********------ parameter change ------*********** ntail = 300 ********------ parameter change ------*********** finish = 50 ********------ parameter change ------*********** solver = CTQMC ********------ parameter change ------*********** max_lda_iterations = 10 ********------ parameter change ------*********** wbroad = 0.03 ********------ parameter change ------*********** saver = 1.0 ********------ parameter change ------*********** kbroad = 0.15 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [300, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} ********------ parameter change ------*********** fh_info = ***** Reading Structure file ***** Number of sorts, nat= 3 unit vectors (a,b,c) are 7.341249 7.341249 12.14089 angles betwen unit vectors are [ 90. 90. 90.] ---- over all types and atoms ---- ---------- atom type 0 ------------ iatnr= -1 Position inside the unit cell, pos= [0.75, 0.25, 0.5] Number of atoms of this type, mult= 2 Symmetry of the atom, isplit= -2 *** Equivalent atoms *** iatnr= -1 pos= [0.25, 0.75, 0.5] --------- Information about the current type ------------- aname= Fe Znuc= 26.0 Rmt= 2.46 RotLoc= [[0.70710680000000004, -0.70710680000000004, 0.0], [0.70710680000000004, 0.70710680000000004, 0.0], [0.0, 0.0, 1.0]] ----------------------------------------------------------- ---------- atom type 1 ------------ iatnr= -2 Position inside the unit cell, pos= [0.25, 0.25, 0.26200000000000001] Number of atoms of this type, mult= 2 Symmetry of the atom, isplit= -2 *** Equivalent atoms *** iatnr= -2 pos= [0.75, 0.75, 0.73799999999999999] --------- Information about the current type ------------- aname= Ge Znuc= 32.0 Rmt= 2.18 RotLoc= [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] ----------------------------------------------------------- ---------- atom type 2 ------------ iatnr= -3 Position inside the unit cell, pos= [0.25, 0.25, 0.83160000000000001] Number of atoms of this type, mult= 2 Symmetry of the atom, isplit= -2 *** Equivalent atoms *** iatnr= -3 pos= [0.75, 0.75, 0.16839999999999999] --------- Information about the current type ------------- aname= Mg Znuc= 12.0 Rmt= 2.5 RotLoc= [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] ----------------------------------------------------------- Z= [26.0, 26.0, 32.0, 32.0, 12.0, 12.0] Znucs= {1: 26, 2: 26} iSiginds= {0: [[1, 0, 0, 0, 0], [0, 2, 0, 0, 0], [0, 0, 3, 0, 0], [0, 0, 0, 4, 0], [0, 0, 0, 0, 5]]} Impurity-lattice connection: icols_ind= {0: [1, 2]} --------- Preparing GF calculation --------- /home/yinzping/dmft_w2k_axis3/bin/x_dmft.py -d dmft0 >> dmft0_info.out 2>&1 --------- Preparing GF calculation --------- /home/yinzping/dmft_w2k_axis3/bin/x_dmft.py -d dmft1 >> dmft1_info.out 2>&1 --------- Preparing CHR calculation --------- /home/yinzping/dmft_w2k_axis3/bin/x_dmft.py -d -m 1 -x 1.0 -w 1.0 dmft2 >> ksum_info.out 2>&1 lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.167186574658889, 26.191612198754129, 26.225177786038198, 26.22517160643028, 26.20548800641955] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.02user 0.01system 0:25.19elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 2400inputs+152outputs (9major+1128minor)pagefaults 0swaps /home/yinzping/dmft_w2k_axis3/bin/sjoin.py -m 1.0 case=MgFeGe, indlt=MgFeGe.dlt?, outdlt=imp.?/Delta.imp, inE=MgFeGe.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: MgFeGe.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: MgFeGe.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= [-26.9447123 -27.02133577 -26.96985325 -26.96985325 -26.97228109] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.24169236433 /home/yinzping/dmft_w2k_axis3/bin/sgather.py case=MgFeGe, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.1.1'] saverage.py -o sig.inp sig.inp.1.1 files to average over: ['sig.inp.1.1'] output: sig.inp s_oo= [26.102884192955081, 26.103551050152522, 26.15994268049511, 26.16029877647788, 26.16511807740401] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.102884192955081, 26.103551050152522, 26.15994268049511, 26.16029877647788, 26.16511807740401] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 0 0 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.102884192955081, 26.103551050152522, 26.15994268049511, 26.16029877647788, 26.16511807740401] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 1 0 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.102884192955081, 26.103551050152522, 26.15994268049511, 26.16029877647788, 26.16511807740401] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 2 0 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.102884192955081, 26.103551050152522, 26.15994268049511, 26.16029877647788, 26.16511807740401] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 3 0 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.102884192955081, 26.103551050152522, 26.15994268049511, 26.16029877647788, 26.16511807740401] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 4 0 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.102884192955081, 26.103551050152522, 26.15994268049511, 26.16029877647788, 26.16511807740401] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 5 0 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.102884192955081, 26.103551050152522, 26.15994268049511, 26.16029877647788, 26.16511807740401] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 6 0 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.102884192955081, 26.103551050152522, 26.15994268049511, 26.16029877647788, 26.16511807740401] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 7 0 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.102884192955081, 26.103551050152522, 26.15994268049511, 26.16029877647788, 26.16511807740401] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 8 0 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.102884192955081, 26.103551050152522, 26.15994268049511, 26.16029877647788, 26.16511807740401] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 9 0 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [300, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.102884192955081, 26.103551050152522, 26.15994268049511, 26.16029877647788, 26.16511807740401] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.02system 0:25.15elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1136minor)pagefaults 0swaps /home/yinzping/dmft_w2k_axis3/bin/sjoin.py -m 1.0 case=MgFeGe, indlt=MgFeGe.dlt?, outdlt=imp.?/Delta.imp, inE=MgFeGe.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: MgFeGe.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: MgFeGe.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= [-26.97392844 -27.04323501 -26.99613236 -26.99613216 -26.99638734] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.27024101469 /home/yinzping/dmft_w2k_axis3/bin/sgather.py case=MgFeGe, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.2.1'] saverage.py -o sig.inp sig.inp.2.1 files to average over: ['sig.inp.2.1'] output: sig.inp s_oo= [26.17610744884594, 26.185673651446219, 26.225472902875271, 26.22619979043429, 26.221607805757589] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.17610744884594, 26.185673651446219, 26.225472902875271, 26.22619979043429, 26.221607805757589] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 0 1 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.17610744884594, 26.185673651446219, 26.225472902875271, 26.22619979043429, 26.221607805757589] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 1 1 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.17610744884594, 26.185673651446219, 26.225472902875271, 26.22619979043429, 26.221607805757589] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 2 1 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.17610744884594, 26.185673651446219, 26.225472902875271, 26.22619979043429, 26.221607805757589] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 3 1 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.17610744884594, 26.185673651446219, 26.225472902875271, 26.22619979043429, 26.221607805757589] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 4 1 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.17610744884594, 26.185673651446219, 26.225472902875271, 26.22619979043429, 26.221607805757589] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 5 1 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.17610744884594, 26.185673651446219, 26.225472902875271, 26.22619979043429, 26.221607805757589] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 6 1 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.17610744884594, 26.185673651446219, 26.225472902875271, 26.22619979043429, 26.221607805757589] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 7 1 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.17610744884594, 26.185673651446219, 26.225472902875271, 26.22619979043429, 26.221607805757589] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 8 1 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.17610744884594, 26.185673651446219, 26.225472902875271, 26.22619979043429, 26.221607805757589] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 9 1 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [300, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.17610744884594, 26.185673651446219, 26.225472902875271, 26.22619979043429, 26.221607805757589] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.00user 0.02system 0:25.77elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1136minor)pagefaults 0swaps /home/yinzping/dmft_w2k_axis3/bin/sjoin.py -m 1.0 case=MgFeGe, indlt=MgFeGe.dlt?, outdlt=imp.?/Delta.imp, inE=MgFeGe.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: MgFeGe.