17.004461774992521, 16.71702464857588, 16.75877149611512, 16.832789689980149] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO2 lcore mixer: /home/haule/wien_mpi_09/x -f UO2 mixer ------- LDA(charge) step 3 1 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO2 lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO2 lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO2 lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.4126191745278, 15.91212850829621, 13.318584415302359, 17.004461774992521, 16.71702464857588, 16.75877149611512, 16.832789689980149] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO2 lcore mixer: /home/haule/wien_mpi_09/x -f UO2 mixer ------- LDA(charge) step 4 1 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO2 lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO2 lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO2 lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.4126191745278, 15.91212850829621, 13.318584415302359, 17.004461774992521, 16.71702464857588, 16.75877149611512, 16.832789689980149] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO2 lcore mixer: /home/haule/wien_mpi_09/x -f UO2 mixer ------- LDA(charge) step 5 1 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO2 lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO2 lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO2 lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.4126191745278, 15.91212850829621, 13.318584415302359, 17.004461774992521, 16.71702464857588, 16.75877149611512, 16.832789689980149] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO2 lcore mixer: /home/haule/wien_mpi_09/x -f UO2 mixer ------- LDA(charge) step 6 1 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO2 lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO2 lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO2 lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.4126191745278, 15.91212850829621, 13.318584415302359, 17.004461774992521, 16.71702464857588, 16.75877149611512, 16.832789689980149] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO2 lcore mixer: /home/haule/wien_mpi_09/x -f UO2 mixer ------- LDA(charge) step 7 1 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO2 lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO2 lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO2 lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.4126191745278, 15.91212850829621, 13.318584415302359, 17.004461774992521, 16.71702464857588, 16.75877149611512, 16.832789689980149] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO2 lcore mixer: /home/haule/wien_mpi_09/x -f UO2 mixer ------- LDA(charge) step 8 1 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO2 lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO2 lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO2 lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.4126191745278, 15.91212850829621, 13.318584415302359, 17.004461774992521, 16.71702464857588, 16.75877149611512, 16.832789689980149] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO2 lcore mixer: /home/haule/wien_mpi_09/x -f UO2 mixer ------- LDA(charge) step 9 1 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO2 lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO2 lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO2 lapwso ********------ parameter change ------*********** iparams0 = {'Nmax': [1000, '# Maximum perturbation order allowed'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'exe': ['ctqmc', '# Name of the executable'], 'tsample': [100, '# How often to record measurements'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'BathProbability': ['1 1', '# What is probability to create a kink in each bath'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'Ncout': [100000, '# How often to print out info'], 'J': [0.59999999999999998, '# J'], 'M': [10000000.0, '# Total number of Monte Carlo steps'], 'nc': [[0, 1, 2, 3, 4], '# Impurity occupancies taken into account'], 'atom_Nmax': [41, '# Maximun atomic states kept in the cix file'], 'beta': [100, '# Inverse temperature'], 'U': [8.0, '# Coulomb repulsion (F0)'], 'nf0': [2.0, '# nominal valence of the ion'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed'], 'LazyTrace': [1, '# Speeds up the calculation'], 'aom': [5, '# Number of frequency points used to determin the value of sigma at nom'], 'sderiv': [0.002, '# Maximum derivative mismatch accepted for tail concatenation']} /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.4126191745278, 15.91212850829621, 13.318584415302359, 17.004461774992521, 16.71702464857588, 16.75877149611512, 16.832789689980149] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] Running ---- ksum ----- /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft dmft1.def >> dmft1_info.out 0.00user 0.01system 0:13.54elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+40outputs (0major+1899minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 1.0 case=UO2, indlt=UO2.dlt?, outdlt=imp.?/Delta.imp, inE=UO2.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5, 6, 7]} cols= {1: [1, 2, 3, 4, 5, 6, 7]} allcols= [1 2 3 4 5 6 7] noccur= [1 1 1 1 1 1 1] icix=1 reading from: UO2.dlt1 cols= [1, 2, 3, 4, 5, 6, 7] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5, 6, 7] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-12.15529903 -12.08459713 -12.20875787 -11.30393796 -11.15494398 -11.29548268 -11.3299939 ] Edc= [ 11.7 11.7 11.7 11.7 11.7 11.7 11.7] ncorr= 2.17953772714 /home/haule/dmft_w2k/bin/sgather.py case=UO2, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5, 6, 7]} cols= {1: [1, 2, 3, 4, 5, 6, 7]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5, 6, 7] ------- 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= [13.46084753683933, 15.952125975402531, 13.366325776071671, 17.050558477402181, 16.763679339180509, 16.8056596943666, 16.880001273412031] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.46084753683933, 15.952125975402531, 13.366325776071671, 17.050558477402181, 16.763679339180509, 16.8056596943666, 16.880001273412031] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO2 lcore mixer: /home/haule/wien_mpi_09/x -f UO2 mixer ------- LDA(charge) step 0 2 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO2 lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO2 lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO2 lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.46084753683933, 15.952125975402531, 13.366325776071671, 17.050558477402181, 16.763679339180509, 16.8056596943666, 16.880001273412031] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO2 lcore mixer: /home/haule/wien_mpi_09/x -f UO2 mixer ------- LDA(charge) step 1 2 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO2 lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO2 lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO2 lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.46084753683933, 15.952125975402531, 13.366325776071671, 17.050558477402181, 16.763679339180509, 16.8056596943666, 16.880001273412031] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO2 lcore mixer: /home/haule/wien_mpi_09/x -f UO2 mixer ------- LDA(charge) step 2 2 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO2 lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO2 lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO2 lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.46084753683933, 15.952125975402531, 13.366325776071671, 17.050558477402181, 16.763679339180509, 16.8056596943666, 16.880001273412031] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO2 lcore mixer: /home/haule/wien_mpi_09/x -f UO2 mixer ------- LDA(charge) step 3 2 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO2 lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO2 lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO2 lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.46084753683933, 15.952125975402531, 13.366325776071671, 17.050558477402181, 16.763679339180509, 16.8056596943666, 16.880001273412031] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO2 lcore mixer: /home/haule/wien_mpi_09/x -f UO2 mixer ------- LDA(charge) step 4 2 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO2 lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO2 lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO2 lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.46084753683933, 15.952125975402531, 13.366325776071671, 17.050558477402181, 16.763679339180509, 16.8056596943666, 16.880001273412031] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO2 lcore mixer: /home/haule/wien_mpi_09/x -f UO2 mixer ------- LDA(charge) step 5 2 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO2 lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO2 lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO2 lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.46084753683933, 15.952125975402531, 13.366325776071671, 17.050558477402181, 16.763679339180509, 16.8056596943666, 16.880001273412031] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO2 lcore mixer: /home/haule/wien_mpi_09/x -f UO2 mixer ------- LDA(charge) step 6 2 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO2 lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO2 lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO2 lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.46084753683933, 15.952125975402531, 13.366325776071671, 17.050558477402181, 16.763679339180509, 16.8056596943666, 16.880001273412031] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO2 lcore mixer: /home/haule/wien_mpi_09/x -f UO2 mixer ------- LDA(charge) step 7 2 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO2 lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO2 lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO2 lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.46084753683933, 15.952125975402531, 13.366325776071671, 17.050558477402181, 16.763679339180509, 16.8056596943666, 16.880001273412031] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO2 lcore mixer: /home/haule/wien_mpi_09/x -f UO2 mixer ------- LDA(charge) step 8 2 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO2 lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO2 lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO2 lapwso ********------ parameter change ------*********** iparams0 = {'Nmax': [1000, '# Maximum perturbation order allowed'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'exe': ['ctqmc', '# Name of the executable'], 'tsample': [100, '# How often to record measurements'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'BathProbability': ['1 1', '# What is probability to create a kink in each bath'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'Ncout': [100000, '# How often to print out info'], 'J': [0.59999999999999998, '# J'], 'M': [10000000.0, '# Total number of Monte Carlo steps'], 'nc': [[0, 1, 2, 3, 4], '# Impurity occupancies taken into account'], 'atom_Nmax': [41, '# Maximun atomic states kept in the cix file'], 'beta': [100, '# Inverse temperature'], 'U': [8.0, '# Coulomb repulsion (F0)'], 'nf0': [2.0, '# nominal valence of the ion'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed'], 'LazyTrace': [1, '# Speeds up the calculation'], 'aom': [5, '# Number of frequency points used to determin the value of sigma at nom'], 'sderiv': [0.002, '# Maximum derivative mismatch accepted for tail concatenation']} /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.46084753683933, 15.952125975402531, 13.366325776071671, 17.050558477402181, 16.763679339180509, 16.8056596943666, 16.880001273412031] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] Running ---- ksum ----- /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft dmft1.def >> dmft1_info.out 0.00user 0.01system 0:12.85elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+56outputs (0major+1901minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 1.0 case=UO2, indlt=UO2.dlt?, outdlt=imp.?/Delta.imp, inE=UO2.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5, 6, 7]} cols= {1: [1, 2, 3, 4, 5, 6, 7]} allcols= [1 2 3 4 5 6 7] noccur= [1 1 1 1 1 1 1] icix=1 reading from: UO2.dlt1 cols= [1, 2, 3, 4, 5, 6, 7] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5, 6, 7] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-12.16692007 -12.09642551 -12.22021409 -11.31431753 -11.1658508 -11.30581171 -11.3402038 ] Edc= [ 11.7 11.7 11.7 11.7 11.7 11.7 11.7] ncorr= 2.18347309299 /home/haule/dmft_w2k/bin/sgather.py case=UO2, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5, 6, 7]} cols= {1: [1, 2, 3, 4, 5, 6, 7]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5, 6, 7] ------- 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= [13.47133932183012, 15.96111890478876, 13.377185348134089, 17.060322435953569, 16.773251985595209, 16.815300689219011, 16.889706499437761] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.47133932183012, 15.96111890478876, 13.377185348134089, 17.060322435953569, 16.773251985595209, 16.815300689219011, 16.889706499437761] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO2 lcore mixer: /home/haule/wien_mpi_09/x -f UO2 mixer ------- LDA(charge) step 0 3 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO2 lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO2 lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO2 lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.47133932183012, 15.96111890478876, 13.377185348134089, 17.060322435953569, 16.773251985595209, 16.815300689219011, 16.889706499437761] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO2 lcore mixer: /home/haule/wien_mpi_09/x -f UO2 mixer ------- LDA(charge) step 1 3 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO2 lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO2 lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO2 lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.47133932183012, 15.96111890478876, 13.377185348134089, 17.060322435953569, 16.773251985595209, 16.815300689219011, 16.889706499437761] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO2 lcore mixer: /home/haule/wien_mpi_09/x -f UO2 mixer ------- LDA(charge) step 2 3 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO2 lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO2 lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO2 lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.47133932183012, 15.96111890478876, 13.377185348134089, 17.060322435953569, 16.773251985595209, 16.815300689219011, 16.889706499437761] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO2 lcore mixer: /home/haule/wien_mpi_09/x -f UO2 mixer ------- LDA(charge) step 3 3 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO2 lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO2 lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO2 lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.47133932183012, 15.96111890478876, 13.377185348134089, 17.060322435953569, 16.773251985595209, 16.815300689219011, 16.889706499437761] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO2 lcore mixer: /home/haule/wien_mpi_09/x -f UO2 mixer ------- LDA(charge) step 4 3 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO2 lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO2 lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO2 lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.47133932183012, 15.96111890478876, 13.377185348134089, 17.060322435953569, 16.773251985595209, 16.815300689219011, 