********------ parameter change ------*********** ntail = 300 ********------ parameter change ------*********** finish = 20 ********------ parameter change ------*********** solver = CTQMC ********------ parameter change ------*********** wbroad = 0.005 ********------ parameter change ------*********** max_lda_iterations = 20 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [[0.73909999999999998, 0.80464999999999998], '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [4.9000000000000004, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2625, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} ********------ parameter change ------*********** kbroad = 0.1 ********------ parameter change ------*********** fh_info = ***** Reading Structure file ***** Number of sorts, nat= 3 unit vectors (a,b,c) are 7.488043 7.488043 24.598197 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= Ba Znuc= 56.0 Rmt= 2.5 RotLoc= [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] ----------------------------------------------------------- ---------- atom type 1 ------------ iatnr= -2 Position inside the unit cell, pos= [0.5, 0.0, 0.25] Number of atoms of this type, mult= 2 Symmetry of the atom, isplit= -2 *** Equivalent atoms *** iatnr= -2 pos= [0.5, 0.0, 0.75] --------- Information about the current type ------------- aname= Fe Znuc= 26.0 Rmt= 2.39 RotLoc= [[0.70710680000000004, -0.70710680000000004, 0.0], [0.70710680000000004, 0.70710680000000004, 0.0], [0.0, 0.0, 1.0]] ----------------------------------------------------------- ---------- atom type 2 ------------ iatnr= -3 Position inside the unit cell, pos= [0.0, 0.0, 0.35449999999999998] Number of atoms of this type, mult= 2 Symmetry of the atom, isplit= -2 *** Equivalent atoms *** iatnr= -3 pos= [0.0, 0.0, 0.64549999999999996] --------- Information about the current type ------------- aname= As Znuc= 33.0 Rmt= 2.12 RotLoc= [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] ----------------------------------------------------------- Z= [56.0, 26.0, 26.0, 33.0, 33.0] Znucs= {1: 26, 2: 26} iSiginds= {0: [[1, 0, 0, 0, 0], [0, 2, 0, 0, 0], [0, 0, 3, 0, 0], [0, 0, 0, 4, 0], [0, 0, 0, 0, 5]]} Impurity-lattice connection: icols_ind= {0: [1, 2]} --------- Preparing GF calculation --------- /home/haule/dmft_w2k/bin/x_dmft.py -d dmft0 >> dmft0_info.out 2>&1 --------- Preparing GF calculation --------- /home/haule/dmft_w2k/bin/x_dmft.py -d dmft1 >> dmft1_info.out 2>&1 --------- Preparing CHR calculation --------- /home/haule/dmft_w2k/bin/x_dmft.py -d -m 1 -x 1.0 dmft2 >> ksum_info.out 2>&1 lapw0: /home/haule/wien/x -f BFA lapw0 lapw1: /home/haule/wien/x -f BFA lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 200 -t 300 case=BFA, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.306781060842599, 25.561664011896539, 25.509643891224631, 25.511446884776859, 25.309365893259599] Edc= [25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20968 -np 64 -machinefile /tmp/45968.1.wp7_hp/machines ./dmft dmft1.def >> dmft1_info.out 0.00user 0.02system 0:09.05elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+2887minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 1.0 case=BFA, indlt=BFA.dlt?, outdlt=imp.?/Delta.imp, inE=BFA.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: BFA.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: BFA.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.10075098 -26.04991835 -25.98002521 -25.97335478 -26.04155477] Edc= [ 25.0203125 25.0203125 25.0203125 25.0203125 25.0203125] ncorr= 6.19470649363 /home/haule/dmft_w2k/bin/sgather.py case=BFA, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.1.1'] saverage.py -o sig.inp sig.inp.1.1 /bin/sh: saverage.py: command not found /home/haule/dmft_w2k/bin/ssplit.py -n 200 -t 300 case=BFA, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.296168857367679, 25.548577428786459, 25.506647803769841, 25.50812353612864, 25.307430569202971] Edc= [25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20968 -np 64 -machinefile /tmp/45968.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f BFA lcore mixer: /home/haule/wien/x -f BFA mixer ------- LDA(charge) step 0 0 done --------- lapw0: /home/haule/wien/x -f BFA lapw0 lapw1: /home/haule/wien/x -f BFA lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 200 -t 300 case=BFA, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.296168857367679, 25.548577428786459, 25.506647803769841, 25.50812353612864, 25.307430569202971] Edc= [25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20968 -np 64 -machinefile /tmp/45968.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f BFA lcore mixer: /home/haule/wien/x -f BFA mixer ------- LDA(charge) step 1 0 done --------- lapw0: /home/haule/wien/x -f BFA lapw0 lapw1: /home/haule/wien/x -f BFA lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 200 -t 300 case=BFA, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.296168857367679, 25.548577428786459, 25.506647803769841, 25.50812353612864, 25.307430569202971] Edc= [25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20968 -np 64 -machinefile /tmp/45968.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f BFA lcore mixer: /home/haule/wien/x -f BFA mixer ------- LDA(charge) step 2 0 done --------- lapw0: /home/haule/wien/x -f BFA lapw0 lapw1: /home/haule/wien/x -f BFA lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 200 -t 300 case=BFA, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.296168857367679, 25.548577428786459, 25.506647803769841, 25.50812353612864, 25.307430569202971] Edc= [25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20968 -np 64 -machinefile /tmp/45968.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f BFA lcore mixer: /home/haule/wien/x -f BFA mixer ------- LDA(charge) step 3 0 done --------- lapw0: /home/haule/wien/x -f BFA lapw0 lapw1: /home/haule/wien/x -f BFA lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 200 -t 300 case=BFA, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.296168857367679, 25.548577428786459, 25.506647803769841, 25.50812353612864, 25.307430569202971] Edc= [25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20968 -np 64 -machinefile /tmp/45968.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f BFA lcore mixer: /home/haule/wien/x -f BFA mixer ------- LDA(charge) step 4 0 done --------- lapw0: /home/haule/wien/x -f BFA lapw0 lapw1: /home/haule/wien/x -f BFA lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 200 -t 300 case=BFA, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.296168857367679, 25.548577428786459, 25.506647803769841, 25.50812353612864, 25.307430569202971] Edc= [25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20968 -np 64 -machinefile /tmp/45968.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f BFA lcore mixer: /home/haule/wien/x -f BFA mixer ------- LDA(charge) step 5 0 done --------- lapw0: /home/haule/wien/x -f BFA lapw0 lapw1: /home/haule/wien/x -f BFA lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 200 -t 300 case=BFA, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.296168857367679, 25.548577428786459, 25.506647803769841, 25.50812353612864, 25.307430569202971] Edc= [25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20968 -np 64 -machinefile /tmp/45968.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f BFA lcore mixer: /home/haule/wien/x -f BFA mixer ------- LDA(charge) step 6 0 done --------- lapw0: /home/haule/wien/x -f BFA lapw0 lapw1: /home/haule/wien/x -f BFA lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 200 -t 300 case=BFA, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.296168857367679, 25.548577428786459, 25.506647803769841, 25.50812353612864, 25.307430569202971] Edc= [25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20968 -np 64 -machinefile /tmp/45968.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f BFA lcore mixer: /home/haule/wien/x -f BFA mixer ------- LDA(charge) step 7 0 done --------- lapw0: /home/haule/wien/x -f BFA lapw0 lapw1: /home/haule/wien/x -f BFA lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 200 -t 300 case=BFA, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.296168857367679, 25.548577428786459, 25.506647803769841, 25.50812353612864, 25.307430569202971] Edc= [25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20968 -np 64 -machinefile /tmp/45968.