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: MgFeGe.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= [-26.95988816 -27.04321399 -26.98622191 -26.9862215 -26.99471813] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.27199098807 /home/yinzping/dmft_w2k_axis3/bin/sgather.py case=MgFeGe, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.3.1'] saverage.py -o sig.inp sig.inp.3.1 files to average over: ['sig.inp.3.1'] output: sig.inp s_oo= [26.1704181958928, 26.188074996715869, 26.220631712966409, 26.221817500199709, 26.209177888012171] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.1704181958928, 26.188074996715869, 26.220631712966409, 26.221817500199709, 26.209177888012171] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 0 2 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.1704181958928, 26.188074996715869, 26.220631712966409, 26.221817500199709, 26.209177888012171] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 1 2 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.1704181958928, 26.188074996715869, 26.220631712966409, 26.221817500199709, 26.209177888012171] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 2 2 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.1704181958928, 26.188074996715869, 26.220631712966409, 26.221817500199709, 26.209177888012171] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 3 2 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.1704181958928, 26.188074996715869, 26.220631712966409, 26.221817500199709, 26.209177888012171] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 4 2 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.1704181958928, 26.188074996715869, 26.220631712966409, 26.221817500199709, 26.209177888012171] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 5 2 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.1704181958928, 26.188074996715869, 26.220631712966409, 26.221817500199709, 26.209177888012171] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 6 2 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.1704181958928, 26.188074996715869, 26.220631712966409, 26.221817500199709, 26.209177888012171] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 7 2 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.1704181958928, 26.188074996715869, 26.220631712966409, 26.221817500199709, 26.209177888012171] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 8 2 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.1704181958928, 26.188074996715869, 26.220631712966409, 26.221817500199709, 26.209177888012171] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 9 2 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [300, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.1704181958928, 26.188074996715869, 26.220631712966409, 26.221817500199709, 26.209177888012171] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.02system 0:25.47elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1137minor)pagefaults 0swaps /home/yinzping/dmft_w2k_axis3/bin/sjoin.py -m 1.0 case=MgFeGe, indlt=MgFeGe.dlt?, outdlt=imp.?/Delta.imp, inE=MgFeGe.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: MgFeGe.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: MgFeGe.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= [-26.95822234 -27.03763311 -26.98308115 -26.98308048 -26.98903281] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.2656929918 /home/yinzping/dmft_w2k_axis3/bin/sgather.py case=MgFeGe, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.4.1'] saverage.py -o sig.inp sig.inp.4.1 files to average over: ['sig.inp.4.1'] output: sig.inp s_oo= [26.168851495818021, 26.190205274065178, 26.2270660833167, 26.226916413027691, 26.211771890106629] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.168851495818021, 26.190205274065178, 26.2270660833167, 26.226916413027691, 26.211771890106629] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 0 3 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.168851495818021, 26.190205274065178, 26.2270660833167, 26.226916413027691, 26.211771890106629] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 1 3 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.168851495818021, 26.190205274065178, 26.2270660833167, 26.226916413027691, 26.211771890106629] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 2 3 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.168851495818021, 26.190205274065178, 26.2270660833167, 26.226916413027691, 26.211771890106629] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 3 3 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.168851495818021, 26.190205274065178, 26.2270660833167, 26.226916413027691, 26.211771890106629] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 4 3 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.168851495818021, 26.190205274065178, 26.2270660833167, 26.226916413027691, 26.211771890106629] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 5 3 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.168851495818021, 26.190205274065178, 26.2270660833167, 26.226916413027691, 26.211771890106629] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 6 3 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.168851495818021, 26.190205274065178, 26.2270660833167, 26.226916413027691, 26.211771890106629] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 7 3 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.168851495818021, 26.190205274065178, 26.2270660833167, 26.226916413027691, 26.211771890106629] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 8 3 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.168851495818021, 26.190205274065178, 26.2270660833167, 26.226916413027691, 26.211771890106629] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 9 3 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [300, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.168851495818021, 26.190205274065178, 26.2270660833167, 26.226916413027691, 26.211771890106629] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.00user 0.02system 0:26.97elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1135minor)pagefaults 0swaps /home/yinzping/dmft_w2k_axis3/bin/sjoin.py -m 1.0 case=MgFeGe, indlt=MgFeGe.dlt?, outdlt=imp.?/Delta.imp, inE=MgFeGe.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: MgFeGe.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: MgFeGe.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= [-26.95268628 -27.03295207 -26.97846831 -26.97846839 -26.98389265] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.27134954242 /home/yinzping/dmft_w2k_axis3/bin/sgather.py case=MgFeGe, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.5.1'] saverage.py -o sig.inp sig.inp.5.1 files to average over: ['sig.inp.5.1'] output: sig.inp s_oo= [26.171300225636259, 26.196315719282669, 26.228370758828369, 26.22695093384467, 26.208255895261779] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.171300225636259, 26.196315719282669, 26.228370758828369, 26.22695093384467, 26.208255895261779] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 0 4 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.171300225636259, 26.196315719282669, 26.228370758828369, 26.22695093384467, 26.208255895261779] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 1 4 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.171300225636259, 26.196315719282669, 26.228370758828369, 26.22695093384467, 26.208255895261779] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 2 4 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.171300225636259, 26.196315719282669, 26.228370758828369, 26.22695093384467, 26.208255895261779] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 3 4 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.171300225636259, 26.196315719282669, 26.228370758828369, 26.22695093384467, 26.208255895261779] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 4 4 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.171300225636259, 26.196315719282669, 26.228370758828369, 26.22695093384467, 26.208255895261779] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 5 4 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.171300225636259, 26.196315719282669, 26.228370758828369, 26.22695093384467, 26.208255895261779] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 6 4 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.171300225636259, 26.196315719282669, 26.228370758828369, 26.22695093384467, 26.208255895261779] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 7 4 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.171300225636259, 26.196315719282669, 26.228370758828369, 26.22695093384467, 26.208255895261779] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 8 4 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.171300225636259, 26.196315719282669, 26.228370758828369, 26.22695093384467, 26.208255895261779] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 9 4 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [300, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.171300225636259, 26.196315719282669, 26.228370758828369, 26.22695093384467, 26.208255895261779] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.02system 0:24.82elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1135minor)pagefaults 0swaps /home/yinzping/dmft_w2k_axis3/bin/sjoin.py -m 1.0 case=MgFeGe, indlt=MgFeGe.dlt?, outdlt=imp.?/Delta.imp, inE=MgFeGe.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: MgFeGe.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: MgFeGe.