16.889706499437761] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO2 lcore mixer: /home/haule/wien_mpi_09/x -f UO2 mixer ------- LDA(charge) step 5 3 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO2 lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO2 lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO2 lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.47133932183012, 15.96111890478876, 13.377185348134089, 17.060322435953569, 16.773251985595209, 16.815300689219011, 16.889706499437761] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO2 lcore mixer: /home/haule/wien_mpi_09/x -f UO2 mixer ------- LDA(charge) step 6 3 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO2 lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO2 lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO2 lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.47133932183012, 15.96111890478876, 13.377185348134089, 17.060322435953569, 16.773251985595209, 16.815300689219011, 16.889706499437761] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO2 lcore mixer: /home/haule/wien_mpi_09/x -f UO2 mixer ------- LDA(charge) step 7 3 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO2 lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO2 lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO2 lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.47133932183012, 15.96111890478876, 13.377185348134089, 17.060322435953569, 16.773251985595209, 16.815300689219011, 16.889706499437761] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO2 lcore mixer: /home/haule/wien_mpi_09/x -f UO2 mixer ------- LDA(charge) step 8 3 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO2 lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO2 lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO2 lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.47133932183012, 15.96111890478876, 13.377185348134089, 17.060322435953569, 16.773251985595209, 16.815300689219011, 16.889706499437761] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO2 lcore mixer: /home/haule/wien_mpi_09/x -f UO2 mixer ------- LDA(charge) step 9 3 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO2 lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO2 lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO2 lapwso ********------ parameter change ------*********** iparams0 = {'Nmax': [1000, '# Maximum perturbation order allowed'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'exe': ['ctqmc', '# Name of the executable'], 'tsample': [100, '# How often to record measurements'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'BathProbability': ['1 1', '# What is probability to create a kink in each bath'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'Ncout': [100000, '# How often to print out info'], 'J': [0.59999999999999998, '# J'], 'M': [10000000.0, '# Total number of Monte Carlo steps'], 'nc': [[0, 1, 2, 3, 4], '# Impurity occupancies taken into account'], 'atom_Nmax': [41, '# Maximun atomic states kept in the cix file'], 'beta': [100, '# Inverse temperature'], 'U': [8.0, '# Coulomb repulsion (F0)'], 'nf0': [2.0, '# nominal valence of the ion'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed'], 'LazyTrace': [1, '# Speeds up the calculation'], 'aom': [5, '# Number of frequency points used to determin the value of sigma at nom'], 'sderiv': [0.002, '# Maximum derivative mismatch accepted for tail concatenation']} /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.47133932183012, 15.96111890478876, 13.377185348134089, 17.060322435953569, 16.773251985595209, 16.815300689219011, 16.889706499437761] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] Running ---- ksum ----- /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft dmft1.def >> dmft1_info.out 0.00user 0.01system 0:12.86elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+88outputs (0major+1899minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 1.0 case=UO2, indlt=UO2.dlt?, outdlt=imp.?/Delta.imp, inE=UO2.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5, 6, 7]} cols= {1: [1, 2, 3, 4, 5, 6, 7]} allcols= [1 2 3 4 5 6 7] noccur= [1 1 1 1 1 1 1] icix=1 reading from: UO2.dlt1 cols= [1, 2, 3, 4, 5, 6, 7] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5, 6, 7] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-12.18262031 -12.11225532 -12.23580489 -11.32945765 -11.18141883 -11.32110911 -11.35535255] Edc= [ 11.7 11.7 11.7 11.7 11.7 11.7 11.7] ncorr= 2.18316052161 /home/haule/dmft_w2k/bin/sgather.py case=UO2, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5, 6, 7]} cols= {1: [1, 2, 3, 4, 5, 6, 7]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5, 6, 7] ------- 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= [13.479612477839019, 15.96771641469487, 13.385814661643449, 17.068502409805429, 16.78155202023828, 16.823628240687619, 16.898214762742558] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.479612477839019, 15.96771641469487, 13.385814661643449, 17.068502409805429, 16.78155202023828, 16.823628240687619, 16.898214762742558] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO2 lcore mixer: /home/haule/wien_mpi_09/x -f UO2 mixer ------- LDA(charge) step 0 4 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO2 lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO2 lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO2 lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.479612477839019, 15.96771641469487, 13.385814661643449, 17.068502409805429, 16.78155202023828, 16.823628240687619, 16.898214762742558] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO2 lcore mixer: /home/haule/wien_mpi_09/x -f UO2 mixer ------- LDA(charge) step 1 4 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO2 lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO2 lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO2 lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.479612477839019, 15.96771641469487, 13.385814661643449, 17.068502409805429, 16.78155202023828, 16.823628240687619, 16.898214762742558] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO2 lcore mixer: /home/haule/wien_mpi_09/x -f UO2 mixer ------- LDA(charge) step 2 4 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO2 lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO2 lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO2 lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.479612477839019, 15.96771641469487, 13.385814661643449, 17.068502409805429, 16.78155202023828, 16.823628240687619, 16.898214762742558] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO2 lcore mixer: /home/haule/wien_mpi_09/x -f UO2 mixer ------- LDA(charge) step 3 4 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO2 lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO2 lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO2 lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.479612477839019, 15.96771641469487, 13.385814661643449, 17.068502409805429, 16.78155202023828, 16.823628240687619, 16.898214762742558] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO2 lcore mixer: /home/haule/wien_mpi_09/x -f UO2 mixer ------- LDA(charge) step 4 4 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO2 lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO2 lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO2 lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.479612477839019, 15.96771641469487, 13.385814661643449, 17.068502409805429, 16.78155202023828, 16.823628240687619, 16.898214762742558] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO2 lcore mixer: /home/haule/wien_mpi_09/x -f UO2 mixer ------- LDA(charge) step 5 4 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO2 lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO2 lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO2 lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.479612477839019, 15.96771641469487, 13.385814661643449, 17.068502409805429, 16.78155202023828, 16.823628240687619, 16.898214762742558] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO2 lcore mixer: /home/haule/wien_mpi_09/x -f UO2 mixer ------- LDA(charge) step 6 4 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO2 lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO2 lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO2 lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.479612477839019, 15.96771641469487, 13.385814661643449, 17.068502409805429, 16.78155202023828, 16.823628240687619, 16.898214762742558] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO2 lcore mixer: /home/haule/wien_mpi_09/x -f UO2 mixer ------- LDA(charge) step 7 4 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO2 lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO2 lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO2 lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.479612477839019, 15.96771641469487, 13.385814661643449, 17.068502409805429, 16.78155202023828, 16.823628240687619, 16.898214762742558] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO2 lcore mixer: /home/haule/wien_mpi_09/x -f UO2 mixer ------- LDA(charge) step 8 4 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO2 lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO2 lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO2 lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.479612477839019, 15.96771641469487, 13.385814661643449, 17.068502409805429, 16.78155202023828, 16.823628240687619, 16.898214762742558] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO2 lcore mixer: /home/haule/wien_mpi_09/x -f UO2 mixer ------- LDA(charge) step 9 4 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO2 lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO2 lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO2 lapwso ********------ parameter change ------*********** iparams0 = {'Nmax': [1000, '# Maximum perturbation order allowed'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'exe': ['ctqmc', '# Name of the executable'], 'tsample': [100, '# How often to record measurements'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'BathProbability': ['1 1', '# What is probability to create a kink in each bath'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'Ncout': [100000, '# How often to print out info'], 'J': [0.59999999999999998, '# J'], 'M': [10000000.0, '# Total number of Monte Carlo steps'], 'nc': [[0, 1, 2, 3, 4], '# Impurity occupancies taken into account'], 'atom_Nmax': [41, '# Maximun atomic states kept in the cix file'], 'beta': [100, '# Inverse temperature'], 'U': [8.0, '# Coulomb repulsion (F0)'], 'nf0': [2.0, '# nominal valence of the ion'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed'], 'LazyTrace': [1, '# Speeds up the calculation'], 'aom': [5, '# Number of frequency points used to determin the value of sigma at nom'], 'sderiv': [0.002, '# Maximum derivative mismatch accepted for tail concatenation']} /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.479612477839019, 15.96771641469487, 13.385814661643449, 17.068502409805429, 16.78155202023828, 16.823628240687619, 16.898214762742558] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] Running ---- ksum ----- /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft dmft1.def >> dmft1_info.out 0.00user 0.01system 0:13.91elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+128outputs (0major+1900minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 1.0 case=UO2, indlt=UO2.dlt?, outdlt=imp.?/Delta.imp, inE=UO2.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5, 6, 7]} cols= {1: [1, 2, 3, 4, 5, 6, 7]} allcols= [1 2 3 4 5 6 7] noccur= [1 1 1 1 1 1 1] icix=1 reading from: UO2.dlt1 cols= [1, 2, 3, 4, 5, 6, 7] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5, 6, 7] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-12.19435497 -12.12370201 -12.24760052 -11.34062112 -11.19224034 -11.33181659 -11.36643426] Edc= [ 11.7 11.7 11.7 11.7 11.7 11.7 11.7] ncorr= 2.18411341145 /home/haule/dmft_w2k/bin/sgather.py case=UO2, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5, 6, 7]} cols= {1: [1, 2, 3, 4, 5, 6, 7]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5, 6, 7] ------- 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= [13.48670170320203, 15.97353030274637, 13.39298359869373, 17.075320054576789, 16.788340037365511, 16.830493878693819, 16.90507485751149] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.48670170320203, 15.97353030274637, 13.39298359869373, 17.075320054576789, 16.788340037365511, 16.830493878693819, 16.90507485751149] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO2 lcore mixer: /home/haule/wien_mpi_09/x -f UO2 mixer ------- LDA(charge) step 0 5 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO2 lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO2 lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO2 lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.48670170320203, 15.97353030274637, 13.39298359869373, 17.075320054576789, 16.788340037365511, 16.830493878693819, 16.90507485751149] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO2 lcore mixer: /home/haule/wien_mpi_09/x -f UO2 mixer ------- LDA(charge) step 1 5 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO2 lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO2 lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO2 lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.48670170320203, 15.97353030274637, 13.39298359869373, 17.075320054576789, 16.788340037365511, 16.830493878693819, 16.90507485751149] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO2 lcore mixer: /home/haule/wien_mpi_09/x -f UO2 mixer ------- LDA(charge) step 2 5 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO2 lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO2 lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO2 lapwso ********------ parameter change ------*********** iparams0 = {'Nmax': [1000, '# Maximum perturbation order allowed'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'exe': ['ctqmc', '# Name of the executable'], 'tsample': [100, '# How often to record measurements'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'BathProbability': ['1 1', '# What is probability to create a kink in each bath'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'Ncout': [100000, '# How often to print out info'], 'J': [0.59999999999999998, '# J'], 'M': [10000000.0, '# Total number of Monte Carlo steps'], 'nc': [[0, 1, 2, 3, 4], '# Impurity occupancies taken into account'], 'atom_Nmax': [41, '# Maximun atomic states kept in the cix file'], 'beta': [100, '# Inverse temperature'], 'U': [8.0, '# Coulomb repulsion (F0)'], 'nf0': [2.0, '# nominal valence of the ion'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed'], 'LazyTrace': [1, '# Speeds up the calculation'], 'aom': [5, '# Number of frequency points used to determin the value of sigma at nom'], 'sderiv': [0.002, '# Maximum derivative mismatch accepted for tail concatenation']} /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.48670170320203, 15.97353030274637, 13.39298359869373, 17.075320054576789, 16.788340037365511, 16.830493878693819, 16.90507485751149] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] Running ---- ksum ----- /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft dmft1.def >> dmft1_info.out 0.00user 0.01system 0:14.01elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1899minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 1.0 case=UO2, indlt=UO2.dlt?, outdlt=imp.?/Delta.imp, inE=UO2.