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f BFA lcore mixer: /home/haule/wien/x -f BFA mixer ------- LDA(charge) step 8 0 done --------- lapw0: /home/haule/wien/x -f BFA lapw0 lapw1: /home/haule/wien/x -f BFA lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 200 -t 300 case=BFA, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.296168857367679, 25.548577428786459, 25.506647803769841, 25.50812353612864, 25.307430569202971] Edc= [25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20968 -np 64 -machinefile /tmp/45968.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f BFA lcore mixer: /home/haule/wien/x -f BFA mixer ------- LDA(charge) step 9 0 done --------- lapw0: /home/haule/wien/x -f BFA lapw0 lapw1: /home/haule/wien/x -f BFA lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 200 -t 300 case=BFA, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.296168857367679, 25.548577428786459, 25.506647803769841, 25.50812353612864, 25.307430569202971] Edc= [25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20968 -np 64 -machinefile /tmp/45968.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f BFA lcore mixer: /home/haule/wien/x -f BFA mixer ------- LDA(charge) step 10 0 done --------- lapw0: /home/haule/wien/x -f BFA lapw0 lapw1: /home/haule/wien/x -f BFA lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 200 -t 300 case=BFA, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.296168857367679, 25.548577428786459, 25.506647803769841, 25.50812353612864, 25.307430569202971] Edc= [25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20968 -np 64 -machinefile /tmp/45968.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f BFA lcore mixer: /home/haule/wien/x -f BFA mixer ------- LDA(charge) step 11 0 done --------- lapw0: /home/haule/wien/x -f BFA lapw0 lapw1: /home/haule/wien/x -f BFA lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 200 -t 300 case=BFA, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.296168857367679, 25.548577428786459, 25.506647803769841, 25.50812353612864, 25.307430569202971] Edc= [25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20968 -np 64 -machinefile /tmp/45968.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f BFA lcore mixer: /home/haule/wien/x -f BFA mixer ------- LDA(charge) step 12 0 done --------- lapw0: /home/haule/wien/x -f BFA lapw0 lapw1: /home/haule/wien/x -f BFA lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 200 -t 300 case=BFA, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.296168857367679, 25.548577428786459, 25.506647803769841, 25.50812353612864, 25.307430569202971] Edc= [25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20968 -np 64 -machinefile /tmp/45968.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f BFA lcore mixer: /home/haule/wien/x -f BFA mixer ------- LDA(charge) step 13 0 done --------- lapw0: /home/haule/wien/x -f BFA lapw0 lapw1: /home/haule/wien/x -f BFA lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [[0.73909999999999998, 0.80464999999999998], '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [4.9000000000000004, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2625, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/haule/dmft_w2k/bin/ssplit.py -n 200 -t 300 case=BFA, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.296168857367679, 25.548577428786459, 25.506647803769841, 25.50812353612864, 25.307430569202971] Edc= [25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20968 -np 64 -machinefile /tmp/45968.1.wp7_hp/machines ./dmft dmft1.def >> dmft1_info.out 0.00user 0.01system 0:11.61elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+2886minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 1.0 case=BFA, indlt=BFA.dlt?, outdlt=imp.?/Delta.imp, inE=BFA.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: BFA.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: BFA.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.10350164 -26.05260749 -25.9799744 -25.97329836 -26.0430338 ] Edc= [ 25.0203125 25.0203125 25.0203125 25.0203125 25.0203125] ncorr= 6.19508011331 /home/haule/dmft_w2k/bin/sgather.py case=BFA, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.2.1'] saverage.py -o sig.inp sig.inp.2.1 /bin/sh: saverage.py: command not found /home/haule/dmft_w2k/bin/ssplit.py -n 200 -t 300 case=BFA, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.308718356630521, 25.56639149836586, 25.5150312509363, 25.514572419585569, 25.308875316900082] Edc= [25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20968 -np 64 -machinefile /tmp/45968.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f BFA lcore mixer: /home/haule/wien/x -f BFA mixer ------- LDA(charge) step 0 1 done --------- lapw0: /home/haule/wien/x -f BFA lapw0 lapw1: /home/haule/wien/x -f BFA lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 200 -t 300 case=BFA, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.308718356630521, 25.56639149836586, 25.5150312509363, 25.514572419585569, 25.308875316900082] Edc= [25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20968 -np 64 -machinefile /tmp/45968.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f BFA lcore mixer: /home/haule/wien/x -f BFA mixer ------- LDA(charge) step 1 1 done --------- lapw0: /home/haule/wien/x -f BFA lapw0 lapw1: /home/haule/wien/x -f BFA lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 200 -t 300 case=BFA, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.308718356630521, 25.56639149836586, 25.5150312509363, 25.514572419585569, 25.308875316900082] Edc= [25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20968 -np 64 -machinefile /tmp/45968.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f BFA lcore mixer: /home/haule/wien/x -f BFA mixer ------- LDA(charge) step 2 1 done --------- lapw0: /home/haule/wien/x -f BFA lapw0 lapw1: /home/haule/wien/x -f BFA lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 200 -t 300 case=BFA, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.308718356630521, 25.56639149836586, 25.5150312509363, 25.514572419585569, 25.308875316900082] Edc= [25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20968 -np 64 -machinefile /tmp/45968.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f BFA lcore mixer: /home/haule/wien/x -f BFA mixer ------- LDA(charge) step 3 1 done --------- lapw0: /home/haule/wien/x -f BFA lapw0 lapw1: /home/haule/wien/x -f BFA lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 200 -t 300 case=BFA, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.308718356630521, 25.56639149836586, 25.5150312509363, 25.514572419585569, 25.308875316900082] Edc= [25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20968 -np 64 -machinefile /tmp/45968.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f BFA lcore mixer: /home/haule/wien/x -f BFA mixer ------- LDA(charge) step 4 1 done --------- lapw0: /home/haule/wien/x -f BFA lapw0 lapw1: /home/haule/wien/x -f BFA lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 200 -t 300 case=BFA, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.308718356630521, 25.56639149836586, 25.5150312509363, 25.514572419585569, 25.308875316900082] Edc= [25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20968 -np 64 -machinefile /tmp/45968.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f BFA lcore mixer: /home/haule/wien/x -f BFA mixer ------- LDA(charge) step 5 1 done --------- lapw0: /home/haule/wien/x -f BFA lapw0 lapw1: /home/haule/wien/x -f BFA lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 200 -t 300 case=BFA, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.308718356630521, 25.56639149836586, 25.5150312509363, 25.514572419585569, 25.308875316900082] Edc= [25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20968 -np 64 -machinefile /tmp/45968.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f BFA lcore mixer: /home/haule/wien/x -f BFA mixer ------- LDA(charge) step 6 1 done --------- lapw0: /home/haule/wien/x -f BFA lapw0 lapw1: /home/haule/wien/x -f BFA lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 200 -t 300 case=BFA, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.308718356630521, 25.56639149836586, 25.5150312509363, 25.514572419585569, 25.308875316900082] Edc= [25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20968 -np 64 -machinefile /tmp/45968.