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= [-26.93932883 -27.02326665 -26.96621575 -26.96621654 -26.9743395 ] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26549575332 /home/yinzping/dmft_w2k_axis3/bin/sgather.py case=MgFeGe, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.6.1'] saverage.py -o sig.inp sig.inp.6.1 files to average over: ['sig.inp.6.1'] output: sig.inp s_oo= [26.152124084596831, 26.171783474262462, 26.212482260873319, 26.21241752215926, 26.199134401799849] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.152124084596831, 26.171783474262462, 26.212482260873319, 26.21241752215926, 26.199134401799849] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 0 5 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.152124084596831, 26.171783474262462, 26.212482260873319, 26.21241752215926, 26.199134401799849] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 1 5 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.152124084596831, 26.171783474262462, 26.212482260873319, 26.21241752215926, 26.199134401799849] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 2 5 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.152124084596831, 26.171783474262462, 26.212482260873319, 26.21241752215926, 26.199134401799849] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 3 5 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.152124084596831, 26.171783474262462, 26.212482260873319, 26.21241752215926, 26.199134401799849] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 4 5 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.152124084596831, 26.171783474262462, 26.212482260873319, 26.21241752215926, 26.199134401799849] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 5 5 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.152124084596831, 26.171783474262462, 26.212482260873319, 26.21241752215926, 26.199134401799849] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 6 5 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.152124084596831, 26.171783474262462, 26.212482260873319, 26.21241752215926, 26.199134401799849] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 7 5 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.152124084596831, 26.171783474262462, 26.212482260873319, 26.21241752215926, 26.199134401799849] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 8 5 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.152124084596831, 26.171783474262462, 26.212482260873319, 26.21241752215926, 26.199134401799849] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 9 5 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [300, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.152124084596831, 26.171783474262462, 26.212482260873319, 26.21241752215926, 26.199134401799849] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.00user 0.02system 0:25.27elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1136minor)pagefaults 0swaps /home/yinzping/dmft_w2k_axis3/bin/sjoin.py -m 1.0 case=MgFeGe, indlt=MgFeGe.dlt?, outdlt=imp.?/Delta.imp, inE=MgFeGe.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: MgFeGe.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: MgFeGe.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= [-26.93935551 -27.01620644 -26.96467567 -26.9646757 -26.96788175] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26506924155 /home/yinzping/dmft_w2k_axis3/bin/sgather.py case=MgFeGe, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.7.1'] saverage.py -o sig.inp sig.inp.7.1 files to average over: ['sig.inp.7.1'] output: sig.inp s_oo= [26.16066142625834, 26.185090056435651, 26.217502454957039, 26.21808844904141, 26.19958668654192] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.16066142625834, 26.185090056435651, 26.217502454957039, 26.21808844904141, 26.19958668654192] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 0 6 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.16066142625834, 26.185090056435651, 26.217502454957039, 26.21808844904141, 26.19958668654192] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 1 6 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.16066142625834, 26.185090056435651, 26.217502454957039, 26.21808844904141, 26.19958668654192] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 2 6 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.16066142625834, 26.185090056435651, 26.217502454957039, 26.21808844904141, 26.19958668654192] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 3 6 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.16066142625834, 26.185090056435651, 26.217502454957039, 26.21808844904141, 26.19958668654192] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 4 6 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.16066142625834, 26.185090056435651, 26.217502454957039, 26.21808844904141, 26.19958668654192] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 5 6 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.16066142625834, 26.185090056435651, 26.217502454957039, 26.21808844904141, 26.19958668654192] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 6 6 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.16066142625834, 26.185090056435651, 26.217502454957039, 26.21808844904141, 26.19958668654192] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 7 6 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.16066142625834, 26.185090056435651, 26.217502454957039, 26.21808844904141, 26.19958668654192] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 8 6 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.16066142625834, 26.185090056435651, 26.217502454957039, 26.21808844904141, 26.19958668654192] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 9 6 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [300, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.16066142625834, 26.185090056435651, 26.217502454957039, 26.21808844904141, 26.19958668654192] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.02system 0:24.88elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1136minor)pagefaults 0swaps /home/yinzping/dmft_w2k_axis3/bin/sjoin.py -m 1.0 case=MgFeGe, indlt=MgFeGe.dlt?, outdlt=imp.?/Delta.imp, inE=MgFeGe.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: MgFeGe.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: MgFeGe.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= [-26.93883315 -27.01674824 -26.96393161 -26.96393128 -26.96797221] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26474191189 /home/yinzping/dmft_w2k_axis3/bin/sgather.py case=MgFeGe, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.8.1'] saverage.py -o sig.inp sig.inp.8.1 files to average over: ['sig.inp.8.1'] output: sig.inp s_oo= [26.156363795378219, 26.18017102464843, 26.214970624603229, 26.213453193037399, 26.196702483262118] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.156363795378219, 26.18017102464843, 26.214970624603229, 26.213453193037399, 26.196702483262118] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 0 7 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.156363795378219, 26.18017102464843, 26.214970624603229, 26.213453193037399, 26.196702483262118] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 1 7 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.156363795378219, 26.18017102464843, 26.214970624603229, 26.213453193037399, 26.196702483262118] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 2 7 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.156363795378219, 26.18017102464843, 26.214970624603229, 26.213453193037399, 26.196702483262118] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 3 7 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.156363795378219, 26.18017102464843, 26.214970624603229, 26.213453193037399, 26.196702483262118] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 4 7 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.156363795378219, 26.18017102464843, 26.214970624603229, 26.213453193037399, 26.196702483262118] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 5 7 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.156363795378219, 26.18017102464843, 26.214970624603229, 26.213453193037399, 26.196702483262118] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 6 7 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.156363795378219, 26.18017102464843, 26.214970624603229, 26.213453193037399, 26.196702483262118] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 7 7 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.156363795378219, 26.18017102464843, 26.214970624603229, 26.213453193037399, 26.196702483262118] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 8 7 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.156363795378219, 26.18017102464843, 26.214970624603229, 26.213453193037399, 26.196702483262118] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 9 7 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [300, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.156363795378219, 26.18017102464843, 26.214970624603229, 26.213453193037399, 26.196702483262118] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.02system 0:24.80elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1136minor)pagefaults 0swaps /home/yinzping/dmft_w2k_axis3/bin/sjoin.py -m 1.0 case=MgFeGe, indlt=MgFeGe.dlt?, outdlt=imp.?/Delta.imp, inE=MgFeGe.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: MgFeGe.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: MgFeGe.