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5, 6, 7]} cols= {1: [1, 2, 3, 4, 5, 6, 7]} allcols= [1 2 3 4 5 6 7] noccur= [1 1 1 1 1 1 1] icix=1 reading from: UO2.dlt1 cols= [1, 2, 3, 4, 5, 6, 7] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5, 6, 7] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-12.20555453 -12.13478354 -12.25858932 -11.3510663 -11.2026869 -11.3421933 -11.3767707 ] Edc= [ 11.7 11.7 11.7 11.7 11.7 11.7 11.7] ncorr= 2.1822256353 /home/haule/dmft_w2k/bin/sgather.py case=UO2, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5, 6, 7]} cols= {1: [1, 2, 3, 4, 5, 6, 7]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5, 6, 7] ------- 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= [13.49099040327002, 15.97741471783811, 13.39795723322063, 17.079485263214089, 16.79245119032624, 16.83450350737558, 16.909207132880191] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.49099040327002, 15.97741471783811, 13.39795723322063, 17.079485263214089, 16.79245119032624, 16.83450350737558, 16.909207132880191] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO2 lcore mixer: /home/haule/wien_mpi_09/x -f UO2 mixer ------- LDA(charge) step 0 6 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO2 lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO2 lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO2 lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.49099040327002, 15.97741471783811, 13.39795723322063, 17.079485263214089, 16.79245119032624, 16.83450350737558, 16.909207132880191] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO2 lcore mixer: /home/haule/wien_mpi_09/x -f UO2 mixer ------- LDA(charge) step 1 6 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO2 lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO2 lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO2 lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.49099040327002, 15.97741471783811, 13.39795723322063, 17.079485263214089, 16.79245119032624, 16.83450350737558, 16.909207132880191] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO2 lcore mixer: /home/haule/wien_mpi_09/x -f UO2 mixer ------- LDA(charge) step 2 6 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO2 lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO2 lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO2 lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.49099040327002, 15.97741471783811, 13.39795723322063, 17.079485263214089, 16.79245119032624, 16.83450350737558, 16.909207132880191] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO2 lcore mixer: /home/haule/wien_mpi_09/x -f UO2 mixer ------- LDA(charge) step 3 6 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO2 lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO2 lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO2 lapwso ********------ parameter change ------*********** iparams0 = {'Nmax': [1000, '# Maximum perturbation order allowed'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'exe': ['ctqmc', '# Name of the executable'], 'tsample': [100, '# How often to record measurements'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'BathProbability': ['1 1', '# What is probability to create a kink in each bath'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'Ncout': [100000, '# How often to print out info'], 'J': [0.59999999999999998, '# J'], 'M': [10000000.0, '# Total number of Monte Carlo steps'], 'nc': [[0, 1, 2, 3, 4], '# Impurity occupancies taken into account'], 'atom_Nmax': [41, '# Maximun atomic states kept in the cix file'], 'beta': [100, '# Inverse temperature'], 'U': [8.0, '# Coulomb repulsion (F0)'], 'nf0': [2.0, '# nominal valence of the ion'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed'], 'LazyTrace': [1, '# Speeds up the calculation'], 'aom': [5, '# Number of frequency points used to determin the value of sigma at nom'], 'sderiv': [0.002, '# Maximum derivative mismatch accepted for tail concatenation']} /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.49099040327002, 15.97741471783811, 13.39795723322063, 17.079485263214089, 16.79245119032624, 16.83450350737558, 16.909207132880191] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] Running ---- ksum ----- /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft dmft1.def >> dmft1_info.out 0.01user 0.00system 0:13.36elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+208outputs (0major+1900minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 1.0 case=UO2, indlt=UO2.dlt?, outdlt=imp.?/Delta.imp, inE=UO2.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5, 6, 7]} cols= {1: [1, 2, 3, 4, 5, 6, 7]} allcols= [1 2 3 4 5 6 7] noccur= [1 1 1 1 1 1 1] icix=1 reading from: UO2.dlt1 cols= [1, 2, 3, 4, 5, 6, 7] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5, 6, 7] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-12.19018996 -12.11949065 -12.24342089 -11.3367368 -11.1882725 -11.32797914 -11.36254664] Edc= [ 11.7 11.7 11.7 11.7 11.7 11.7 11.7] ncorr= 2.18458560979 /home/haule/dmft_w2k/bin/sgather.py case=UO2, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5, 6, 7]} cols= {1: [1, 2, 3, 4, 5, 6, 7]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5, 6, 7] ------- 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= [13.48349304939695, 15.971635997210971, 13.39012406290855, 17.072669535137631, 16.785474257521301, 16.82742719603414, 16.902113277972209] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.48349304939695, 15.971635997210971, 13.39012406290855, 17.072669535137631, 16.785474257521301, 16.82742719603414, 16.902113277972209] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO2 lcore mixer: /home/haule/wien_mpi_09/x -f UO2 mixer ------- LDA(charge) step 0 7 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO2 lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO2 lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO2 lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.48349304939695, 15.971635997210971, 13.39012406290855, 17.072669535137631, 16.785474257521301, 16.82742719603414, 16.902113277972209] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO2 lcore mixer: /home/haule/wien_mpi_09/x -f UO2 mixer ------- LDA(charge) step 1 7 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO2 lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO2 lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO2 lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.48349304939695, 15.971635997210971, 13.39012406290855, 17.072669535137631, 16.785474257521301, 16.82742719603414, 16.902113277972209] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO2 lcore mixer: /home/haule/wien_mpi_09/x -f UO2 mixer ------- LDA(charge) step 2 7 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO2 lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO2 lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO2 lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.48349304939695, 15.971635997210971, 13.39012406290855, 17.072669535137631, 16.785474257521301, 16.82742719603414, 16.902113277972209] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO2 lcore mixer: /home/haule/wien_mpi_09/x -f UO2 mixer ------- LDA(charge) step 3 7 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO2 lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO2 lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO2 lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.48349304939695, 15.971635997210971, 13.39012406290855, 17.072669535137631, 16.785474257521301, 16.82742719603414, 16.902113277972209] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO2 lcore mixer: /home/haule/wien_mpi_09/x -f UO2 mixer ------- LDA(charge) step 4 7 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO2 lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO2 lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO2 lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.48349304939695, 15.971635997210971, 13.39012406290855, 17.072669535137631, 16.785474257521301, 16.82742719603414, 16.902113277972209] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO2 lcore mixer: /home/haule/wien_mpi_09/x -f UO2 mixer ------- LDA(charge) step 5 7 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO2 lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO2 lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO2 lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.48349304939695, 15.971635997210971, 13.39012406290855, 17.072669535137631, 16.785474257521301, 16.82742719603414, 16.902113277972209] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO2 lcore mixer: /home/haule/wien_mpi_09/x -f UO2 mixer ------- LDA(charge) step 6 7 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO2 lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO2 lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO2 lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.48349304939695, 15.971635997210971, 13.39012406290855, 17.072669535137631, 16.785474257521301, 16.82742719603414, 16.902113277972209] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO2 lcore mixer: /home/haule/wien_mpi_09/x -f UO2 mixer ------- LDA(charge) step 7 7 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO2 lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO2 lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO2 lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.48349304939695, 15.971635997210971, 13.39012406290855, 17.072669535137631, 16.785474257521301, 16.82742719603414, 16.902113277972209] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO2 lcore mixer: /home/haule/wien_mpi_09/x -f UO2 mixer ------- LDA(charge) step 8 7 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO2 lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO2 lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO2 lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.48349304939695, 15.971635997210971, 13.39012406290855, 17.072669535137631, 16.785474257521301, 16.82742719603414, 16.902113277972209] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO2 lcore mixer: /home/haule/wien_mpi_09/x -f UO2 mixer ------- LDA(charge) step 9 7 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO2 lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO2 lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO2 lapwso ********------ parameter change ------*********** iparams0 = {'Nmax': [1000, '# Maximum perturbation order allowed'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'exe': ['ctqmc', '# Name of the executable'], 'tsample': [100, '# How often to record measurements'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'BathProbability': ['1 1', '# What is probability to create a kink in each bath'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'Ncout': [100000, '# How often to print out info'], 'J': [0.59999999999999998, '# J'], 'M': [10000000.0, '# Total number of Monte Carlo steps'], 'nc': [[0, 1, 2, 3, 4], '# Impurity occupancies taken into account'], 'atom_Nmax': [41, '# Maximun atomic states kept in the cix file'], 'beta': [100, '# Inverse temperature'], 'U': [8.0, '# Coulomb repulsion (F0)'], 'nf0': [2.0, '# nominal valence of the ion'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed'], 'LazyTrace': [1, '# Speeds up the calculation'], 'aom': [5, '# Number of frequency points used to determin the value of sigma at nom'], 'sderiv': [0.002, '# Maximum derivative mismatch accepted for tail concatenation']} /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.48349304939695, 15.971635997210971, 13.39012406290855, 17.072669535137631, 16.785474257521301, 16.82742719603414, 16.902113277972209] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] Running ---- ksum ----- /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft dmft1.def >> dmft1_info.out 0.01user 0.01system 0:14.98elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+224outputs (0major+1901minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 1.0 case=UO2, indlt=UO2.dlt?, outdlt=imp.?/Delta.imp, inE=UO2.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5, 6, 7]} cols= {1: [1, 2, 3, 4, 5, 6, 7]} allcols= [1 2 3 4 5 6 7] noccur= [1 1 1 1 1 1 1] icix=1 reading from: UO2.dlt1 cols= [1, 2, 3, 4, 5, 6, 7] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5, 6, 7] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-12.18505793 -12.11476198 -12.23812689 -11.33175705 -11.18386495 -11.32351806 -11.35769167] Edc= [ 11.7 11.7 11.7 11.7 11.7 11.7 11.7] ncorr= 2.18091783089 /home/haule/dmft_w2k/bin/sgather.py case=UO2, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5, 6, 7]} cols= {1: [1, 2, 3, 4, 5, 6, 7]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5, 6, 7] ------- 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= [13.48280901639396, 15.969474544226101, 13.388474300423731, 17.07033616425279, 16.78354254824232, 16.825802835292681, 16.900330571684279] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.48280901639396, 15.969474544226101, 13.388474300423731, 17.07033616425279, 16.78354254824232, 16.825802835292681, 16.900330571684279] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO2 lcore mixer: /home/haule/wien_mpi_09/x -f UO2 mixer ------- LDA(charge) step 0 8 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO2 lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO2 lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO2 lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.48280901639396, 15.969474544226101, 13.388474300423731, 17.07033616425279, 16.78354254824232, 16.825802835292681, 16.900330571684279] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO2 lcore mixer: /home/haule/wien_mpi_09/x -f UO2 mixer ------- LDA(charge) step 1 8 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO2 lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO2 lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO2 lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.48280901639396, 15.969474544226101, 13.388474300423731, 17.07033616425279, 16.78354254824232, 16.825802835292681, 16.900330571684279] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO2 lcore mixer: /home/haule/wien_mpi_09/x -f UO2 mixer ------- LDA(charge) step 2 8 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO2 lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO2 lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO2 lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.48280901639396, 15.969474544226101, 13.388474300423731, 17.07033616425279, 16.78354254824232, 16.825802835292681, 16.900330571684279] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO2 lcore mixer: /home/haule/wien_mpi_09/x -f UO2 mixer ------- LDA(charge) step 3 8 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO2 lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO2 lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO2 lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.48280901639396, 15.969474544226101, 13.388474300423731, 17.07033616425279, 16.78354254824232, 16.825802835292681, 16.900330571684279] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO2 lcore mixer: /home/haule/wien_mpi_09/x -f UO2 mixer ------- LDA(charge) step 4 8 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO2 lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO2 lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO2 lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.48280901639396, 15.969474544226101, 13.388474300423731, 17.07033616425279, 16.78354254824232, 16.825802835292681, 16.900330571684279] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO2 