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f BFA lcore mixer: /home/haule/wien/x -f BFA mixer ------- LDA(charge) step 7 1 done --------- lapw0: /home/haule/wien/x -f BFA lapw0 lapw1: /home/haule/wien/x -f BFA lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 200 -t 300 case=BFA, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.308718356630521, 25.56639149836586, 25.5150312509363, 25.514572419585569, 25.308875316900082] Edc= [25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20968 -np 64 -machinefile /tmp/45968.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f BFA lcore mixer: /home/haule/wien/x -f BFA mixer ------- LDA(charge) step 8 1 done --------- lapw0: /home/haule/wien/x -f BFA lapw0 lapw1: /home/haule/wien/x -f BFA lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 200 -t 300 case=BFA, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.308718356630521, 25.56639149836586, 25.5150312509363, 25.514572419585569, 25.308875316900082] Edc= [25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20968 -np 64 -machinefile /tmp/45968.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f BFA lcore mixer: /home/haule/wien/x -f BFA mixer ------- LDA(charge) step 9 1 done --------- lapw0: /home/haule/wien/x -f BFA lapw0 lapw1: /home/haule/wien/x -f BFA lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 200 -t 300 case=BFA, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.308718356630521, 25.56639149836586, 25.5150312509363, 25.514572419585569, 25.308875316900082] Edc= [25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20968 -np 64 -machinefile /tmp/45968.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f BFA lcore mixer: /home/haule/wien/x -f BFA mixer ------- LDA(charge) step 10 1 done --------- lapw0: /home/haule/wien/x -f BFA lapw0 lapw1: /home/haule/wien/x -f BFA lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 200 -t 300 case=BFA, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.308718356630521, 25.56639149836586, 25.5150312509363, 25.514572419585569, 25.308875316900082] Edc= [25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20968 -np 64 -machinefile /tmp/45968.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f BFA lcore mixer: /home/haule/wien/x -f BFA mixer ------- LDA(charge) step 11 1 done --------- lapw0: /home/haule/wien/x -f BFA lapw0 lapw1: /home/haule/wien/x -f BFA lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 200 -t 300 case=BFA, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.308718356630521, 25.56639149836586, 25.5150312509363, 25.514572419585569, 25.308875316900082] Edc= [25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20968 -np 64 -machinefile /tmp/45968.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f BFA lcore mixer: /home/haule/wien/x -f BFA mixer ------- LDA(charge) step 12 1 done --------- lapw0: /home/haule/wien/x -f BFA lapw0 lapw1: /home/haule/wien/x -f BFA lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 200 -t 300 case=BFA, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.308718356630521, 25.56639149836586, 25.5150312509363, 25.514572419585569, 25.308875316900082] Edc= [25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20968 -np 64 -machinefile /tmp/45968.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f BFA lcore mixer: /home/haule/wien/x -f BFA mixer ------- LDA(charge) step 13 1 done --------- lapw0: /home/haule/wien/x -f BFA lapw0 lapw1: /home/haule/wien/x -f BFA lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 200 -t 300 case=BFA, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.308718356630521, 25.56639149836586, 25.5150312509363, 25.514572419585569, 25.308875316900082] Edc= [25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20968 -np 64 -machinefile /tmp/45968.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f BFA lcore mixer: /home/haule/wien/x -f BFA mixer ------- LDA(charge) step 14 1 done --------- lapw0: /home/haule/wien/x -f BFA lapw0 lapw1: /home/haule/wien/x -f BFA lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 200 -t 300 case=BFA, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.308718356630521, 25.56639149836586, 25.5150312509363, 25.514572419585569, 25.308875316900082] Edc= [25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20968 -np 64 -machinefile /tmp/45968.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f BFA lcore mixer: /home/haule/wien/x -f BFA mixer ------- LDA(charge) step 15 1 done --------- lapw0: /home/haule/wien/x -f BFA lapw0 lapw1: /home/haule/wien/x -f BFA lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [[0.73909999999999998, 0.80464999999999998], '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [4.9000000000000004, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2625, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/haule/dmft_w2k/bin/ssplit.py -n 200 -t 300 case=BFA, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.308718356630521, 25.56639149836586, 25.5150312509363, 25.514572419585569, 25.308875316900082] Edc= [25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20968 -np 64 -machinefile /tmp/45968.1.wp7_hp/machines ./dmft dmft1.def >> dmft1_info.out 0.02user 0.00system 0:09.74elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+2877minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 1.0 case=BFA, indlt=BFA.dlt?, outdlt=imp.?/Delta.imp, inE=BFA.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: BFA.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: BFA.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.10089749 -26.05040387 -25.98020626 -25.97353818 -26.04208252] Edc= [ 25.0203125 25.0203125 25.0203125 25.0203125 25.0203125] ncorr= 6.19141645312 /home/haule/dmft_w2k/bin/sgather.py case=BFA, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.3.1'] saverage.py -o sig.inp sig.inp.3.1 /bin/sh: saverage.py: command not found /home/haule/dmft_w2k/bin/ssplit.py -n 200 -t 300 case=BFA, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.300802301408009, 25.554632130583698, 25.511472614350271, 25.509780600053109, 25.310176690404319] Edc= [25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20968 -np 64 -machinefile /tmp/45968.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f BFA lcore mixer: /home/haule/wien/x -f BFA mixer ------- LDA(charge) step 0 2 done --------- lapw0: /home/haule/wien/x -f BFA lapw0 lapw1: /home/haule/wien/x -f BFA lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 200 -t 300 case=BFA, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.300802301408009, 25.554632130583698, 25.511472614350271, 25.509780600053109, 25.310176690404319] Edc= [25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20968 -np 64 -machinefile /tmp/45968.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f BFA lcore mixer: /home/haule/wien/x -f BFA mixer ------- LDA(charge) step 1 2 done --------- lapw0: /home/haule/wien/x -f BFA lapw0 lapw1: /home/haule/wien/x -f BFA lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 200 -t 300 case=BFA, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.300802301408009, 25.554632130583698, 25.511472614350271, 25.509780600053109, 25.310176690404319] Edc= [25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20968 -np 64 -machinefile /tmp/45968.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f BFA lcore mixer: /home/haule/wien/x -f BFA mixer ------- LDA(charge) step 2 2 done --------- lapw0: /home/haule/wien/x -f BFA lapw0 lapw1: /home/haule/wien/x -f BFA lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 200 -t 300 case=BFA, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.300802301408009, 25.554632130583698, 25.511472614350271, 25.509780600053109, 25.310176690404319] Edc= [25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20968 -np 64 -machinefile /tmp/45968.