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= [-26.93627927 -27.01483944 -26.96159853 -26.96159938 -26.96599427] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26562849158 /home/yinzping/dmft_w2k_axis3/bin/sgather.py case=MgFeGe, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.9.1'] saverage.py -o sig.inp sig.inp.9.1 files to average over: ['sig.inp.9.1'] output: sig.inp s_oo= [26.155484463130811, 26.17865709808504, 26.213707979820128, 26.2138550121809, 26.196829423756562] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.155484463130811, 26.17865709808504, 26.213707979820128, 26.2138550121809, 26.196829423756562] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 0 8 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.155484463130811, 26.17865709808504, 26.213707979820128, 26.2138550121809, 26.196829423756562] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 1 8 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.155484463130811, 26.17865709808504, 26.213707979820128, 26.2138550121809, 26.196829423756562] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 2 8 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.155484463130811, 26.17865709808504, 26.213707979820128, 26.2138550121809, 26.196829423756562] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 3 8 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.155484463130811, 26.17865709808504, 26.213707979820128, 26.2138550121809, 26.196829423756562] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 4 8 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.155484463130811, 26.17865709808504, 26.213707979820128, 26.2138550121809, 26.196829423756562] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 5 8 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.155484463130811, 26.17865709808504, 26.213707979820128, 26.2138550121809, 26.196829423756562] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 6 8 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.155484463130811, 26.17865709808504, 26.213707979820128, 26.2138550121809, 26.196829423756562] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 7 8 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.155484463130811, 26.17865709808504, 26.213707979820128, 26.2138550121809, 26.196829423756562] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 8 8 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.155484463130811, 26.17865709808504, 26.213707979820128, 26.2138550121809, 26.196829423756562] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 9 8 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [300, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.155484463130811, 26.17865709808504, 26.213707979820128, 26.2138550121809, 26.196829423756562] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.02user 0.03system 0:25.65elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1136minor)pagefaults 0swaps /home/yinzping/dmft_w2k_axis3/bin/sjoin.py -m 1.0 case=MgFeGe, indlt=MgFeGe.dlt?, outdlt=imp.?/Delta.imp, inE=MgFeGe.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: MgFeGe.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: MgFeGe.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= [-26.93656666 -27.01147453 -26.96127207 -26.96127199 -26.96311297] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26159333461 /home/yinzping/dmft_w2k_axis3/bin/sgather.py case=MgFeGe, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.10.1'] saverage.py -o sig.inp sig.inp.10.1 files to average over: ['sig.inp.10.1'] output: sig.inp s_oo= [26.155147440560551, 26.178507221695021, 26.21306814918562, 26.213614442342099, 26.19640497414634] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.155147440560551, 26.178507221695021, 26.21306814918562, 26.213614442342099, 26.19640497414634] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 0 9 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.155147440560551, 26.178507221695021, 26.21306814918562, 26.213614442342099, 26.19640497414634] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 1 9 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.155147440560551, 26.178507221695021, 26.21306814918562, 26.213614442342099, 26.19640497414634] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 2 9 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.155147440560551, 26.178507221695021, 26.21306814918562, 26.213614442342099, 26.19640497414634] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 3 9 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.155147440560551, 26.178507221695021, 26.21306814918562, 26.213614442342099, 26.19640497414634] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 4 9 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.155147440560551, 26.178507221695021, 26.21306814918562, 26.213614442342099, 26.19640497414634] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 5 9 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.155147440560551, 26.178507221695021, 26.21306814918562, 26.213614442342099, 26.19640497414634] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 6 9 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.155147440560551, 26.178507221695021, 26.21306814918562, 26.213614442342099, 26.19640497414634] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 7 9 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.155147440560551, 26.178507221695021, 26.21306814918562, 26.213614442342099, 26.19640497414634] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 8 9 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.155147440560551, 26.178507221695021, 26.21306814918562, 26.213614442342099, 26.19640497414634] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 9 9 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [300, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.155147440560551, 26.178507221695021, 26.21306814918562, 26.213614442342099, 26.19640497414634] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.02system 0:26.15elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1135minor)pagefaults 0swaps /home/yinzping/dmft_w2k_axis3/bin/sjoin.py -m 1.0 case=MgFeGe, indlt=MgFeGe.dlt?, outdlt=imp.?/Delta.imp, inE=MgFeGe.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: MgFeGe.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: MgFeGe.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= [-26.93559496 -27.01407962 -26.96110375 -26.96110344 -26.96555954] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.258534296 /home/yinzping/dmft_w2k_axis3/bin/sgather.py case=MgFeGe, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.11.1'] saverage.py -o sig.inp sig.inp.11.1 files to average over: ['sig.inp.11.1'] output: sig.inp s_oo= [26.159020841523681, 26.181910343468779, 26.21515845782562, 26.213709778434879, 26.197681119875831] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.159020841523681, 26.181910343468779, 26.21515845782562, 26.213709778434879, 26.197681119875831] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 0 10 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.159020841523681, 26.181910343468779, 26.21515845782562, 26.213709778434879, 26.197681119875831] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 1 10 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.159020841523681, 26.181910343468779, 26.21515845782562, 26.213709778434879, 26.197681119875831] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 2 10 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.159020841523681, 26.181910343468779, 26.21515845782562, 26.213709778434879, 26.197681119875831] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 3 10 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.159020841523681, 26.181910343468779, 26.21515845782562, 26.213709778434879, 26.197681119875831] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 4 10 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.159020841523681, 26.181910343468779, 26.21515845782562, 26.213709778434879, 26.197681119875831] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 5 10 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.159020841523681, 26.181910343468779, 26.21515845782562, 26.213709778434879, 26.197681119875831] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 6 10 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.159020841523681, 26.181910343468779, 26.21515845782562, 26.213709778434879, 26.197681119875831] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 7 10 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.159020841523681, 26.181910343468779, 26.21515845782562, 26.213709778434879, 26.197681119875831] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 8 10 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.159020841523681, 26.181910343468779, 26.21515845782562, 26.213709778434879, 26.197681119875831] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 9 10 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [300, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.159020841523681, 26.181910343468779, 26.21515845782562, 26.213709778434879, 26.197681119875831] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.01system 0:25.05elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1136minor)pagefaults 0swaps /home/yinzping/dmft_w2k_axis3/bin/sjoin.py -m 1.0 case=MgFeGe, indlt=MgFeGe.dlt?, outdlt=imp.?/Delta.imp, inE=MgFeGe.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: MgFeGe.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: MgFeGe.