lcore mixer: /home/haule/wien_mpi_09/x -f UO2 mixer ------- LDA(charge) step 5 8 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO2 lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO2 lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO2 lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.48280901639396, 15.969474544226101, 13.388474300423731, 17.07033616425279, 16.78354254824232, 16.825802835292681, 16.900330571684279] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO2 lcore mixer: /home/haule/wien_mpi_09/x -f UO2 mixer ------- LDA(charge) step 6 8 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO2 lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO2 lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO2 lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.48280901639396, 15.969474544226101, 13.388474300423731, 17.07033616425279, 16.78354254824232, 16.825802835292681, 16.900330571684279] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO2 lcore mixer: /home/haule/wien_mpi_09/x -f UO2 mixer ------- LDA(charge) step 7 8 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO2 lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO2 lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO2 lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.48280901639396, 15.969474544226101, 13.388474300423731, 17.07033616425279, 16.78354254824232, 16.825802835292681, 16.900330571684279] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO2 lcore mixer: /home/haule/wien_mpi_09/x -f UO2 mixer ------- LDA(charge) step 8 8 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO2 lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO2 lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO2 lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.48280901639396, 15.969474544226101, 13.388474300423731, 17.07033616425279, 16.78354254824232, 16.825802835292681, 16.900330571684279] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO2 lcore mixer: /home/haule/wien_mpi_09/x -f UO2 mixer ------- LDA(charge) step 9 8 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO2 lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO2 lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO2 lapwso ********------ parameter change ------*********** iparams0 = {'Nmax': [1000, '# Maximum perturbation order allowed'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'exe': ['ctqmc', '# Name of the executable'], 'tsample': [100, '# How often to record measurements'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'BathProbability': ['1 1', '# What is probability to create a kink in each bath'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'Ncout': [100000, '# How often to print out info'], 'J': [0.59999999999999998, '# J'], 'M': [10000000.0, '# Total number of Monte Carlo steps'], 'nc': [[0, 1, 2, 3, 4], '# Impurity occupancies taken into account'], 'atom_Nmax': [41, '# Maximun atomic states kept in the cix file'], 'beta': [100, '# Inverse temperature'], 'U': [8.0, '# Coulomb repulsion (F0)'], 'nf0': [2.0, '# nominal valence of the ion'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed'], 'LazyTrace': [1, '# Speeds up the calculation'], 'aom': [5, '# Number of frequency points used to determin the value of sigma at nom'], 'sderiv': [0.002, '# Maximum derivative mismatch accepted for tail concatenation']} /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.48280901639396, 15.969474544226101, 13.388474300423731, 17.07033616425279, 16.78354254824232, 16.825802835292681, 16.900330571684279] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] Running ---- ksum ----- /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft dmft1.def >> dmft1_info.out 0.00user 0.00system 0:14.58elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+304outputs (0major+1901minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 1.0 case=UO2, indlt=UO2.dlt?, outdlt=imp.?/Delta.imp, inE=UO2.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5, 6, 7]} cols= {1: [1, 2, 3, 4, 5, 6, 7]} allcols= [1 2 3 4 5 6 7] noccur= [1 1 1 1 1 1 1] icix=1 reading from: UO2.dlt1 cols= [1, 2, 3, 4, 5, 6, 7] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5, 6, 7] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-12.20040128 -12.12977457 -12.25351822 -11.34623557 -11.19805823 -11.33749229 -11.37193682] Edc= [ 11.7 11.7 11.7 11.7 11.7 11.7 11.7] ncorr= 2.18554775851 /home/haule/dmft_w2k/bin/sgather.py case=UO2, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5, 6, 7]} cols= {1: [1, 2, 3, 4, 5, 6, 7]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5, 6, 7] ------- 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= [13.4890330603605, 15.97732966480836, 13.39551981938159, 17.077884962095641, 16.79068735729388, 16.83266301049516, 16.907295633052129] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.4890330603605, 15.97732966480836, 13.39551981938159, 17.077884962095641, 16.79068735729388, 16.83266301049516, 16.907295633052129] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO2 lcore mixer: /home/haule/wien_mpi_09/x -f UO2 mixer ------- LDA(charge) step 0 9 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO2 lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO2 lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO2 lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.4890330603605, 15.97732966480836, 13.39551981938159, 17.077884962095641, 16.79068735729388, 16.83266301049516, 16.907295633052129] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO2 lcore mixer: /home/haule/wien_mpi_09/x -f UO2 mixer ------- LDA(charge) step 1 9 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO2 lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO2 lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO2 lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.4890330603605, 15.97732966480836, 13.39551981938159, 17.077884962095641, 16.79068735729388, 16.83266301049516, 16.907295633052129] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO2 lcore mixer: /home/haule/wien_mpi_09/x -f UO2 mixer ------- LDA(charge) step 2 9 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO2 lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO2 lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO2 lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.4890330603605, 15.97732966480836, 13.39551981938159, 17.077884962095641, 16.79068735729388, 16.83266301049516, 16.907295633052129] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO2 lcore mixer: /home/haule/wien_mpi_09/x -f UO2 mixer ------- LDA(charge) step 3 9 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO2 lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO2 lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO2 lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.4890330603605, 15.97732966480836, 13.39551981938159, 17.077884962095641, 16.79068735729388, 16.83266301049516, 16.907295633052129] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO2 lcore mixer: /home/haule/wien_mpi_09/x -f UO2 mixer ------- LDA(charge) step 4 9 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO2 lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO2 lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO2 lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.4890330603605, 15.97732966480836, 13.39551981938159, 17.077884962095641, 16.79068735729388, 16.83266301049516, 16.907295633052129] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO2 lcore mixer: /home/haule/wien_mpi_09/x -f UO2 mixer ------- LDA(charge) step 5 9 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO2 lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO2 lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO2 lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.4890330603605, 15.97732966480836, 13.39551981938159, 17.077884962095641, 16.79068735729388, 16.83266301049516, 16.907295633052129] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO2 lcore mixer: /home/haule/wien_mpi_09/x -f UO2 mixer ------- LDA(charge) step 6 9 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO2 lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO2 lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO2 lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.4890330603605, 15.97732966480836, 13.39551981938159, 17.077884962095641, 16.79068735729388, 16.83266301049516, 16.907295633052129] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO2 lcore mixer: /home/haule/wien_mpi_09/x -f UO2 mixer ------- LDA(charge) step 7 9 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO2 lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO2 lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO2 lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.4890330603605, 15.97732966480836, 13.39551981938159, 17.077884962095641, 16.79068735729388, 16.83266301049516, 16.907295633052129] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO2 lcore mixer: /home/haule/wien_mpi_09/x -f UO2 mixer ------- LDA(charge) step 8 9 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO2 lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO2 lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO2 lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.4890330603605, 15.97732966480836, 13.39551981938159, 17.077884962095641, 16.79068735729388, 16.83266301049516, 16.907295633052129] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO2 lcore mixer: /home/haule/wien_mpi_09/x -f UO2 mixer ------- LDA(charge) step 9 9 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO2 lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO2 lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO2 lapwso ********------ parameter change ------*********** iparams0 = {'Nmax': [1000, '# Maximum perturbation order allowed'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'exe': ['ctqmc', '# Name of the executable'], 'tsample': [100, '# How often to record measurements'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'BathProbability': ['1 1', '# What is probability to create a kink in each bath'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'Ncout': [100000, '# How often to print out info'], 'J': [0.59999999999999998, '# J'], 'M': [10000000.0, '# Total number of Monte Carlo steps'], 'nc': [[0, 1, 2, 3, 4], '# Impurity occupancies taken into account'], 'atom_Nmax': [41, '# Maximun atomic states kept in the cix file'], 'beta': [100, '# Inverse temperature'], 'U': [8.0, '# Coulomb repulsion (F0)'], 'nf0': [2.0, '# nominal valence of the ion'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed'], 'LazyTrace': [1, '# Speeds up the calculation'], 'aom': [5, '# Number of frequency points used to determin the value of sigma at nom'], 'sderiv': [0.002, '# Maximum derivative mismatch accepted for tail concatenation']} /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.4890330603605, 15.97732966480836, 13.39551981938159, 17.077884962095641, 16.79068735729388, 16.83266301049516, 16.907295633052129] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] Running ---- ksum ----- /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft dmft1.def >> dmft1_info.out 0.00user 0.01system 0:14.90elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+304outputs (0major+1899minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 1.0 case=UO2, indlt=UO2.dlt?, outdlt=imp.?/Delta.imp, inE=UO2.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5, 6, 7]} cols= {1: [1, 2, 3, 4, 5, 6, 7]} allcols= [1 2 3 4 5 6 7] noccur= [1 1 1 1 1 1 1] icix=1 reading from: UO2.dlt1 cols= [1, 2, 3, 4, 5, 6, 7] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5, 6, 7] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-12.18757021 -12.11732826 -12.24067627 -11.33419226 -11.18630158 -11.32578546 -11.36010186] Edc= [ 11.7 11.7 11.7 11.7 11.7 11.7 11.7] ncorr= 2.18359317827 /home/haule/dmft_w2k/bin/sgather.py case=UO2, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5, 6, 7]} cols= {1: [1, 2, 3, 4, 5, 6, 7]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5, 6, 7] ------- 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= [13.481223397090179, 15.96978265906783, 13.387719105554829, 17.07015992161493, 16.783109013345051, 16.825198958236381, 16.89972319661425] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.481223397090179, 15.96978265906783, 13.387719105554829, 17.07015992161493, 16.783109013345051, 16.825198958236381, 16.89972319661425] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO2 lcore mixer: /home/haule/wien_mpi_09/x -f UO2 mixer ------- LDA(charge) step 0 10 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO2 lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO2 lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO2 lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.481223397090179, 15.96978265906783, 13.387719105554829, 17.07015992161493, 16.783109013345051, 16.825198958236381, 16.89972319661425] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO2 lcore mixer: /home/haule/wien_mpi_09/x -f UO2 mixer ------- LDA(charge) step 1 10 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO2 lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO2 lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO2 lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.481223397090179, 15.96978265906783, 13.387719105554829, 17.07015992161493, 16.783109013345051, 16.825198958236381, 16.89972319661425] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO2 lcore mixer: /home/haule/wien_mpi_09/x -f UO2 mixer ------- LDA(charge) step 2 10 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO2 lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO2 lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO2 lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.481223397090179, 15.96978265906783, 13.387719105554829, 17.07015992161493, 16.783109013345051, 16.825198958236381, 16.89972319661425] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO2 lcore mixer: /home/haule/wien_mpi_09/x -f UO2 mixer ------- LDA(charge) step 3 10 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO2 lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO2 lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO2 lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.481223397090179, 15.96978265906783, 13.387719105554829, 17.07015992161493, 16.783109013345051, 16.825198958236381, 16.89972319661425] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO2 lcore mixer: /home/haule/wien_mpi_09/x -f UO2 mixer ------- LDA(charge) step 4 10 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO2 lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO2 lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO2 lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.481223397090179, 15.96978265906783, 13.387719105554829, 17.07015992161493, 16.783109013345051, 16.825198958236381, 16.89972319661425] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO2 lcore mixer: /home/haule/wien_mpi_09/x -f UO2 mixer ------- LDA(charge) step 5 10 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO2 lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO2 lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO2 lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.481223397090179, 15.96978265906783, 13.387719105554829, 17.07015992161493, 16.783109013345051, 16.825198958236381, 16.89972319661425] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO2 lcore mixer: /home/haule/wien_mpi_09/x -f UO2 mixer ------- LDA(charge) step 