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f BFA lcore mixer: /home/haule/wien/x -f BFA mixer ------- LDA(charge) step 3 2 done --------- lapw0: /home/haule/wien/x -f BFA lapw0 lapw1: /home/haule/wien/x -f BFA lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 200 -t 300 case=BFA, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.300802301408009, 25.554632130583698, 25.511472614350271, 25.509780600053109, 25.310176690404319] Edc= [25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20968 -np 64 -machinefile /tmp/45968.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f BFA lcore mixer: /home/haule/wien/x -f BFA mixer ------- LDA(charge) step 4 2 done --------- lapw0: /home/haule/wien/x -f BFA lapw0 lapw1: /home/haule/wien/x -f BFA lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 200 -t 300 case=BFA, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.300802301408009, 25.554632130583698, 25.511472614350271, 25.509780600053109, 25.310176690404319] Edc= [25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20968 -np 64 -machinefile /tmp/45968.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f BFA lcore mixer: /home/haule/wien/x -f BFA mixer ------- LDA(charge) step 5 2 done --------- lapw0: /home/haule/wien/x -f BFA lapw0 lapw1: /home/haule/wien/x -f BFA lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 200 -t 300 case=BFA, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.300802301408009, 25.554632130583698, 25.511472614350271, 25.509780600053109, 25.310176690404319] Edc= [25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20968 -np 64 -machinefile /tmp/45968.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f BFA lcore mixer: /home/haule/wien/x -f BFA mixer ------- LDA(charge) step 6 2 done --------- lapw0: /home/haule/wien/x -f BFA lapw0 lapw1: /home/haule/wien/x -f BFA lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 200 -t 300 case=BFA, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.300802301408009, 25.554632130583698, 25.511472614350271, 25.509780600053109, 25.310176690404319] Edc= [25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20968 -np 64 -machinefile /tmp/45968.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f BFA lcore mixer: /home/haule/wien/x -f BFA mixer ------- LDA(charge) step 7 2 done --------- lapw0: /home/haule/wien/x -f BFA lapw0 lapw1: /home/haule/wien/x -f BFA lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 200 -t 300 case=BFA, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.300802301408009, 25.554632130583698, 25.511472614350271, 25.509780600053109, 25.310176690404319] Edc= [25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20968 -np 64 -machinefile /tmp/45968.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f BFA lcore mixer: /home/haule/wien/x -f BFA mixer ------- LDA(charge) step 8 2 done --------- lapw0: /home/haule/wien/x -f BFA lapw0 lapw1: /home/haule/wien/x -f BFA lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 200 -t 300 case=BFA, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.300802301408009, 25.554632130583698, 25.511472614350271, 25.509780600053109, 25.310176690404319] Edc= [25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20968 -np 64 -machinefile /tmp/45968.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f BFA lcore mixer: /home/haule/wien/x -f BFA mixer ------- LDA(charge) step 9 2 done --------- lapw0: /home/haule/wien/x -f BFA lapw0 lapw1: /home/haule/wien/x -f BFA lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 200 -t 300 case=BFA, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.300802301408009, 25.554632130583698, 25.511472614350271, 25.509780600053109, 25.310176690404319] Edc= [25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20968 -np 64 -machinefile /tmp/45968.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f BFA lcore mixer: /home/haule/wien/x -f BFA mixer ------- LDA(charge) step 10 2 done --------- lapw0: /home/haule/wien/x -f BFA lapw0 lapw1: /home/haule/wien/x -f BFA lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 200 -t 300 case=BFA, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.300802301408009, 25.554632130583698, 25.511472614350271, 25.509780600053109, 25.310176690404319] Edc= [25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20968 -np 64 -machinefile /tmp/45968.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f BFA lcore mixer: /home/haule/wien/x -f BFA mixer ------- LDA(charge) step 11 2 done --------- lapw0: /home/haule/wien/x -f BFA lapw0 lapw1: /home/haule/wien/x -f BFA lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 200 -t 300 case=BFA, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.300802301408009, 25.554632130583698, 25.511472614350271, 25.509780600053109, 25.310176690404319] Edc= [25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20968 -np 64 -machinefile /tmp/45968.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f BFA lcore mixer: /home/haule/wien/x -f BFA mixer ------- LDA(charge) step 12 2 done --------- lapw0: /home/haule/wien/x -f BFA lapw0 lapw1: /home/haule/wien/x -f BFA lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 200 -t 300 case=BFA, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.300802301408009, 25.554632130583698, 25.511472614350271, 25.509780600053109, 25.310176690404319] Edc= [25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20968 -np 64 -machinefile /tmp/45968.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f BFA lcore mixer: /home/haule/wien/x -f BFA mixer ------- LDA(charge) step 13 2 done --------- lapw0: /home/haule/wien/x -f BFA lapw0 lapw1: /home/haule/wien/x -f BFA lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 200 -t 300 case=BFA, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.300802301408009, 25.554632130583698, 25.511472614350271, 25.509780600053109, 25.310176690404319] Edc= [25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20968 -np 64 -machinefile /tmp/45968.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f BFA lcore mixer: /home/haule/wien/x -f BFA mixer ------- LDA(charge) step 14 2 done --------- lapw0: /home/haule/wien/x -f BFA lapw0 lapw1: /home/haule/wien/x -f BFA lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 200 -t 300 case=BFA, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.300802301408009, 25.554632130583698, 25.511472614350271, 25.509780600053109, 25.310176690404319] Edc= [25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20968 -np 64 -machinefile /tmp/45968.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f BFA lcore mixer: /home/haule/wien/x -f BFA mixer ------- LDA(charge) step 15 2 done --------- lapw0: /home/haule/wien/x -f BFA lapw0 lapw1: /home/haule/wien/x -f BFA lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 200 -t 300 case=BFA, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.300802301408009, 25.554632130583698, 25.511472614350271, 25.509780600053109, 25.310176690404319] Edc= [25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20968 -np 64 -machinefile /tmp/45968.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f BFA lcore mixer: /home/haule/wien/x -f BFA mixer ------- LDA(charge) step 16 2 done --------- lapw0: /home/haule/wien/x -f BFA lapw0 lapw1: /home/haule/wien/x -f BFA lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 200 -t 300 case=BFA, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.300802301408009, 25.554632130583698, 25.511472614350271, 25.509780600053109, 25.310176690404319] Edc= [25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20968 -np 64 -machinefile /tmp/45968.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f BFA lcore mixer: /home/haule/wien/x -f BFA mixer ------- LDA(charge) step 17 2 done --------- lapw0: /home/haule/wien/x -f BFA lapw0 lapw1: /home/haule/wien/x -f BFA lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 200 -t 300 case=BFA, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.300802301408009, 25.554632130583698, 25.511472614350271, 25.509780600053109, 25.310176690404319] Edc= [25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20968 -np 64 -machinefile /tmp/45968.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f BFA lcore mixer: /home/haule/wien/x -f BFA mixer ------- LDA(charge) step 18 2 done --------- lapw0: /home/haule/wien/x -f BFA lapw0 lapw1: /home/haule/wien/x -f BFA lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 200 -t 300 case=BFA, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.300802301408009, 25.554632130583698, 25.511472614350271, 25.509780600053109, 25.310176690404319] Edc= [25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20968 -np 64 -machinefile /tmp/45968.