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= [-26.93406714 -27.01250849 -26.95939026 -26.95939107 -26.96379571] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26778378338 /home/yinzping/dmft_w2k_axis3/bin/sgather.py case=MgFeGe, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.12.1'] saverage.py -o sig.inp sig.inp.12.1 files to average over: ['sig.inp.12.1'] output: sig.inp s_oo= [26.1566705685666, 26.182033227343069, 26.216101813130258, 26.216740839357971, 26.197041193738979] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.1566705685666, 26.182033227343069, 26.216101813130258, 26.216740839357971, 26.197041193738979] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 0 11 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.1566705685666, 26.182033227343069, 26.216101813130258, 26.216740839357971, 26.197041193738979] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 1 11 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.1566705685666, 26.182033227343069, 26.216101813130258, 26.216740839357971, 26.197041193738979] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 2 11 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.1566705685666, 26.182033227343069, 26.216101813130258, 26.216740839357971, 26.197041193738979] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 3 11 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.1566705685666, 26.182033227343069, 26.216101813130258, 26.216740839357971, 26.197041193738979] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 4 11 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.1566705685666, 26.182033227343069, 26.216101813130258, 26.216740839357971, 26.197041193738979] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 5 11 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.1566705685666, 26.182033227343069, 26.216101813130258, 26.216740839357971, 26.197041193738979] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 6 11 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.1566705685666, 26.182033227343069, 26.216101813130258, 26.216740839357971, 26.197041193738979] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 7 11 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.1566705685666, 26.182033227343069, 26.216101813130258, 26.216740839357971, 26.197041193738979] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 8 11 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.1566705685666, 26.182033227343069, 26.216101813130258, 26.216740839357971, 26.197041193738979] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 9 11 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [300, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.1566705685666, 26.182033227343069, 26.216101813130258, 26.216740839357971, 26.197041193738979] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.01system 0:24.89elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1136minor)pagefaults 0swaps /home/yinzping/dmft_w2k_axis3/bin/sjoin.py -m 1.0 case=MgFeGe, indlt=MgFeGe.dlt?, outdlt=imp.?/Delta.imp, inE=MgFeGe.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: MgFeGe.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: MgFeGe.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= [-26.93113498 -27.0105863 -26.95723084 -26.95723048 -26.96184771] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26154209428 /home/yinzping/dmft_w2k_axis3/bin/sgather.py case=MgFeGe, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.13.1'] saverage.py -o sig.inp sig.inp.13.1 files to average over: ['sig.inp.13.1'] output: sig.inp s_oo= [26.144441827639131, 26.16586515863381, 26.204064018743729, 26.206092258789159, 26.190356201305779] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.144441827639131, 26.16586515863381, 26.204064018743729, 26.206092258789159, 26.190356201305779] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 0 12 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.144441827639131, 26.16586515863381, 26.204064018743729, 26.206092258789159, 26.190356201305779] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 1 12 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.144441827639131, 26.16586515863381, 26.204064018743729, 26.206092258789159, 26.190356201305779] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 2 12 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.144441827639131, 26.16586515863381, 26.204064018743729, 26.206092258789159, 26.190356201305779] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 3 12 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.144441827639131, 26.16586515863381, 26.204064018743729, 26.206092258789159, 26.190356201305779] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 4 12 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.144441827639131, 26.16586515863381, 26.204064018743729, 26.206092258789159, 26.190356201305779] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 5 12 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.144441827639131, 26.16586515863381, 26.204064018743729, 26.206092258789159, 26.190356201305779] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 6 12 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.144441827639131, 26.16586515863381, 26.204064018743729, 26.206092258789159, 26.190356201305779] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 7 12 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.144441827639131, 26.16586515863381, 26.204064018743729, 26.206092258789159, 26.190356201305779] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 8 12 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.144441827639131, 26.16586515863381, 26.204064018743729, 26.206092258789159, 26.190356201305779] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 9 12 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [300, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.144441827639131, 26.16586515863381, 26.204064018743729, 26.206092258789159, 26.190356201305779] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.02system 0:25.09elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+144outputs (0major+1136minor)pagefaults 0swaps /home/yinzping/dmft_w2k_axis3/bin/sjoin.py -m 1.0 case=MgFeGe, indlt=MgFeGe.dlt?, outdlt=imp.?/Delta.imp, inE=MgFeGe.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: MgFeGe.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: MgFeGe.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= [-26.92991639 -27.00961136 -26.95554646 -26.95554532 -26.96149764] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26800149852 /home/yinzping/dmft_w2k_axis3/bin/sgather.py case=MgFeGe, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.14.1'] saverage.py -o sig.inp sig.inp.14.1 files to average over: ['sig.inp.14.1'] output: sig.inp s_oo= [26.14784007013294, 26.170594774075209, 26.206164176638289, 26.20614105290656, 26.189884843146881] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14784007013294, 26.170594774075209, 26.206164176638289, 26.20614105290656, 26.189884843146881] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 0 13 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14784007013294, 26.170594774075209, 26.206164176638289, 26.20614105290656, 26.189884843146881] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 1 13 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14784007013294, 26.170594774075209, 26.206164176638289, 26.20614105290656, 26.189884843146881] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 2 13 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14784007013294, 26.170594774075209, 26.206164176638289, 26.20614105290656, 26.189884843146881] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 3 13 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14784007013294, 26.170594774075209, 26.206164176638289, 26.20614105290656, 26.189884843146881] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 4 13 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14784007013294, 26.170594774075209, 26.206164176638289, 26.20614105290656, 26.189884843146881] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 5 13 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14784007013294, 26.170594774075209, 26.206164176638289, 26.20614105290656, 26.189884843146881] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 6 13 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [300, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14784007013294, 26.170594774075209, 26.206164176638289, 26.20614105290656, 26.189884843146881] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.01system 0:25.06elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1137minor)pagefaults 0swaps /home/yinzping/dmft_w2k_axis3/bin/sjoin.py -m 1.0 case=MgFeGe, indlt=MgFeGe.dlt?, outdlt=imp.?/Delta.imp, inE=MgFeGe.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: MgFeGe.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: MgFeGe.