6 10 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO2 lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO2 lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO2 lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.481223397090179, 15.96978265906783, 13.387719105554829, 17.07015992161493, 16.783109013345051, 16.825198958236381, 16.89972319661425] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO2 lcore mixer: /home/haule/wien_mpi_09/x -f UO2 mixer ------- LDA(charge) step 7 10 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO2 lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO2 lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO2 lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.481223397090179, 15.96978265906783, 13.387719105554829, 17.07015992161493, 16.783109013345051, 16.825198958236381, 16.89972319661425] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO2 lcore mixer: /home/haule/wien_mpi_09/x -f UO2 mixer ------- LDA(charge) step 8 10 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO2 lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO2 lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO2 lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.481223397090179, 15.96978265906783, 13.387719105554829, 17.07015992161493, 16.783109013345051, 16.825198958236381, 16.89972319661425] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO2 lcore mixer: /home/haule/wien_mpi_09/x -f UO2 mixer ------- LDA(charge) step 9 10 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO2 lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO2 lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO2 lapwso ********------ parameter change ------*********** iparams0 = {'Nmax': [1000, '# Maximum perturbation order allowed'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'exe': ['ctqmc', '# Name of the executable'], 'tsample': [100, '# How often to record measurements'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'BathProbability': ['1 1', '# What is probability to create a kink in each bath'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'Ncout': [100000, '# How often to print out info'], 'J': [0.59999999999999998, '# J'], 'M': [10000000.0, '# Total number of Monte Carlo steps'], 'nc': [[0, 1, 2, 3, 4], '# Impurity occupancies taken into account'], 'atom_Nmax': [41, '# Maximun atomic states kept in the cix file'], 'beta': [100, '# Inverse temperature'], 'U': [8.0, '# Coulomb repulsion (F0)'], 'nf0': [2.0, '# nominal valence of the ion'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed'], 'LazyTrace': [1, '# Speeds up the calculation'], 'aom': [5, '# Number of frequency points used to determin the value of sigma at nom'], 'sderiv': [0.002, '# Maximum derivative mismatch accepted for tail concatenation']} /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.481223397090179, 15.96978265906783, 13.387719105554829, 17.07015992161493, 16.783109013345051, 16.825198958236381, 16.89972319661425] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] Running ---- ksum ----- /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft dmft1.def >> dmft1_info.out 0.00user 0.00system 0:13.70elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+296outputs (0major+1901minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 1.0 case=UO2, indlt=UO2.dlt?, outdlt=imp.?/Delta.imp, inE=UO2.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5, 6, 7]} cols= {1: [1, 2, 3, 4, 5, 6, 7]} allcols= [1 2 3 4 5 6 7] noccur= [1 1 1 1 1 1 1] icix=1 reading from: UO2.dlt1 cols= [1, 2, 3, 4, 5, 6, 7] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5, 6, 7] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-12.18359953 -12.11344302 -12.23659461 -11.33036097 -11.18251441 -11.3220897 -11.35634109] Edc= [ 11.7 11.7 11.7 11.7 11.7 11.7 11.7] ncorr= 2.17984414887 /home/haule/dmft_w2k/bin/sgather.py case=UO2, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5, 6, 7]} cols= {1: [1, 2, 3, 4, 5, 6, 7]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5, 6, 7] ------- 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= [13.478233884294751, 15.968083868880409, 13.384443540205231, 17.067884309853088, 16.78078867977047, 16.822718877222229, 16.897223714300679] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.478233884294751, 15.968083868880409, 13.384443540205231, 17.067884309853088, 16.78078867977047, 16.822718877222229, 16.897223714300679] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO2 lcore mixer: /home/haule/wien_mpi_09/x -f UO2 mixer ------- LDA(charge) step 0 11 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO2 lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO2 lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO2 lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.478233884294751, 15.968083868880409, 13.384443540205231, 17.067884309853088, 16.78078867977047, 16.822718877222229, 16.897223714300679] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO2 lcore mixer: /home/haule/wien_mpi_09/x -f UO2 mixer ------- LDA(charge) step 1 11 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO2 lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO2 lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO2 lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.478233884294751, 15.968083868880409, 13.384443540205231, 17.067884309853088, 16.78078867977047, 16.822718877222229, 16.897223714300679] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO2 lcore mixer: /home/haule/wien_mpi_09/x -f UO2 mixer ------- LDA(charge) step 2 11 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO2 lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO2 lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO2 lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.478233884294751, 15.968083868880409, 13.384443540205231, 17.067884309853088, 16.78078867977047, 16.822718877222229, 16.897223714300679] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO2 lcore mixer: /home/haule/wien_mpi_09/x -f UO2 mixer ------- LDA(charge) step 3 11 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO2 lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO2 lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO2 lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.478233884294751, 15.968083868880409, 13.384443540205231, 17.067884309853088, 16.78078867977047, 16.822718877222229, 16.897223714300679] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO2 lcore mixer: /home/haule/wien_mpi_09/x -f UO2 mixer ------- LDA(charge) step 4 11 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO2 lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO2 lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO2 lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.478233884294751, 15.968083868880409, 13.384443540205231, 17.067884309853088, 16.78078867977047, 16.822718877222229, 16.897223714300679] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO2 lcore mixer: /home/haule/wien_mpi_09/x -f UO2 mixer ------- LDA(charge) step 5 11 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO2 lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO2 lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO2 lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.478233884294751, 15.968083868880409, 13.384443540205231, 17.067884309853088, 16.78078867977047, 16.822718877222229, 16.897223714300679] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO2 lcore mixer: /home/haule/wien_mpi_09/x -f UO2 mixer ------- LDA(charge) step 6 11 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO2 lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO2 lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO2 lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.478233884294751, 15.968083868880409, 13.384443540205231, 17.067884309853088, 16.78078867977047, 16.822718877222229, 16.897223714300679] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO2 lcore mixer: /home/haule/wien_mpi_09/x -f UO2 mixer ------- LDA(charge) step 7 11 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO2 lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO2 lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO2 lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.478233884294751, 15.968083868880409, 13.384443540205231, 17.067884309853088, 16.78078867977047, 16.822718877222229, 16.897223714300679] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO2 lcore mixer: /home/haule/wien_mpi_09/x -f UO2 mixer ------- LDA(charge) step 8 11 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO2 lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO2 lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO2 lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.478233884294751, 15.968083868880409, 13.384443540205231, 17.067884309853088, 16.78078867977047, 16.822718877222229, 16.897223714300679] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO2 lcore mixer: /home/haule/wien_mpi_09/x -f UO2 mixer ------- LDA(charge) step 9 11 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO2 lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO2 lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO2 lapwso ********------ parameter change ------*********** iparams0 = {'Nmax': [1000, '# Maximum perturbation order allowed'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'exe': ['ctqmc', '# Name of the executable'], 'tsample': [100, '# How often to record measurements'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'BathProbability': ['1 1', '# What is probability to create a kink in each bath'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'Ncout': [100000, '# How often to print out info'], 'J': [0.59999999999999998, '# J'], 'M': [10000000.0, '# Total number of Monte Carlo steps'], 'nc': [[0, 1, 2, 3, 4], '# Impurity occupancies taken into account'], 'atom_Nmax': [41, '# Maximun atomic states kept in the cix file'], 'beta': [100, '# Inverse temperature'], 'U': [8.0, '# Coulomb repulsion (F0)'], 'nf0': [2.0, '# nominal valence of the ion'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed'], 'LazyTrace': [1, '# Speeds up the calculation'], 'aom': [5, '# Number of frequency points used to determin the value of sigma at nom'], 'sderiv': [0.002, '# Maximum derivative mismatch accepted for tail concatenation']} /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.478233884294751, 15.968083868880409, 13.384443540205231, 17.067884309853088, 16.78078867977047, 16.822718877222229, 16.897223714300679] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] Running ---- ksum ----- /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft dmft1.def >> dmft1_info.out 0.00user 0.01system 0:17.05elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+400outputs (0major+1899minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 1.0 case=UO2, indlt=UO2.dlt?, outdlt=imp.?/Delta.imp, inE=UO2.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5, 6, 7]} cols= {1: [1, 2, 3, 4, 5, 6, 7]} allcols= [1 2 3 4 5 6 7] noccur= [1 1 1 1 1 1 1] icix=1 reading from: UO2.dlt1 cols= [1, 2, 3, 4, 5, 6, 7] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5, 6, 7] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-12.1803301 -12.10984049 -12.23345458 -11.32738793 -11.17916441 -11.31900654 -11.35341942] Edc= [ 11.7 11.7 11.7 11.7 11.7 11.7 11.7] ncorr= 2.18236808207 /home/haule/dmft_w2k/bin/sgather.py case=UO2, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5, 6, 7]} cols= {1: [1, 2, 3, 4, 5, 6, 7]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5, 6, 7] ------- 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= [13.47676216939489, 15.96727301924968, 13.383667016127051, 17.067138170976062, 16.780040568115869, 16.82160760660625, 16.89614101256247] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.47676216939489, 15.96727301924968, 13.383667016127051, 17.067138170976062, 16.780040568115869, 16.82160760660625, 16.89614101256247] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO2 lcore mixer: /home/haule/wien_mpi_09/x -f UO2 mixer ------- LDA(charge) step 0 12 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO2 lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO2 lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO2 lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.47676216939489, 15.96727301924968, 13.383667016127051, 17.067138170976062, 16.780040568115869, 16.82160760660625, 16.89614101256247] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO2 lcore mixer: /home/haule/wien_mpi_09/x -f UO2 mixer ------- LDA(charge) step 1 12 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO2 lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO2 lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO2 lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.47676216939489, 15.96727301924968, 13.383667016127051, 17.067138170976062, 16.780040568115869, 16.82160760660625, 16.89614101256247] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO2 lcore mixer: /home/haule/wien_mpi_09/x -f UO2 mixer ------- LDA(charge) step 2 12 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO2 lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO2 lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO2 lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.47676216939489, 15.96727301924968, 13.383667016127051, 17.067138170976062, 16.780040568115869, 16.82160760660625, 16.89614101256247] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO2 lcore mixer: /home/haule/wien_mpi_09/x -f UO2 mixer ------- LDA(charge) step 3 12 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO2 lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO2 lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO2 lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.47676216939489, 15.96727301924968, 13.383667016127051, 17.067138170976062, 16.780040568115869, 16.82160760660625, 16.89614101256247] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO2 lcore mixer: /home/haule/wien_mpi_09/x -f UO2 mixer ------- LDA(charge) step 4 12 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO2 lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO2 lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO2 lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.47676216939489, 15.96727301924968, 13.383667016127051, 17.067138170976062, 16.780040568115869, 16.82160760660625, 16.89614101256247] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO2 lcore mixer: /home/haule/wien_mpi_09/x -f UO2 mixer ------- LDA(charge) step 5 12 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO2 lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO2 lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO2 lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.47676216939489, 15.96727301924968, 13.383667016127051, 17.067138170976062, 16.780040568115869, 16.82160760660625, 16.89614101256247] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO2 lcore mixer: /home/haule/wien_mpi_09/x -f UO2 mixer ------- LDA(charge) step 6 12 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO2 lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO2 lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO2 lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.47676216939489, 15.96727301924968, 13.383667016127051, 17.067138170976062, 16.780040568115869, 16.82160760660625, 16.89614101256247] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO2 lcore mixer: /home/haule/wien_mpi_09/x -f UO2 mixer ------- LDA(charge) step 7 12 