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f BFA lcore mixer: /home/haule/wien/x -f BFA mixer ------- LDA(charge) step 19 2 done --------- lapw0: /home/haule/wien/x -f BFA lapw0 lapw1: /home/haule/wien/x -f BFA lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [[0.73909999999999998, 0.80464999999999998], '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [4.9000000000000004, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2625, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/haule/dmft_w2k/bin/ssplit.py -n 200 -t 300 case=BFA, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.300802301408009, 25.554632130583698, 25.511472614350271, 25.509780600053109, 25.310176690404319] Edc= [25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20968 -np 64 -machinefile /tmp/45968.1.wp7_hp/machines ./dmft dmft1.def >> dmft1_info.out 0.00user 0.00system 0:09.12elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+2894minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 1.0 case=BFA, indlt=BFA.dlt?, outdlt=imp.?/Delta.imp, inE=BFA.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: BFA.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: BFA.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.10258676 -26.0546095 -25.98245373 -25.9757929 -26.04651528] Edc= [ 25.0203125 25.0203125 25.0203125 25.0203125 25.0203125] ncorr= 6.19823754932 /home/haule/dmft_w2k/bin/sgather.py case=BFA, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.4.1'] saverage.py -o sig.inp sig.inp.4.1 /bin/sh: saverage.py: command not found /home/haule/dmft_w2k/bin/ssplit.py -n 200 -t 300 case=BFA, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.307046069590768, 25.562938991356141, 25.511187453050809, 25.513822524237749, 25.308222050601] Edc= [25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20968 -np 64 -machinefile /tmp/45968.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f BFA lcore mixer: /home/haule/wien/x -f BFA mixer ------- LDA(charge) step 0 3 done --------- lapw0: /home/haule/wien/x -f BFA lapw0 lapw1: /home/haule/wien/x -f BFA lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 200 -t 300 case=BFA, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.307046069590768, 25.562938991356141, 25.511187453050809, 25.513822524237749, 25.308222050601] Edc= [25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20968 -np 64 -machinefile /tmp/45968.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f BFA lcore mixer: /home/haule/wien/x -f BFA mixer ------- LDA(charge) step 1 3 done --------- lapw0: /home/haule/wien/x -f BFA lapw0 lapw1: /home/haule/wien/x -f BFA lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 200 -t 300 case=BFA, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.307046069590768, 25.562938991356141, 25.511187453050809, 25.513822524237749, 25.308222050601] Edc= [25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20968 -np 64 -machinefile /tmp/45968.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f BFA lcore mixer: /home/haule/wien/x -f BFA mixer ------- LDA(charge) step 2 3 done --------- lapw0: /home/haule/wien/x -f BFA lapw0 lapw1: /home/haule/wien/x -f BFA lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 200 -t 300 case=BFA, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.307046069590768, 25.562938991356141, 25.511187453050809, 25.513822524237749, 25.308222050601] Edc= [25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20968 -np 64 -machinefile /tmp/45968.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f BFA lcore mixer: /home/haule/wien/x -f BFA mixer ------- LDA(charge) step 3 3 done --------- lapw0: /home/haule/wien/x -f BFA lapw0 lapw1: /home/haule/wien/x -f BFA lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 200 -t 300 case=BFA, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.307046069590768, 25.562938991356141, 25.511187453050809, 25.513822524237749, 25.308222050601] Edc= [25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20968 -np 64 -machinefile /tmp/45968.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f BFA lcore mixer: /home/haule/wien/x -f BFA mixer ------- LDA(charge) step 4 3 done --------- lapw0: /home/haule/wien/x -f BFA lapw0 lapw1: /home/haule/wien/x -f BFA lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 200 -t 300 case=BFA, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.307046069590768, 25.562938991356141, 25.511187453050809, 25.513822524237749, 25.308222050601] Edc= [25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20968 -np 64 -machinefile /tmp/45968.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f BFA lcore mixer: /home/haule/wien/x -f BFA mixer ------- LDA(charge) step 5 3 done --------- lapw0: /home/haule/wien/x -f BFA lapw0 lapw1: /home/haule/wien/x -f BFA lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 200 -t 300 case=BFA, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.307046069590768, 25.562938991356141, 25.511187453050809, 25.513822524237749, 25.308222050601] Edc= [25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20968 -np 64 -machinefile /tmp/45968.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f BFA lcore mixer: /home/haule/wien/x -f BFA mixer ------- LDA(charge) step 6 3 done --------- lapw0: /home/haule/wien/x -f BFA lapw0 lapw1: /home/haule/wien/x -f BFA lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 200 -t 300 case=BFA, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.307046069590768, 25.562938991356141, 25.511187453050809, 25.513822524237749, 25.308222050601] Edc= [25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20968 -np 64 -machinefile /tmp/45968.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f BFA lcore mixer: /home/haule/wien/x -f BFA mixer ------- LDA(charge) step 7 3 done --------- lapw0: /home/haule/wien/x -f BFA lapw0 lapw1: /home/haule/wien/x -f BFA lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 200 -t 300 case=BFA, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.307046069590768, 25.562938991356141, 25.511187453050809, 25.513822524237749, 25.308222050601] Edc= [25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20968 -np 64 -machinefile /tmp/45968.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f BFA lcore mixer: /home/haule/wien/x -f BFA mixer ------- LDA(charge) step 8 3 done --------- lapw0: /home/haule/wien/x -f BFA lapw0 lapw1: /home/haule/wien/x -f BFA lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 200 -t 300 case=BFA, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.307046069590768, 25.562938991356141, 25.511187453050809, 25.513822524237749, 25.308222050601] Edc= [25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20968 -np 64 -machinefile /tmp/45968.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f BFA lcore mixer: /home/haule/wien/x -f BFA mixer ------- LDA(charge) step 9 3 done --------- lapw0: /home/haule/wien/x -f BFA lapw0 lapw1: /home/haule/wien/x -f BFA lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 200 -t 300 case=BFA, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.307046069590768, 25.562938991356141, 25.511187453050809, 25.513822524237749, 25.308222050601] Edc= [25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20968 -np 64 -machinefile /tmp/45968.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f BFA lcore mixer: /home/haule/wien/x -f BFA mixer ------- LDA(charge) step 10 3 done --------- lapw0: /home/haule/wien/x -f BFA lapw0 lapw1: /home/haule/wien/x -f BFA lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 200 -t 300 case=BFA, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.307046069590768, 25.562938991356141, 25.511187453050809, 25.513822524237749, 25.308222050601] Edc= [25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20968 -np 64 -machinefile /tmp/45968.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f BFA lcore mixer: /home/haule/wien/x -f BFA mixer ------- LDA(charge) step 11 3 done --------- lapw0: /home/haule/wien/x -f BFA lapw0 lapw1: /home/haule/wien/x -f BFA lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 200 -t 300 case=BFA, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.307046069590768, 25.562938991356141, 25.511187453050809, 25.513822524237749, 25.308222050601] Edc= [25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20968 -np 64 -machinefile /tmp/45968.