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= [-26.93183127 -27.01356836 -26.95808198 -26.95808199 -26.9651878 ] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26546819689 /home/yinzping/dmft_w2k_axis3/bin/sgather.py case=MgFeGe, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.15.1'] saverage.py -o sig.inp sig.inp.15.1 files to average over: ['sig.inp.15.1'] output: sig.inp s_oo= [26.150636831728612, 26.171507594336909, 26.20508099135386, 26.20575253408353, 26.19095900266305] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.150636831728612, 26.171507594336909, 26.20508099135386, 26.20575253408353, 26.19095900266305] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 0 14 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.150636831728612, 26.171507594336909, 26.20508099135386, 26.20575253408353, 26.19095900266305] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 1 14 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.150636831728612, 26.171507594336909, 26.20508099135386, 26.20575253408353, 26.19095900266305] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 2 14 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.150636831728612, 26.171507594336909, 26.20508099135386, 26.20575253408353, 26.19095900266305] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 3 14 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.150636831728612, 26.171507594336909, 26.20508099135386, 26.20575253408353, 26.19095900266305] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 4 14 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.150636831728612, 26.171507594336909, 26.20508099135386, 26.20575253408353, 26.19095900266305] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 5 14 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.150636831728612, 26.171507594336909, 26.20508099135386, 26.20575253408353, 26.19095900266305] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 6 14 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.150636831728612, 26.171507594336909, 26.20508099135386, 26.20575253408353, 26.19095900266305] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 7 14 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.150636831728612, 26.171507594336909, 26.20508099135386, 26.20575253408353, 26.19095900266305] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 8 14 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.150636831728612, 26.171507594336909, 26.20508099135386, 26.20575253408353, 26.19095900266305] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 9 14 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [300, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.150636831728612, 26.171507594336909, 26.20508099135386, 26.20575253408353, 26.19095900266305] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.02system 0:24.80elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1135minor)pagefaults 0swaps /home/yinzping/dmft_w2k_axis3/bin/sjoin.py -m 1.0 case=MgFeGe, indlt=MgFeGe.dlt?, outdlt=imp.?/Delta.imp, inE=MgFeGe.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: MgFeGe.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: MgFeGe.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= [-26.92909304 -27.0112976 -26.95543385 -26.95543347 -26.96298264] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26565101013 /home/yinzping/dmft_w2k_axis3/bin/sgather.py case=MgFeGe, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.16.1'] saverage.py -o sig.inp sig.inp.16.1 files to average over: ['sig.inp.16.1'] output: sig.inp s_oo= [26.144798517079501, 26.167185969363249, 26.205221437386381, 26.204912999558491, 26.189641279418758] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.144798517079501, 26.167185969363249, 26.205221437386381, 26.204912999558491, 26.189641279418758] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 0 15 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.144798517079501, 26.167185969363249, 26.205221437386381, 26.204912999558491, 26.189641279418758] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 1 15 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.144798517079501, 26.167185969363249, 26.205221437386381, 26.204912999558491, 26.189641279418758] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 2 15 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.144798517079501, 26.167185969363249, 26.205221437386381, 26.204912999558491, 26.189641279418758] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 3 15 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.144798517079501, 26.167185969363249, 26.205221437386381, 26.204912999558491, 26.189641279418758] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 4 15 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.144798517079501, 26.167185969363249, 26.205221437386381, 26.204912999558491, 26.189641279418758] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 5 15 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.144798517079501, 26.167185969363249, 26.205221437386381, 26.204912999558491, 26.189641279418758] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 6 15 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.144798517079501, 26.167185969363249, 26.205221437386381, 26.204912999558491, 26.189641279418758] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 7 15 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.144798517079501, 26.167185969363249, 26.205221437386381, 26.204912999558491, 26.189641279418758] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 8 15 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.144798517079501, 26.167185969363249, 26.205221437386381, 26.204912999558491, 26.189641279418758] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 9 15 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [300, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.144798517079501, 26.167185969363249, 26.205221437386381, 26.204912999558491, 26.189641279418758] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.02system 0:24.53elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1135minor)pagefaults 0swaps /home/yinzping/dmft_w2k_axis3/bin/sjoin.py -m 1.0 case=MgFeGe, indlt=MgFeGe.dlt?, outdlt=imp.?/Delta.imp, inE=MgFeGe.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: MgFeGe.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: MgFeGe.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= [-26.93504895 -27.01793709 -26.96170203 -26.96170221 -26.96919333] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26602120478 /home/yinzping/dmft_w2k_axis3/bin/sgather.py case=MgFeGe, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.17.1'] saverage.py -o sig.inp sig.inp.17.1 files to average over: ['sig.inp.17.1'] output: sig.inp s_oo= [26.152235517921351, 26.179093142298338, 26.210872144571571, 26.211815282269459, 26.19072516898088] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.152235517921351, 26.179093142298338, 26.210872144571571, 26.211815282269459, 26.19072516898088] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 0 16 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.152235517921351, 26.179093142298338, 26.210872144571571, 26.211815282269459, 26.19072516898088] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 1 16 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.152235517921351, 26.179093142298338, 26.210872144571571, 26.211815282269459, 26.19072516898088] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 2 16 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.152235517921351, 26.179093142298338, 26.210872144571571, 26.211815282269459, 26.19072516898088] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 3 16 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.152235517921351, 26.179093142298338, 26.210872144571571, 26.211815282269459, 26.19072516898088] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 4 16 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.152235517921351, 26.179093142298338, 26.210872144571571, 26.211815282269459, 26.19072516898088] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 5 16 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.152235517921351, 26.179093142298338, 26.210872144571571, 26.211815282269459, 26.19072516898088] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 6 16 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.152235517921351, 26.179093142298338, 26.210872144571571, 26.211815282269459, 26.19072516898088] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 7 16 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.152235517921351, 26.179093142298338, 26.210872144571571, 26.211815282269459, 26.19072516898088] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 8 16 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.152235517921351, 26.179093142298338, 26.210872144571571, 26.211815282269459, 26.19072516898088] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 9 16 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [300, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.152235517921351, 26.179093142298338, 26.210872144571571, 26.211815282269459, 26.19072516898088] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.02system 0:25.35elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1136minor)pagefaults 0swaps /home/yinzping/dmft_w2k_axis3/bin/sjoin.py -m 1.0 case=MgFeGe, indlt=MgFeGe.dlt?, outdlt=imp.?/Delta.imp, inE=MgFeGe.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: MgFeGe.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: MgFeGe.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= [-26.93464474 -27.01264922 -26.96024859 -26.96024806 -26.96382797] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26880687555 /home/yinzping/dmft_w2k_axis3/bin/sgather.py case=MgFeGe, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.18.1'] saverage.py -o sig.inp sig.inp.18.1 files to average over: ['sig.inp.18.1'] output: sig.inp s_oo= [26.150194923310369, 26.170108037348619, 26.207145851669178, 26.20745536841693, 26.194240173275599] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.150194923310369, 26.170108037348619, 26.207145851669178, 26.20745536841693, 26.194240173275599] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 0 17 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.150194923310369, 26.170108037348619, 26.207145851669178, 26.20745536841693, 26.194240173275599] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 1 17 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.150194923310369, 26.170108037348619, 26.207145851669178, 26.20745536841693, 26.194240173275599] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 2 17 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.150194923310369, 26.170108037348619, 26.207145851669178, 26.20745536841693, 26.194240173275599] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 3 17 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.150194923310369, 26.170108037348619, 26.207145851669178, 26.20745536841693, 