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO2 lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO2 lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO2 lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.47676216939489, 15.96727301924968, 13.383667016127051, 17.067138170976062, 16.780040568115869, 16.82160760660625, 16.89614101256247] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO2 lcore mixer: /home/haule/wien_mpi_09/x -f UO2 mixer ------- LDA(charge) step 8 12 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO2 lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO2 lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO2 lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.47676216939489, 15.96727301924968, 13.383667016127051, 17.067138170976062, 16.780040568115869, 16.82160760660625, 16.89614101256247] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO2 lcore mixer: /home/haule/wien_mpi_09/x -f UO2 mixer ------- LDA(charge) step 9 12 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO2 lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO2 lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO2 lapwso ********------ parameter change ------*********** iparams0 = {'Nmax': [1000, '# Maximum perturbation order allowed'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'exe': ['ctqmc', '# Name of the executable'], 'tsample': [100, '# How often to record measurements'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'BathProbability': ['1 1', '# What is probability to create a kink in each bath'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'Ncout': [100000, '# How often to print out info'], 'J': [0.59999999999999998, '# J'], 'M': [10000000.0, '# Total number of Monte Carlo steps'], 'nc': [[0, 1, 2, 3, 4], '# Impurity occupancies taken into account'], 'atom_Nmax': [41, '# Maximun atomic states kept in the cix file'], 'beta': [100, '# Inverse temperature'], 'U': [8.0, '# Coulomb repulsion (F0)'], 'nf0': [2.0, '# nominal valence of the ion'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed'], 'LazyTrace': [1, '# Speeds up the calculation'], 'aom': [5, '# Number of frequency points used to determin the value of sigma at nom'], 'sderiv': [0.002, '# Maximum derivative mismatch accepted for tail concatenation']} /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.47676216939489, 15.96727301924968, 13.383667016127051, 17.067138170976062, 16.780040568115869, 16.82160760660625, 16.89614101256247] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] Running ---- ksum ----- /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft dmft1.def >> dmft1_info.out 0.00user 0.01system 0:19.44elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+520outputs (0major+1901minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 1.0 case=UO2, indlt=UO2.dlt?, outdlt=imp.?/Delta.imp, inE=UO2.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5, 6, 7]} cols= {1: [1, 2, 3, 4, 5, 6, 7]} allcols= [1 2 3 4 5 6 7] noccur= [1 1 1 1 1 1 1] icix=1 reading from: UO2.dlt1 cols= [1, 2, 3, 4, 5, 6, 7] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5, 6, 7] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-12.19152372 -12.12047904 -12.24463713 -11.33800383 -11.18926643 -11.32901698 -11.36394488] Edc= [ 11.7 11.7 11.7 11.7 11.7 11.7 11.7] ncorr= 2.18395481741 /home/haule/dmft_w2k/bin/sgather.py case=UO2, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5, 6, 7]} cols= {1: [1, 2, 3, 4, 5, 6, 7]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5, 6, 7] ------- 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= [13.481675728068989, 15.967921232563359, 13.387324952624221, 17.070366552540829, 16.78354572587039, 16.825727392205451, 16.900223066384321] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.481675728068989, 15.967921232563359, 13.387324952624221, 17.070366552540829, 16.78354572587039, 16.825727392205451, 16.900223066384321] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO2 lcore mixer: /home/haule/wien_mpi_09/x -f UO2 mixer ------- LDA(charge) step 0 13 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO2 lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO2 lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO2 lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.481675728068989, 15.967921232563359, 13.387324952624221, 17.070366552540829, 16.78354572587039, 16.825727392205451, 16.900223066384321] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO2 lcore mixer: /home/haule/wien_mpi_09/x -f UO2 mixer ------- LDA(charge) step 1 13 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO2 lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO2 lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO2 lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.481675728068989, 15.967921232563359, 13.387324952624221, 17.070366552540829, 16.78354572587039, 16.825727392205451, 16.900223066384321] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO2 lcore mixer: /home/haule/wien_mpi_09/x -f UO2 mixer ------- LDA(charge) step 2 13 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO2 lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO2 lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO2 lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.481675728068989, 15.967921232563359, 13.387324952624221, 17.070366552540829, 16.78354572587039, 16.825727392205451, 16.900223066384321] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO2 lcore mixer: /home/haule/wien_mpi_09/x -f UO2 mixer ------- LDA(charge) step 3 13 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO2 lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO2 lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO2 lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.481675728068989, 15.967921232563359, 13.387324952624221, 17.070366552540829, 16.78354572587039, 16.825727392205451, 16.900223066384321] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO2 lcore mixer: /home/haule/wien_mpi_09/x -f UO2 mixer ------- LDA(charge) step 4 13 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO2 lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO2 lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO2 lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.481675728068989, 15.967921232563359, 13.387324952624221, 17.070366552540829, 16.78354572587039, 16.825727392205451, 16.900223066384321] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO2 lcore mixer: /home/haule/wien_mpi_09/x -f UO2 mixer ------- LDA(charge) step 5 13 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO2 lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO2 lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO2 lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.481675728068989, 15.967921232563359, 13.387324952624221, 17.070366552540829, 16.78354572587039, 16.825727392205451, 16.900223066384321] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO2 lcore mixer: /home/haule/wien_mpi_09/x -f UO2 mixer ------- LDA(charge) step 6 13 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO2 lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO2 lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO2 lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.481675728068989, 15.967921232563359, 13.387324952624221, 17.070366552540829, 16.78354572587039, 16.825727392205451, 16.900223066384321] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO2 lcore mixer: /home/haule/wien_mpi_09/x -f UO2 mixer ------- LDA(charge) step 7 13 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO2 lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO2 lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO2 lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.481675728068989, 15.967921232563359, 13.387324952624221, 17.070366552540829, 16.78354572587039, 16.825727392205451, 16.900223066384321] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO2 lcore mixer: /home/haule/wien_mpi_09/x -f UO2 mixer ------- LDA(charge) step 8 13 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO2 lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO2 lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO2 lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.481675728068989, 15.967921232563359, 13.387324952624221, 17.070366552540829, 16.78354572587039, 16.825727392205451, 16.900223066384321] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO2 lcore mixer: /home/haule/wien_mpi_09/x -f UO2 mixer ------- LDA(charge) step 9 13 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO2 lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO2 lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO2 lapwso ********------ parameter change ------*********** iparams0 = {'Nmax': [1000, '# Maximum perturbation order allowed'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'exe': ['ctqmc', '# Name of the executable'], 'tsample': [100, '# How often to record measurements'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'BathProbability': ['1 1', '# What is probability to create a kink in each bath'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'Ncout': [100000, '# How often to print out info'], 'J': [0.59999999999999998, '# J'], 'M': [10000000.0, '# Total number of Monte Carlo steps'], 'nc': [[0, 1, 2, 3, 4], '# Impurity occupancies taken into account'], 'atom_Nmax': [41, '# Maximun atomic states kept in the cix file'], 'beta': [100, '# Inverse temperature'], 'U': [8.0, '# Coulomb repulsion (F0)'], 'nf0': [2.0, '# nominal valence of the ion'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed'], 'LazyTrace': [1, '# Speeds up the calculation'], 'aom': [5, '# Number of frequency points used to determin the value of sigma at nom'], 'sderiv': [0.002, '# Maximum derivative mismatch accepted for tail concatenation']} /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.481675728068989, 15.967921232563359, 13.387324952624221, 17.070366552540829, 16.78354572587039, 16.825727392205451, 16.900223066384321] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] Running ---- ksum ----- /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft dmft1.def >> dmft1_info.out 0.00user 0.01system 0:16.62elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+392outputs (0major+1901minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 1.0 case=UO2, indlt=UO2.dlt?, outdlt=imp.?/Delta.imp, inE=UO2.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5, 6, 7]} cols= {1: [1, 2, 3, 4, 5, 6, 7]} allcols= [1 2 3 4 5 6 7] noccur= [1 1 1 1 1 1 1] icix=1 reading from: UO2.dlt1 cols= [1, 2, 3, 4, 5, 6, 7] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5, 6, 7] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-12.16976318 -12.09919294 -12.22296757 -11.31708382 -11.16858563 -11.30854152 -11.34301538] Edc= [ 11.7 11.7 11.7 11.7 11.7 11.7 11.7] ncorr= 2.18298388469 /home/haule/dmft_w2k/bin/sgather.py case=UO2, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5, 6, 7]} cols= {1: [1, 2, 3, 4, 5, 6, 7]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5, 6, 7] ------- 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= [13.47240218349504, 15.9643377998567, 13.379133515334861, 17.06317557248174, 16.77573456673106, 16.817467465192259, 16.892083068978209] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.47240218349504, 15.9643377998567, 13.379133515334861, 17.06317557248174, 16.77573456673106, 16.817467465192259, 16.892083068978209] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO2 lcore mixer: /home/haule/wien_mpi_09/x -f UO2 mixer ------- LDA(charge) step 0 14 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO2 lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO2 lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO2 lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.47240218349504, 15.9643377998567, 13.379133515334861, 17.06317557248174, 16.77573456673106, 16.817467465192259, 16.892083068978209] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO2 lcore mixer: /home/haule/wien_mpi_09/x -f UO2 mixer ------- LDA(charge) step 1 14 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO2 lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO2 lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO2 lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.47240218349504, 15.9643377998567, 13.379133515334861, 17.06317557248174, 16.77573456673106, 16.817467465192259, 16.892083068978209] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO2 lcore mixer: /home/haule/wien_mpi_09/x -f UO2 mixer ------- LDA(charge) step 2 14 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO2 lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO2 lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO2 lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.47240218349504, 15.9643377998567, 13.379133515334861, 17.06317557248174, 16.77573456673106, 16.817467465192259, 16.892083068978209] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO2 lcore mixer: /home/haule/wien_mpi_09/x -f UO2 mixer ------- LDA(charge) step 3 14 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO2 lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO2 lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO2 lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.47240218349504, 15.9643377998567, 13.379133515334861, 17.06317557248174, 16.77573456673106, 16.817467465192259, 16.892083068978209] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO2 lcore mixer: /home/haule/wien_mpi_09/x -f UO2 mixer ------- LDA(charge) step 4 14 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO2 lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO2 lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO2 lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.47240218349504, 15.9643377998567, 13.379133515334861, 17.06317557248174, 16.77573456673106, 16.817467465192259, 16.892083068978209] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO2 lcore mixer: /home/haule/wien_mpi_09/x -f UO2 mixer ------- LDA(charge) step 5 14 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO2 lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO2 lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO2 lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.47240218349504, 15.9643377998567, 13.379133515334861, 17.06317557248174, 16.77573456673106, 16.817467465192259, 16.892083068978209] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO2 lcore mixer: /home/haule/wien_mpi_09/x -f UO2 mixer ------- LDA(charge) step 6 14 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO2 lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO2 lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO2 lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.47240218349504, 15.9643377998567, 13.379133515334861, 17.06317557248174, 16.77573456673106, 16.817467465192259, 16.892083068978209] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO2 lcore mixer: /home/haule/wien_mpi_09/x -f UO2 mixer ------- LDA(charge) step 7 14 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO2 lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO2 lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO2 lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.47240218349504, 15.9643377998567, 13.379133515334861, 17.06317557248174, 16.77573456673106, 16.817467465192259, 16.892083068978209] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO2 lcore mixer: /home/haule/wien_mpi_09/x -f UO2 mixer ------- LDA(charge) step 8 14 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO2 lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO2 lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO2 lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.47240218349504, 15.9643377998567, 13.379133515334861, 17.06317557248174, 16.77573456673106, 16.817467465192259, 16.892083068978209] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO2 lcore mixer: /home/haule/wien_mpi_09/x -f UO2 mixer ------- LDA(charge) step 9 14 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO2 lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO2 lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO2 lapwso ********------ parameter change ------*********** iparams0 = {'Nmax': [1000, '# Maximum perturbation order allowed'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'exe': ['ctqmc', '# Name of the executable'], 'tsample': [100, '# How often to record measurements'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'BathProbability': ['1 1', '# What is probability to create a kink in each bath'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'Ncout': [100000, '# How often to print out info'], 'J': [0.59999999999999998, '# J'], 'M': [10000000.0, '# Total number of Monte Carlo steps'], 'nc': [[0, 1, 2, 3, 4], '# Impurity occupancies taken into account'], 'atom_Nmax': [41, '# Maximun atomic states kept in the cix file'], 'beta': [100, '# Inverse temperature'], 'U': [8.0, '# Coulomb repulsion (F0)'], 'nf0': [2.0, '# nominal valence of the ion'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed'], 'LazyTrace': [1, '# Speeds up the calculation'], 'aom': [5, '# Number of frequency points used to determin the value of sigma at nom'], 'sderiv': [0.002, '# Maximum derivative mismatch accepted for tail concatenation']} /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.47240218349504, 15.9643377998567, 13.379133515334861, 17.06317557248174, 16.77573456673106, 16.817467465192259, 16.892083068978209] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] Running ---- ksum ----- /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft dmft1.def >> dmft1_info.out 0.01user 0.00system 0:14.20elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+40outputs (0major+1901minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 1.0 case=UO2, indlt=UO2.dlt?, outdlt=imp.?