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f BFA lcore mixer: /home/haule/wien/x -f BFA mixer ------- LDA(charge) step 12 3 done --------- lapw0: /home/haule/wien/x -f BFA lapw0 lapw1: /home/haule/wien/x -f BFA lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 200 -t 300 case=BFA, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.307046069590768, 25.562938991356141, 25.511187453050809, 25.513822524237749, 25.308222050601] Edc= [25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20968 -np 64 -machinefile /tmp/45968.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f BFA lcore mixer: /home/haule/wien/x -f BFA mixer ------- LDA(charge) step 13 3 done --------- lapw0: /home/haule/wien/x -f BFA lapw0 lapw1: /home/haule/wien/x -f BFA lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 200 -t 300 case=BFA, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.307046069590768, 25.562938991356141, 25.511187453050809, 25.513822524237749, 25.308222050601] Edc= [25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20968 -np 64 -machinefile /tmp/45968.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f BFA lcore mixer: /home/haule/wien/x -f BFA mixer ------- LDA(charge) step 14 3 done --------- lapw0: /home/haule/wien/x -f BFA lapw0 lapw1: /home/haule/wien/x -f BFA lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 200 -t 300 case=BFA, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.307046069590768, 25.562938991356141, 25.511187453050809, 25.513822524237749, 25.308222050601] Edc= [25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20968 -np 64 -machinefile /tmp/45968.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f BFA lcore mixer: /home/haule/wien/x -f BFA mixer ------- LDA(charge) step 15 3 done --------- lapw0: /home/haule/wien/x -f BFA lapw0 lapw1: /home/haule/wien/x -f BFA lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 200 -t 300 case=BFA, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.307046069590768, 25.562938991356141, 25.511187453050809, 25.513822524237749, 25.308222050601] Edc= [25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20968 -np 64 -machinefile /tmp/45968.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f BFA lcore mixer: /home/haule/wien/x -f BFA mixer ------- LDA(charge) step 16 3 done --------- lapw0: /home/haule/wien/x -f BFA lapw0 lapw1: /home/haule/wien/x -f BFA lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 200 -t 300 case=BFA, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.307046069590768, 25.562938991356141, 25.511187453050809, 25.513822524237749, 25.308222050601] Edc= [25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20968 -np 64 -machinefile /tmp/45968.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f BFA lcore mixer: /home/haule/wien/x -f BFA mixer ------- LDA(charge) step 17 3 done --------- lapw0: /home/haule/wien/x -f BFA lapw0 lapw1: /home/haule/wien/x -f BFA lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 200 -t 300 case=BFA, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.307046069590768, 25.562938991356141, 25.511187453050809, 25.513822524237749, 25.308222050601] Edc= [25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20968 -np 64 -machinefile /tmp/45968.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f BFA lcore mixer: /home/haule/wien/x -f BFA mixer ------- LDA(charge) step 18 3 done --------- lapw0: /home/haule/wien/x -f BFA lapw0 lapw1: /home/haule/wien/x -f BFA lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 200 -t 300 case=BFA, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.307046069590768, 25.562938991356141, 25.511187453050809, 25.513822524237749, 25.308222050601] Edc= [25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20968 -np 64 -machinefile /tmp/45968.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f BFA lcore mixer: /home/haule/wien/x -f BFA mixer ------- LDA(charge) step 19 3 done --------- lapw0: /home/haule/wien/x -f BFA lapw0 lapw1: /home/haule/wien/x -f BFA lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [[0.73909999999999998, 0.80464999999999998], '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [4.9000000000000004, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2625, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/haule/dmft_w2k/bin/ssplit.py -n 200 -t 300 case=BFA, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.307046069590768, 25.562938991356141, 25.511187453050809, 25.513822524237749, 25.308222050601] Edc= [25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20968 -np 64 -machinefile /tmp/45968.1.wp7_hp/machines ./dmft dmft1.def >> dmft1_info.out 0.00user 0.02system 0:11.66elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+2895minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 1.0 case=BFA, indlt=BFA.dlt?, outdlt=imp.?/Delta.imp, inE=BFA.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: BFA.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: BFA.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.10032904 -26.05100629 -25.98001259 -25.97334051 -26.04270905] Edc= [ 25.0203125 25.0203125 25.0203125 25.0203125 25.0203125] ncorr= 6.19787862899 /home/haule/dmft_w2k/bin/sgather.py case=BFA, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.5.1'] saverage.py -o sig.inp sig.inp.5.1 /bin/sh: saverage.py: command not found /home/haule/dmft_w2k/bin/ssplit.py -n 200 -t 300 case=BFA, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.299970533973202, 25.557921037232219, 25.512249333495571, 25.513384311002291, 25.307307414555591] Edc= [25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20968 -np 64 -machinefile /tmp/45968.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f BFA lcore mixer: /home/haule/wien/x -f BFA mixer ------- LDA(charge) step 0 4 done --------- lapw0: /home/haule/wien/x -f BFA lapw0 lapw1: /home/haule/wien/x -f BFA lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 200 -t 300 case=BFA, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.299970533973202, 25.557921037232219, 25.512249333495571, 25.513384311002291, 25.307307414555591] Edc= [25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20968 -np 64 -machinefile /tmp/45968.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f BFA lcore mixer: /home/haule/wien/x -f BFA mixer ------- LDA(charge) step 1 4 done --------- lapw0: /home/haule/wien/x -f BFA lapw0 lapw1: /home/haule/wien/x -f BFA lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 200 -t 300 case=BFA, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.299970533973202, 25.557921037232219, 25.512249333495571, 25.513384311002291, 25.307307414555591] Edc= [25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20968 -np 64 -machinefile /tmp/45968.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f BFA lcore mixer: /home/haule/wien/x -f BFA mixer ------- LDA(charge) step 2 4 done --------- lapw0: /home/haule/wien/x -f BFA lapw0 lapw1: /home/haule/wien/x -f BFA lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 200 -t 300 case=BFA, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.299970533973202, 25.557921037232219, 25.512249333495571, 25.513384311002291, 25.307307414555591] Edc= [25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20968 -np 64 -machinefile /tmp/45968.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f BFA lcore mixer: /home/haule/wien/x -f BFA mixer ------- LDA(charge) step 3 4 done --------- lapw0: /home/haule/wien/x -f BFA lapw0 lapw1: /home/haule/wien/x -f BFA lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 200 -t 300 case=BFA, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.299970533973202, 25.557921037232219, 25.512249333495571, 25.513384311002291, 25.307307414555591] Edc= [25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20968 -np 64 -machinefile /tmp/45968.