26.194240173275599] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 4 17 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.150194923310369, 26.170108037348619, 26.207145851669178, 26.20745536841693, 26.194240173275599] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 5 17 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.150194923310369, 26.170108037348619, 26.207145851669178, 26.20745536841693, 26.194240173275599] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 6 17 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.150194923310369, 26.170108037348619, 26.207145851669178, 26.20745536841693, 26.194240173275599] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 7 17 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.150194923310369, 26.170108037348619, 26.207145851669178, 26.20745536841693, 26.194240173275599] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 8 17 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.150194923310369, 26.170108037348619, 26.207145851669178, 26.20745536841693, 26.194240173275599] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 9 17 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [300, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.150194923310369, 26.170108037348619, 26.207145851669178, 26.20745536841693, 26.194240173275599] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.02system 0:24.86elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1136minor)pagefaults 0swaps /home/yinzping/dmft_w2k_axis3/bin/sjoin.py -m 1.0 case=MgFeGe, indlt=MgFeGe.dlt?, outdlt=imp.?/Delta.imp, inE=MgFeGe.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: MgFeGe.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: MgFeGe.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= [-26.93589167 -27.01544122 -26.96162287 -26.96162269 -26.96733103] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26555029839 /home/yinzping/dmft_w2k_axis3/bin/sgather.py case=MgFeGe, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.19.1'] saverage.py -o sig.inp sig.inp.19.1 files to average over: ['sig.inp.19.1'] output: sig.inp s_oo= [26.155399079748701, 26.175395273609919, 26.209904638462032, 26.20900973289222, 26.195859819681491] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.155399079748701, 26.175395273609919, 26.209904638462032, 26.20900973289222, 26.195859819681491] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 0 18 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.155399079748701, 26.175395273609919, 26.209904638462032, 26.20900973289222, 26.195859819681491] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 1 18 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.155399079748701, 26.175395273609919, 26.209904638462032, 26.20900973289222, 26.195859819681491] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 2 18 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.155399079748701, 26.175395273609919, 26.209904638462032, 26.20900973289222, 26.195859819681491] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 3 18 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.155399079748701, 26.175395273609919, 26.209904638462032, 26.20900973289222, 26.195859819681491] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 4 18 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.155399079748701, 26.175395273609919, 26.209904638462032, 26.20900973289222, 26.195859819681491] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 5 18 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.155399079748701, 26.175395273609919, 26.209904638462032, 26.20900973289222, 26.195859819681491] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 6 18 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.155399079748701, 26.175395273609919, 26.209904638462032, 26.20900973289222, 26.195859819681491] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 7 18 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.155399079748701, 26.175395273609919, 26.209904638462032, 26.20900973289222, 26.195859819681491] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 8 18 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.155399079748701, 26.175395273609919, 26.209904638462032, 26.20900973289222, 26.195859819681491] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 9 18 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [300, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.155399079748701, 26.175395273609919, 26.209904638462032, 26.20900973289222, 26.195859819681491] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.01system 0:24.85elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1135minor)pagefaults 0swaps /home/yinzping/dmft_w2k_axis3/bin/sjoin.py -m 1.0 case=MgFeGe, indlt=MgFeGe.dlt?, outdlt=imp.?/Delta.imp, inE=MgFeGe.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: MgFeGe.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: MgFeGe.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= [-26.93248108 -27.01262355 -26.95825688 -26.95825739 -26.96448866] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26414423102 /home/yinzping/dmft_w2k_axis3/bin/sgather.py case=MgFeGe, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.20.1'] saverage.py -o sig.inp sig.inp.20.1 files to average over: ['sig.inp.20.1'] output: sig.inp s_oo= [26.150884323516909, 26.172229542696439, 26.207516843802921, 26.207496572085709, 26.192547443336419] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.150884323516909, 26.172229542696439, 26.207516843802921, 26.207496572085709, 26.192547443336419] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 0 19 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.150884323516909, 26.172229542696439, 26.207516843802921, 26.207496572085709, 26.192547443336419] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 1 19 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.150884323516909, 26.172229542696439, 26.207516843802921, 26.207496572085709, 26.192547443336419] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 2 19 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.150884323516909, 26.172229542696439, 26.207516843802921, 26.207496572085709, 26.192547443336419] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 3 19 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.150884323516909, 26.172229542696439, 26.207516843802921, 26.207496572085709, 26.192547443336419] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 4 19 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.150884323516909, 26.172229542696439, 26.207516843802921, 26.207496572085709, 26.192547443336419] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 5 19 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.150884323516909, 26.172229542696439, 26.207516843802921, 26.207496572085709, 26.192547443336419] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 6 19 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.150884323516909, 26.172229542696439, 26.207516843802921, 26.207496572085709, 26.192547443336419] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 7 19 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.150884323516909, 26.172229542696439, 26.207516843802921, 26.207496572085709, 26.192547443336419] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 8 19 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.150884323516909, 26.172229542696439, 26.207516843802921, 26.207496572085709, 26.192547443336419] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 9 19 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [300, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.150884323516909, 26.172229542696439, 26.207516843802921, 26.207496572085709, 26.192547443336419] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.01system 0:25.02elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1136minor)pagefaults 0swaps /home/yinzping/dmft_w2k_axis3/bin/sjoin.py -m 1.0 case=MgFeGe, indlt=MgFeGe.dlt?, outdlt=imp.?/Delta.imp, inE=MgFeGe.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: MgFeGe.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: MgFeGe.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= [-26.93119231 -27.01169038 -26.95713834 -26.95713835 -26.96347551] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26548432379 /home/yinzping/dmft_w2k_axis3/bin/sgather.py case=MgFeGe, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.21.1'] saverage.py -o sig.inp sig.inp.21.1 files to average over: ['sig.inp.21.1'] output: sig.inp s_oo= [26.15576743687463, 26.176373687308299, 26.210077754353009, 26.210658832136961, 26.195604197002272] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.15576743687463, 26.176373687308299, 26.210077754353009, 26.210658832136961, 26.195604197002272] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 0 20 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.15576743687463, 26.176373687308299, 26.210077754353009, 26.210658832136961, 26.195604197002272] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 1 20 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.15576743687463, 26.176373687308299, 26.210077754353009, 26.210658832136961, 26.195604197002272] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 2 20 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.15576743687463, 26.176373687308299, 26.210077754353009, 26.210658832136961, 26.195604197002272] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 3 20 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.15576743687463, 26.176373687308299, 26.210077754353009, 26.210658832136961, 26.195604197002272] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 4 20 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.15576743687463, 26.176373687308299, 26.210077754353009, 26.210658832136961, 26.195604197002272] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 5 20 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.15576743687463, 26.176373687308299, 26.210077754353009, 26.210658832136961, 26.195604197002272] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 6 20 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.15576743687463, 26.176373687308299, 26.210077754353009, 26.210658832136961, 26.195604197002272] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 7 20 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.15576743687463, 26.176373687308299, 26.210077754353009, 26.210658832136961, 26.195604197002272] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 8 20 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.15576743687463, 26.176373687308299, 26.210077754353009, 26.210658832136961, 26.195604197002272] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 9 20 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [300, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.15576743687463, 26.176373687308299, 26.210077754353009, 26.210658832136961, 26.195604197002272] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.02system 0:24.94elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1137minor)pagefaults 0swaps /home/yinzping/dmft_w2k_axis3/bin/sjoin.py -m 1.0 case=MgFeGe, indlt=MgFeGe.dlt?, outdlt=imp.?