/Delta.imp, inE=UO2.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5, 6, 7]} cols= {1: [1, 2, 3, 4, 5, 6, 7]} allcols= [1 2 3 4 5 6 7] noccur= [1 1 1 1 1 1 1] icix=1 reading from: UO2.dlt1 cols= [1, 2, 3, 4, 5, 6, 7] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5, 6, 7] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-12.16551958 -12.09519843 -12.21868945 -11.31290707 -11.1646688 -11.30457244 -11.33873329] Edc= [ 11.7 11.7 11.7 11.7 11.7 11.7 11.7] ncorr= 2.18090845607 /home/haule/dmft_w2k/bin/sgather.py case=UO2, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5, 6, 7]} cols= {1: [1, 2, 3, 4, 5, 6, 7]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5, 6, 7] ------- 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= [13.470864408587721, 15.962552779582399, 13.377613034553161, 17.06211775319532, 16.77498777580719, 16.8165720667028, 16.891126212011859] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.470864408587721, 15.962552779582399, 13.377613034553161, 17.06211775319532, 16.77498777580719, 16.8165720667028, 16.891126212011859] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO2 lcore mixer: /home/haule/wien_mpi_09/x -f UO2 mixer ------- LDA(charge) step 0 15 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO2 lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO2 lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO2 lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.470864408587721, 15.962552779582399, 13.377613034553161, 17.06211775319532, 16.77498777580719, 16.8165720667028, 16.891126212011859] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO2 lcore mixer: /home/haule/wien_mpi_09/x -f UO2 mixer ------- LDA(charge) step 1 15 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO2 lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO2 lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO2 lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.470864408587721, 15.962552779582399, 13.377613034553161, 17.06211775319532, 16.77498777580719, 16.8165720667028, 16.891126212011859] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO2 lcore mixer: /home/haule/wien_mpi_09/x -f UO2 mixer ------- LDA(charge) step 2 15 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO2 lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO2 lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO2 lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.470864408587721, 15.962552779582399, 13.377613034553161, 17.06211775319532, 16.77498777580719, 16.8165720667028, 16.891126212011859] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO2 lcore mixer: /home/haule/wien_mpi_09/x -f UO2 mixer ------- LDA(charge) step 3 15 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO2 lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO2 lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO2 lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.470864408587721, 15.962552779582399, 13.377613034553161, 17.06211775319532, 16.77498777580719, 16.8165720667028, 16.891126212011859] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO2 lcore mixer: /home/haule/wien_mpi_09/x -f UO2 mixer ------- LDA(charge) step 4 15 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO2 lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO2 lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO2 lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.470864408587721, 15.962552779582399, 13.377613034553161, 17.06211775319532, 16.77498777580719, 16.8165720667028, 16.891126212011859] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO2 lcore mixer: /home/haule/wien_mpi_09/x -f UO2 mixer ------- LDA(charge) step 5 15 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO2 lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO2 lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO2 lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.470864408587721, 15.962552779582399, 13.377613034553161, 17.06211775319532, 16.77498777580719, 16.8165720667028, 16.891126212011859] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO2 lcore mixer: /home/haule/wien_mpi_09/x -f UO2 mixer ------- LDA(charge) step 6 15 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO2 lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO2 lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO2 lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.470864408587721, 15.962552779582399, 13.377613034553161, 17.06211775319532, 16.77498777580719, 16.8165720667028, 16.891126212011859] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO2 lcore mixer: /home/haule/wien_mpi_09/x -f UO2 mixer ------- LDA(charge) step 7 15 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO2 lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO2 lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO2 lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.470864408587721, 15.962552779582399, 13.377613034553161, 17.06211775319532, 16.77498777580719, 16.8165720667028, 16.891126212011859] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO2 lcore mixer: /home/haule/wien_mpi_09/x -f UO2 mixer ------- LDA(charge) step 8 15 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO2 lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO2 lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO2 lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.470864408587721, 15.962552779582399, 13.377613034553161, 17.06211775319532, 16.77498777580719, 16.8165720667028, 16.891126212011859] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO2 lcore mixer: /home/haule/wien_mpi_09/x -f UO2 mixer ------- LDA(charge) step 9 15 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO2 lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO2 lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO2 lapwso ********------ parameter change ------*********** iparams0 = {'Nmax': [1000, '# Maximum perturbation order allowed'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'exe': ['ctqmc', '# Name of the executable'], 'tsample': [100, '# How often to record measurements'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'BathProbability': ['1 1', '# What is probability to create a kink in each bath'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'Ncout': [100000, '# How often to print out info'], 'J': [0.59999999999999998, '# J'], 'M': [10000000.0, '# Total number of Monte Carlo steps'], 'nc': [[0, 1, 2, 3, 4], '# Impurity occupancies taken into account'], 'atom_Nmax': [41, '# Maximun atomic states kept in the cix file'], 'beta': [100, '# Inverse temperature'], 'U': [8.0, '# Coulomb repulsion (F0)'], 'nf0': [2.0, '# nominal valence of the ion'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed'], 'LazyTrace': [1, '# Speeds up the calculation'], 'aom': [5, '# Number of frequency points used to determin the value of sigma at nom'], 'sderiv': [0.002, '# Maximum derivative mismatch accepted for tail concatenation']} /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.470864408587721, 15.962552779582399, 13.377613034553161, 17.06211775319532, 16.77498777580719, 16.8165720667028, 16.891126212011859] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] Running ---- ksum ----- /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft dmft1.def >> dmft1_info.out 0.01user 0.00system 0:13.90elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+48outputs (0major+1900minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 1.0 case=UO2, indlt=UO2.dlt?, outdlt=imp.?/Delta.imp, inE=UO2.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5, 6, 7]} cols= {1: [1, 2, 3, 4, 5, 6, 7]} allcols= [1 2 3 4 5 6 7] noccur= [1 1 1 1 1 1 1] icix=1 reading from: UO2.dlt1 cols= [1, 2, 3, 4, 5, 6, 7] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5, 6, 7] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-12.18701706 -12.11634745 -12.24019976 -11.33372611 -11.18536577 -11.32495628 -11.35966128] Edc= [ 11.7 11.7 11.7 11.7 11.7 11.7 11.7] ncorr= 2.18569469183 /home/haule/dmft_w2k/bin/sgather.py case=UO2, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5, 6, 7]} cols= {1: [1, 2, 3, 4, 5, 6, 7]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5, 6, 7] ------- 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= [13.48125251457896, 15.96797719353818, 13.38676158874306, 17.069365733097289, 16.782621427558311, 16.824781800401318, 16.899414362656039] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.48125251457896, 15.96797719353818, 13.38676158874306, 17.069365733097289, 16.782621427558311, 16.824781800401318, 16.899414362656039] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO2 lcore mixer: /home/haule/wien_mpi_09/x -f UO2 mixer ------- LDA(charge) step 0 16 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO2 lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO2 lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO2 lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.48125251457896, 15.96797719353818, 13.38676158874306, 17.069365733097289, 16.782621427558311, 16.824781800401318, 16.899414362656039] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO2 lcore mixer: /home/haule/wien_mpi_09/x -f UO2 mixer ------- LDA(charge) step 1 16 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO2 lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO2 lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO2 lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.48125251457896, 15.96797719353818, 13.38676158874306, 17.069365733097289, 16.782621427558311, 16.824781800401318, 16.899414362656039] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO2 lcore mixer: /home/haule/wien_mpi_09/x -f UO2 mixer ------- LDA(charge) step 2 16 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO2 lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO2 lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO2 lapwso ********------ parameter change ------*********** iparams0 = {'Nmax': [1000, '# Maximum perturbation order allowed'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'exe': ['ctqmc', '# Name of the executable'], 'tsample': [100, '# How often to record measurements'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'BathProbability': ['1 1', '# What is probability to create a kink in each bath'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'Ncout': [100000, '# How often to print out info'], 'J': [0.59999999999999998, '# J'], 'M': [10000000.0, '# Total number of Monte Carlo steps'], 'nc': [[0, 1, 2, 3, 4], '# Impurity occupancies taken into account'], 'atom_Nmax': [41, '# Maximun atomic states kept in the cix file'], 'beta': [100, '# Inverse temperature'], 'U': [8.0, '# Coulomb repulsion (F0)'], 'nf0': [2.0, '# nominal valence of the ion'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed'], 'LazyTrace': [1, '# Speeds up the calculation'], 'aom': [5, '# Number of frequency points used to determin the value of sigma at nom'], 'sderiv': [0.002, '# Maximum derivative mismatch accepted for tail concatenation']} /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.48125251457896, 15.96797719353818, 13.38676158874306, 17.069365733097289, 16.782621427558311, 16.824781800401318, 16.899414362656039] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] Running ---- ksum ----- /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft dmft1.def >> dmft1_info.out 0.01user 0.01system 0:14.19elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+88outputs (0major+1899minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 1.0 case=UO2, indlt=UO2.dlt?, outdlt=imp.?/Delta.imp, inE=UO2.