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f BFA lcore mixer: /home/haule/wien/x -f BFA mixer ------- LDA(charge) step 4 4 done --------- lapw0: /home/haule/wien/x -f BFA lapw0 lapw1: /home/haule/wien/x -f BFA lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 200 -t 300 case=BFA, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.299970533973202, 25.557921037232219, 25.512249333495571, 25.513384311002291, 25.307307414555591] Edc= [25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20968 -np 64 -machinefile /tmp/45968.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f BFA lcore mixer: /home/haule/wien/x -f BFA mixer ------- LDA(charge) step 5 4 done --------- lapw0: /home/haule/wien/x -f BFA lapw0 lapw1: /home/haule/wien/x -f BFA lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 200 -t 300 case=BFA, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.299970533973202, 25.557921037232219, 25.512249333495571, 25.513384311002291, 25.307307414555591] Edc= [25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20968 -np 64 -machinefile /tmp/45968.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f BFA lcore mixer: /home/haule/wien/x -f BFA mixer ------- LDA(charge) step 6 4 done --------- lapw0: /home/haule/wien/x -f BFA lapw0 lapw1: /home/haule/wien/x -f BFA lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 200 -t 300 case=BFA, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.299970533973202, 25.557921037232219, 25.512249333495571, 25.513384311002291, 25.307307414555591] Edc= [25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20968 -np 64 -machinefile /tmp/45968.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f BFA lcore mixer: /home/haule/wien/x -f BFA mixer ------- LDA(charge) step 7 4 done --------- lapw0: /home/haule/wien/x -f BFA lapw0 lapw1: /home/haule/wien/x -f BFA lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 200 -t 300 case=BFA, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.299970533973202, 25.557921037232219, 25.512249333495571, 25.513384311002291, 25.307307414555591] Edc= [25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20968 -np 64 -machinefile /tmp/45968.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f BFA lcore mixer: /home/haule/wien/x -f BFA mixer ------- LDA(charge) step 8 4 done --------- lapw0: /home/haule/wien/x -f BFA lapw0 lapw1: /home/haule/wien/x -f BFA lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 200 -t 300 case=BFA, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.299970533973202, 25.557921037232219, 25.512249333495571, 25.513384311002291, 25.307307414555591] Edc= [25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20968 -np 64 -machinefile /tmp/45968.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f BFA lcore mixer: /home/haule/wien/x -f BFA mixer ------- LDA(charge) step 9 4 done --------- lapw0: /home/haule/wien/x -f BFA lapw0 lapw1: /home/haule/wien/x -f BFA lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 200 -t 300 case=BFA, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.299970533973202, 25.557921037232219, 25.512249333495571, 25.513384311002291, 25.307307414555591] Edc= [25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20968 -np 64 -machinefile /tmp/45968.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f BFA lcore mixer: /home/haule/wien/x -f BFA mixer ------- LDA(charge) step 10 4 done --------- lapw0: /home/haule/wien/x -f BFA lapw0 lapw1: /home/haule/wien/x -f BFA lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 200 -t 300 case=BFA, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.299970533973202, 25.557921037232219, 25.512249333495571, 25.513384311002291, 25.307307414555591] Edc= [25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20968 -np 64 -machinefile /tmp/45968.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f BFA lcore mixer: /home/haule/wien/x -f BFA mixer ------- LDA(charge) step 11 4 done --------- lapw0: /home/haule/wien/x -f BFA lapw0 lapw1: /home/haule/wien/x -f BFA lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 200 -t 300 case=BFA, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.299970533973202, 25.557921037232219, 25.512249333495571, 25.513384311002291, 25.307307414555591] Edc= [25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20968 -np 64 -machinefile /tmp/45968.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f BFA lcore mixer: /home/haule/wien/x -f BFA mixer ------- LDA(charge) step 12 4 done --------- lapw0: /home/haule/wien/x -f BFA lapw0 lapw1: /home/haule/wien/x -f BFA lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 200 -t 300 case=BFA, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.299970533973202, 25.557921037232219, 25.512249333495571, 25.513384311002291, 25.307307414555591] Edc= [25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20968 -np 64 -machinefile /tmp/45968.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f BFA lcore mixer: /home/haule/wien/x -f BFA mixer ------- LDA(charge) step 13 4 done --------- lapw0: /home/haule/wien/x -f BFA lapw0 lapw1: /home/haule/wien/x -f BFA lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 200 -t 300 case=BFA, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.299970533973202, 25.557921037232219, 25.512249333495571, 25.513384311002291, 25.307307414555591] Edc= [25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20968 -np 64 -machinefile /tmp/45968.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f BFA lcore mixer: /home/haule/wien/x -f BFA mixer ------- LDA(charge) step 14 4 done --------- lapw0: /home/haule/wien/x -f BFA lapw0 lapw1: /home/haule/wien/x -f BFA lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [[0.73909999999999998, 0.80464999999999998], '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [4.9000000000000004, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2625, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/haule/dmft_w2k/bin/ssplit.py -n 200 -t 300 case=BFA, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.299970533973202, 25.557921037232219, 25.512249333495571, 25.513384311002291, 25.307307414555591] Edc= [25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20968 -np 64 -machinefile /tmp/45968.1.wp7_hp/machines ./dmft dmft1.def >> dmft1_info.out 0.01user 0.00system 0:06.91elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+2893minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 1.0 case=BFA, indlt=BFA.dlt?, outdlt=imp.?/Delta.imp, inE=BFA.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: BFA.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: BFA.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.09967862 -26.04951548 -25.97927065 -25.97260334 -26.04117713] Edc= [ 25.0203125 25.0203125 25.0203125 25.0203125 25.0203125] ncorr= 6.19731887425 /home/haule/dmft_w2k/bin/sgather.py case=BFA, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.6.1'] saverage.py -o sig.inp sig.inp.6.1 /bin/sh: saverage.py: command not found /home/haule/dmft_w2k/bin/ssplit.py -n 200 -t 300 case=BFA, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.29940528111074, 25.557780168558569, 25.51199904346069, 25.512069155799239, 25.306067471079171] Edc= [25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20968 -np 64 -machinefile /tmp/45968.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f BFA lcore mixer: /home/haule/wien/x -f BFA mixer ------- LDA(charge) step 0 5 done --------- lapw0: /home/haule/wien/x -f BFA lapw0 lapw1: /home/haule/wien/x -f BFA lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 200 -t 300 case=BFA, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.29940528111074, 25.557780168558569, 25.51199904346069, 25.512069155799239, 25.306067471079171] Edc= [25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20968 -np 64 -machinefile /tmp/45968.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f BFA lcore mixer: /home/haule/wien/x -f BFA mixer ------- LDA(charge) step 1 5 done --------- lapw0: /home/haule/wien/x -f BFA lapw0 lapw1: /home/haule/wien/x -f BFA lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 200 -t 300 case=BFA, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.29940528111074, 25.557780168558569, 25.51199904346069, 25.512069155799239, 25.306067471079171] Edc= [25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20968 -np 64 -machinefile /tmp/45968.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f BFA lcore mixer: /home/haule/wien/x -f BFA mixer ------- LDA(charge) step 2 5 done --------- lapw0: /home/haule/wien/x -f BFA lapw0 lapw1: /home/haule/wien/x -f BFA lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 200 -t 300 case=BFA, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.29940528111074, 25.557780168558569, 25.51199904346069, 25.512069155799239, 25.306067471079171] Edc= [25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20968 -np 64 -machinefile /tmp/45968.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f BFA lcore mixer: /home/haule/wien/x -f BFA mixer ------- LDA(charge) step 3 5 done --------- lapw0: /home/haule/wien/x -f BFA lapw0 lapw1: /home/haule/wien/x -f BFA lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 200 -t 300 case=BFA, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.29940528111074, 25.557780168558569, 25.51199904346069, 25.512069155799239, 25.306067471079171] Edc= [25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20968 -np 64 -machinefile /tmp/45968.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f BFA lcore mixer: /home/haule/wien/x -f BFA mixer ------- LDA(charge) step 4 5 done --------- lapw0: /home/haule/wien/x -f BFA lapw0 lapw1: /home/haule/wien/x -f BFA lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 200 -t 300 case=BFA, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.29940528111074, 25.557780168558569, 25.51199904346069, 25.512069155799239, 25.306067471079171] Edc= [25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20968 -np 64 -machinefile /tmp/45968.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f BFA lcore mixer: /home/haule/wien/x -f BFA mixer ------- LDA(charge) step 5 5 done --------- lapw0: /home/haule/wien/x -f BFA lapw0 lapw1: /home/haule/wien/x -f BFA lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 200 -t 300 case=BFA, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.29940528111074, 25.557780168558569, 25.51199904346069, 25.512069155799239, 25.306067471079171] Edc= [25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20968 -np 64 -machinefile /tmp/45968.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f BFA lcore mixer: /home/haule/wien/x -f BFA mixer ------- LDA(charge) step 6 5 done --------- lapw0: /home/haule/wien/x -f BFA lapw0 lapw1: /home/haule/wien/x -f BFA lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 200 -t 300 case=BFA, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.29940528111074, 25.557780168558569, 25.51199904346069, 25.512069155799239, 25.306067471079171] Edc= [25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20968 -np 64 -machinefile /tmp/45968.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f BFA lcore mixer: /home/haule/wien/x -f BFA mixer ------- LDA(charge) step 7 5 done --------- lapw0: /home/haule/wien/x -f BFA lapw0 lapw1: /home/haule/wien/x -f BFA lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 200 -t 300 case=BFA, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.29940528111074, 25.557780168558569, 25.51199904346069, 25.512069155799239, 25.306067471079171] Edc= [25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20968 -np 64 -machinefile /tmp/45968.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f BFA lcore mixer: /home/haule/wien/x -f BFA mixer ------- LDA(charge) step 8 5 done --------- lapw0: /home/haule/wien/x -f BFA lapw0 lapw1: /home/haule/wien/x -f BFA lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 200 -t 300 case=BFA, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.29940528111074, 25.557780168558569, 25.51199904346069, 25.512069155799239, 25.306067471079171] Edc= [25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20968 -np 64 -machinefile /tmp/45968.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f BFA lcore mixer: /home/haule/wien/x -f BFA mixer ------- LDA(charge) step 9 5 done --------- lapw0: /home/haule/wien/x -f BFA lapw0 lapw1: /home/haule/wien/x -f BFA lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 200 -t 300 case=BFA, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.29940528111074, 25.557780168558569, 25.51199904346069, 25.512069155799239, 25.306067471079171] Edc= [25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20968 -np 64 -machinefile /tmp/45968.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f BFA lcore mixer: /home/haule/wien/x -f BFA mixer ------- LDA(charge) step 10 5 done --------- lapw0: /home/haule/wien/x -f BFA lapw0 lapw1: /home/haule/wien/x -f BFA lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 200 -t 300 case=BFA, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.29940528111074, 25.557780168558569, 25.51199904346069, 25.512069155799239, 25.306067471079171] Edc= [25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20968 -np 64 -machinefile /tmp/45968.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f BFA lcore mixer: /home/haule/wien/x -f BFA mixer ------- LDA(charge) step 11 5 done --------- lapw0: /home/haule/wien/x -f BFA lapw0 lapw1: /home/haule/wien/x -f BFA lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 200 -t 300 case=BFA, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.29940528111074, 25.557780168558569, 25.51199904346069, 25.512069155799239, 25.306067471079171] Edc= [25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20968 -np 64 -machinefile /tmp/45968.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f BFA lcore mixer: /home/haule/wien/x -f BFA mixer ------- LDA(charge) step 12 5 done --------- lapw0: /home/haule/wien/x -f BFA lapw0 lapw1: /home/haule/wien/x -f BFA lapw1 /home/haule/dmft_w2k/bin/ssplit.py -n 200 -t 300 case=BFA, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.29940528111074, 25.557780168558569, 25.51199904346069, 25.512069155799239, 25.306067471079171] Edc= [25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20968 -np 64 -machinefile /tmp/45968.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/haule/wien/x -f BFA lcore mixer: /home/haule/wien/x -f BFA mixer ------- LDA(charge) step 13 5 done --------- lapw0: /home/haule/wien/x -f BFA lapw0 lapw1: /home/haule/wien/x -f BFA lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [200, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [[0.73909999999999998, 0.80464999999999998], '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [4.9000000000000004, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2625, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/haule/dmft_w2k/bin/ssplit.py -n 200 -t 300 case=BFA, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.29940528111074, 25.557780168558569, 25.51199904346069, 25.512069155799239, 25.306067471079171] Edc= [25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20968 -np 64 -machinefile /tmp/45968.1.wp7_hp/machines ./dmft dmft1.def >> dmft1_info.out 0.01user 0.01system 0:06.91elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (0major+2893minor)pagefaults 0swaps /home/haule/dmft_w2k/bin/sjoin.py -m 1.0 case=BFA, indlt=BFA.dlt?, outdlt=imp.?/Delta.imp, inE=BFA.Eimp?, outE=imp.?/Eimp.inp, m_extn= icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} allcols= [1 1 2 2 3 3 4 4 5 5] noccur= [2 2 2 2 2] icix=1 reading from: BFA.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: BFA.dlt2 cols= [1, 2, 3, 4, 5] icix=0 saving into: imp.0/Delta.imp cols= [1, 2, 3, 4, 5] UpdateAtom= False Running ----- impurity solver ----- Taking care of high frequency Eimp= [-26.0994528 -26.05092075 -25.979423 -25.97275993 -26.04265829] Edc= [ 25.0203125 25.0203125 25.0203125 25.0203125 25.0203125] ncorr= 6.19407707457 /home/haule/dmft_w2k/bin/sgather.py case=BFA, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.7.1'] saverage.py -o sig.inp sig.inp.7.1 /bin/sh: saverage.py: command not found /home/haule/dmft_w2k/bin/ssplit.py -n 200 -t 300 case=BFA, nom=200, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.29589196590393, 25.552757378273729, 25.508429976679121, 25.511223338687419, 25.3055673774819] Edc= [25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003, 25.020312500000003] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/10.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port 20968 -np 64 -machinefile /tmp/45968.1.wp7_hp/machines ./dmft2 dmft2.def >> dmft2_info.out