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5, 6, 7]} cols= {1: [1, 2, 3, 4, 5, 6, 7]} allcols= [1 2 3 4 5 6 7] noccur= [1 1 1 1 1 1 1] icix=1 reading from: UO2.dlt1 cols= [1, 2, 3, 4, 5, 6, 7] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5, 6, 7] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-12.17555704 -12.10520228 -12.22880021 -11.32244498 -11.17433617 -11.31406249 -11.34839358] Edc= [ 11.7 11.7 11.7 11.7 11.7 11.7 11.7] ncorr= 2.18222411846 /home/haule/dmft_w2k/bin/sgather.py case=UO2, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5, 6, 7]} cols= {1: [1, 2, 3, 4, 5, 6, 7]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5, 6, 7] ------- 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= [13.47604165697906, 15.96490440995125, 13.38175441702262, 17.065329882791751, 16.77834837302731, 16.82034089421764, 16.89487647050457] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.47604165697906, 15.96490440995125, 13.38175441702262, 17.065329882791751, 16.77834837302731, 16.82034089421764, 16.89487647050457] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO2 lcore mixer: /home/haule/wien_mpi_09/x -f UO2 mixer ------- LDA(charge) step 0 17 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO2 lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO2 lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO2 lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.47604165697906, 15.96490440995125, 13.38175441702262, 17.065329882791751, 16.77834837302731, 16.82034089421764, 16.89487647050457] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO2 lcore mixer: /home/haule/wien_mpi_09/x -f UO2 mixer ------- LDA(charge) step 1 17 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO2 lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO2 lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO2 lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.47604165697906, 15.96490440995125, 13.38175441702262, 17.065329882791751, 16.77834837302731, 16.82034089421764, 16.89487647050457] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO2 lcore mixer: /home/haule/wien_mpi_09/x -f UO2 mixer ------- LDA(charge) step 2 17 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO2 lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO2 lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO2 lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.47604165697906, 15.96490440995125, 13.38175441702262, 17.065329882791751, 16.77834837302731, 16.82034089421764, 16.89487647050457] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO2 lcore mixer: /home/haule/wien_mpi_09/x -f UO2 mixer ------- LDA(charge) step 3 17 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO2 lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO2 lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO2 lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.47604165697906, 15.96490440995125, 13.38175441702262, 17.065329882791751, 16.77834837302731, 16.82034089421764, 16.89487647050457] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO2 lcore mixer: /home/haule/wien_mpi_09/x -f UO2 mixer ------- LDA(charge) step 4 17 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO2 lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO2 lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO2 lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.47604165697906, 15.96490440995125, 13.38175441702262, 17.065329882791751, 16.77834837302731, 16.82034089421764, 16.89487647050457] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO2 lcore mixer: /home/haule/wien_mpi_09/x -f UO2 mixer ------- LDA(charge) step 5 17 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO2 lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO2 lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO2 lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.47604165697906, 15.96490440995125, 13.38175441702262, 17.065329882791751, 16.77834837302731, 16.82034089421764, 16.89487647050457] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO2 lcore mixer: /home/haule/wien_mpi_09/x -f UO2 mixer ------- LDA(charge) step 6 17 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO2 lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO2 lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO2 lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.47604165697906, 15.96490440995125, 13.38175441702262, 17.065329882791751, 16.77834837302731, 16.82034089421764, 16.89487647050457] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO2 lcore mixer: /home/haule/wien_mpi_09/x -f UO2 mixer ------- LDA(charge) step 7 17 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO2 lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO2 lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO2 lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.47604165697906, 15.96490440995125, 13.38175441702262, 17.065329882791751, 16.77834837302731, 16.82034089421764, 16.89487647050457] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO2 lcore mixer: /home/haule/wien_mpi_09/x -f UO2 mixer ------- LDA(charge) step 8 17 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO2 lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO2 lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO2 lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.47604165697906, 15.96490440995125, 13.38175441702262, 17.065329882791751, 16.77834837302731, 16.82034089421764, 16.89487647050457] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO2 lcore mixer: /home/haule/wien_mpi_09/x -f UO2 mixer ------- LDA(charge) step 9 17 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO2 lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO2 lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO2 lapwso ********------ parameter change ------*********** iparams0 = {'Nmax': [1000, '# Maximum perturbation order allowed'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'exe': ['ctqmc', '# Name of the executable'], 'tsample': [100, '# How often to record measurements'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'BathProbability': ['1 1', '# What is probability to create a kink in each bath'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'Ncout': [100000, '# How often to print out info'], 'J': [0.59999999999999998, '# J'], 'M': [10000000.0, '# Total number of Monte Carlo steps'], 'nc': [[0, 1, 2, 3, 4], '# Impurity occupancies taken into account'], 'atom_Nmax': [41, '# Maximun atomic states kept in the cix file'], 'beta': [100, '# Inverse temperature'], 'U': [8.0, '# Coulomb repulsion (F0)'], 'nf0': [2.0, '# nominal valence of the ion'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed'], 'LazyTrace': [1, '# Speeds up the calculation'], 'aom': [5, '# Number of frequency points used to determin the value of sigma at nom'], 'sderiv': [0.002, '# Maximum derivative mismatch accepted for tail concatenation']} /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.47604165697906, 15.96490440995125, 13.38175441702262, 17.065329882791751, 16.77834837302731, 16.82034089421764, 16.89487647050457] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] Running ---- ksum ----- /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft dmft1.def >> dmft1_info.out 0.01user 0.00system 0:13.88elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+128outputs (0major+1902minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 1.0 case=UO2, indlt=UO2.dlt?, outdlt=imp.?/Delta.imp, inE=UO2.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5, 6, 7]} cols= {1: [1, 2, 3, 4, 5, 6, 7]} allcols= [1 2 3 4 5 6 7] noccur= [1 1 1 1 1 1 1] icix=1 reading from: UO2.dlt1 cols= [1, 2, 3, 4, 5, 6, 7] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5, 6, 7] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-12.18559284 -12.11496638 -12.23881225 -11.33227941 -11.18400619 -11.32378297 -11.35818262] Edc= [ 11.7 11.7 11.7 11.7 11.7 11.7 11.7] ncorr= 2.18221052352 /home/haule/dmft_w2k/bin/sgather.py case=UO2, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5, 6, 7]} cols= {1: [1, 2, 3, 4, 5, 6, 7]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5, 6, 7] ------- 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= [13.479637401622041, 15.96871631983768, 13.386070465310199, 17.0690931929126, 16.78213745634709, 16.82406473108243, 16.89856841265463] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.479637401622041, 15.96871631983768, 13.386070465310199, 17.0690931929126, 16.78213745634709, 16.82406473108243, 16.89856841265463] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO2 lcore mixer: /home/haule/wien_mpi_09/x -f UO2 mixer ------- LDA(charge) step 0 18 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO2 lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO2 lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO2 lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.479637401622041, 15.96871631983768, 13.386070465310199, 17.0690931929126, 16.78213745634709, 16.82406473108243, 16.89856841265463] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO2 lcore mixer: /home/haule/wien_mpi_09/x -f UO2 mixer ------- LDA(charge) step 1 18 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO2 lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO2 lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO2 lapwso ********------ parameter change ------*********** iparams0 = {'Nmax': [1000, '# Maximum perturbation order allowed'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'exe': ['ctqmc', '# Name of the executable'], 'tsample': [100, '# How often to record measurements'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'BathProbability': ['1 1', '# What is probability to create a kink in each bath'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'Ncout': [100000, '# How often to print out info'], 'J': [0.59999999999999998, '# J'], 'M': [10000000.0, '# Total number of Monte Carlo steps'], 'nc': [[0, 1, 2, 3, 4], '# Impurity occupancies taken into account'], 'atom_Nmax': [41, '# Maximun atomic states kept in the cix file'], 'beta': [100, '# Inverse temperature'], 'U': [8.0, '# Coulomb repulsion (F0)'], 'nf0': [2.0, '# nominal valence of the ion'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed'], 'LazyTrace': [1, '# Speeds up the calculation'], 'aom': [5, '# Number of frequency points used to determin the value of sigma at nom'], 'sderiv': [0.002, '# Maximum derivative mismatch accepted for tail concatenation']} /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.479637401622041, 15.96871631983768, 13.386070465310199, 17.0690931929126, 16.78213745634709, 16.82406473108243, 16.89856841265463] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] Running ---- ksum ----- /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft dmft1.def >> dmft1_info.out 0.01user 0.01system 0:13.95elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+160outputs (0major+1900minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 1.0 case=UO2, indlt=UO2.dlt?, outdlt=imp.?/Delta.imp, inE=UO2.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5, 6, 7]} cols= {1: [1, 2, 3, 4, 5, 6, 7]} allcols= [1 2 3 4 5 6 7] noccur= [1 1 1 1 1 1 1] icix=1 reading from: UO2.dlt1 cols= [1, 2, 3, 4, 5, 6, 7] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5, 6, 7] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-12.18492517 -12.11439003 -12.238048 -11.33169218 -11.18347601 -11.32322233 -11.35770592] Edc= [ 11.7 11.7 11.7 11.7 11.7 11.7 11.7] ncorr= 2.18349760133 /home/haule/dmft_w2k/bin/sgather.py case=UO2, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5, 6, 7]} cols= {1: [1, 2, 3, 4, 5, 6, 7]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5, 6, 7] ------- 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= [13.47895612543341, 15.96998579748171, 13.386149122282649, 17.069066203445061, 16.781647373491179, 16.823388918445008, 16.898037941316151] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.47895612543341, 15.96998579748171, 13.386149122282649, 17.069066203445061, 16.781647373491179, 16.823388918445008, 16.898037941316151] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO2 lcore mixer: /home/haule/wien_mpi_09/x -f UO2 mixer ------- LDA(charge) step 0 19 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO2 lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO2 lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO2 lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.47895612543341, 15.96998579748171, 13.386149122282649, 17.069066203445061, 16.781647373491179, 16.823388918445008, 16.898037941316151] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO2 lcore mixer: /home/haule/wien_mpi_09/x -f UO2 mixer ------- LDA(charge) step 1 19 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO2 lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO2 lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO2 lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.47895612543341, 15.96998579748171, 13.386149122282649, 17.069066203445061, 16.781647373491179, 16.823388918445008, 16.898037941316151] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO2 lcore mixer: /home/haule/wien_mpi_09/x -f UO2 mixer ------- LDA(charge) step 2 19 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO2 lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO2 lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO2 lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.47895612543341, 15.96998579748171, 13.386149122282649, 17.069066203445061, 16.781647373491179, 16.823388918445008, 16.898037941316151] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO2 lcore mixer: /home/haule/wien_mpi_09/x -f UO2 mixer ------- LDA(charge) step 3 19 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO2 lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO2 lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO2 lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.47895612543341, 15.96998579748171, 13.386149122282649, 17.069066203445061, 16.781647373491179, 16.823388918445008, 16.898037941316151] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO2 lcore mixer: /home/haule/wien_mpi_09/x -f UO2 mixer ------- LDA(charge) step 4 19 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO2 lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO2 lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO2 lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.47895612543341, 15.96998579748171, 13.386149122282649, 17.069066203445061, 16.781647373491179, 16.823388918445008, 16.898037941316151] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO2 lcore mixer: /home/haule/wien_mpi_09/x -f UO2 mixer ------- LDA(charge) step 5 19 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO2 lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO2 lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO2 lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.47895612543341, 15.96998579748171, 13.386149122282649, 17.069066203445061, 16.781647373491179, 16.823388918445008, 16.898037941316151] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO2 lcore mixer: /home/haule/wien_mpi_09/x -f UO2 mixer ------- LDA(charge) step 6 19 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO2 lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO2 lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO2 lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.47895612543341, 15.96998579748171, 13.386149122282649, 17.069066203445061, 16.781647373491179, 16.823388918445008, 16.898037941316151] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO2 lcore mixer: /home/haule/wien_mpi_09/x -f UO2 mixer ------- LDA(charge) step 7 19 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO2 lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO2 lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO2 lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.47895612543341, 15.96998579748171, 13.386149122282649, 17.069066203445061, 16.781647373491179, 16.823388918445008, 16.898037941316151] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO2 lcore mixer: /home/haule/wien_mpi_09/x -f UO2 mixer ------- LDA(charge) step 8 19 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO2 lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO2 lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO2 lapwso /home/haule/dmft_w2k/bin/ssplit.py -n 150 -t 300 case=UO2, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [13.47895612543341, 15.96998579748171, 13.386149122282649, 17.069066203445061, 16.781647373491179, 16.823388918445008, 16.898037941316151] Edc= [11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999, 11.699999999999999] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5, 6, 7] dmft2: /usr/bin/time /opt/mpich2/gnu/bin/mpiexec -port 21654 -np 100 -machinefile /tmp/31654.1.wp12_hp/machines -env OMP_NUM_THREADS 1 -envlist LD_LIBRARY_PATH,SCRATCH,WIEN_DMFT_ROOT,PYTHONPATH,WIENROOT ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien_mpi_09/x -f UO2 lcore mixer: /home/haule/wien_mpi_09/x -f UO2 mixer ------- LDA(charge) step 9 19 done --------- lapw0: /home/haule/wien_mpi_09/x -p -f UO2 lapw0 lapw1: /home/haule/wien_mpi_09/x -p -f UO2 lapw1 lapwso: /home/haule/wien_mpi_09/x -p -f UO2 lapwso