/Delta.imp, inE=MgFeGe.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: MgFeGe.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: MgFeGe.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= [-26.93216015 -27.01203483 -26.95786365 -26.95786333 -26.96348938] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.2574654229 /home/yinzping/dmft_w2k_axis3/bin/sgather.py case=MgFeGe, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.22.1'] saverage.py -o sig.inp sig.inp.22.1 files to average over: ['sig.inp.22.1'] output: sig.inp s_oo= [26.15361244567892, 26.17323362020154, 26.206584267666059, 26.206056745491381, 26.193344153545539] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.15361244567892, 26.17323362020154, 26.206584267666059, 26.206056745491381, 26.193344153545539] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 0 21 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.15361244567892, 26.17323362020154, 26.206584267666059, 26.206056745491381, 26.193344153545539] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 1 21 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.15361244567892, 26.17323362020154, 26.206584267666059, 26.206056745491381, 26.193344153545539] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 2 21 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.15361244567892, 26.17323362020154, 26.206584267666059, 26.206056745491381, 26.193344153545539] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 3 21 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.15361244567892, 26.17323362020154, 26.206584267666059, 26.206056745491381, 26.193344153545539] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 4 21 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.15361244567892, 26.17323362020154, 26.206584267666059, 26.206056745491381, 26.193344153545539] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 5 21 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.15361244567892, 26.17323362020154, 26.206584267666059, 26.206056745491381, 26.193344153545539] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 6 21 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.15361244567892, 26.17323362020154, 26.206584267666059, 26.206056745491381, 26.193344153545539] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 7 21 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.15361244567892, 26.17323362020154, 26.206584267666059, 26.206056745491381, 26.193344153545539] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 8 21 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.15361244567892, 26.17323362020154, 26.206584267666059, 26.206056745491381, 26.193344153545539] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 9 21 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [300, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.15361244567892, 26.17323362020154, 26.206584267666059, 26.206056745491381, 26.193344153545539] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.01system 0:25.40elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1135minor)pagefaults 0swaps /home/yinzping/dmft_w2k_axis3/bin/sjoin.py -m 1.0 case=MgFeGe, indlt=MgFeGe.dlt?, outdlt=imp.?/Delta.imp, inE=MgFeGe.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: MgFeGe.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: MgFeGe.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= [-26.93379601 -27.01328566 -26.95900224 -26.95900254 -26.9646672 ] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26436348254 /home/yinzping/dmft_w2k_axis3/bin/sgather.py case=MgFeGe, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.23.1'] saverage.py -o sig.inp sig.inp.23.1 files to average over: ['sig.inp.23.1'] output: sig.inp s_oo= [26.150828439538, 26.170450830868269, 26.2083263284309, 26.207427035156311, 26.19581101321015] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.150828439538, 26.170450830868269, 26.2083263284309, 26.207427035156311, 26.19581101321015] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 0 22 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.150828439538, 26.170450830868269, 26.2083263284309, 26.207427035156311, 26.19581101321015] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 1 22 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.150828439538, 26.170450830868269, 26.2083263284309, 26.207427035156311, 26.19581101321015] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 2 22 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.150828439538, 26.170450830868269, 26.2083263284309, 26.207427035156311, 26.19581101321015] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 3 22 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.150828439538, 26.170450830868269, 26.2083263284309, 26.207427035156311, 26.19581101321015] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 4 22 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.150828439538, 26.170450830868269, 26.2083263284309, 26.207427035156311, 26.19581101321015] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 5 22 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.150828439538, 26.170450830868269, 26.2083263284309, 26.207427035156311, 26.19581101321015] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 6 22 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.150828439538, 26.170450830868269, 26.2083263284309, 26.207427035156311, 26.19581101321015] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 7 22 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.150828439538, 26.170450830868269, 26.2083263284309, 26.207427035156311, 26.19581101321015] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 8 22 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.150828439538, 26.170450830868269, 26.2083263284309, 26.207427035156311, 26.19581101321015] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 9 22 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [300, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.150828439538, 26.170450830868269, 26.2083263284309, 26.207427035156311, 26.19581101321015] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.01system 0:24.89elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1138minor)pagefaults 0swaps /home/yinzping/dmft_w2k_axis3/bin/sjoin.py -m 1.0 case=MgFeGe, indlt=MgFeGe.dlt?, outdlt=imp.?/Delta.imp, inE=MgFeGe.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: MgFeGe.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: MgFeGe.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= [-26.93396077 -27.01431648 -26.95973926 -26.95973976 -26.96626744] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.2622628091 /home/yinzping/dmft_w2k_axis3/bin/sgather.py case=MgFeGe, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.24.1'] saverage.py -o sig.inp sig.inp.24.1 files to average over: ['sig.inp.24.1'] output: sig.inp s_oo= [26.15424248585914, 26.18122060560367, 26.215644101668481, 26.215235854690501, 26.194835384376489] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.15424248585914, 26.18122060560367, 26.215644101668481, 26.215235854690501, 26.194835384376489] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 0 23 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.15424248585914, 26.18122060560367, 26.215644101668481, 26.215235854690501, 26.194835384376489] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 1 23 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.15424248585914, 26.18122060560367, 26.215644101668481, 26.215235854690501, 26.194835384376489] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 2 23 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.15424248585914, 26.18122060560367, 26.215644101668481, 26.215235854690501, 26.194835384376489] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 3 23 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.15424248585914, 26.18122060560367, 26.215644101668481, 26.215235854690501, 26.194835384376489] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 4 23 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.15424248585914, 26.18122060560367, 26.215644101668481, 26.215235854690501, 26.194835384376489] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 5 23 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.15424248585914, 26.18122060560367, 26.215644101668481, 26.215235854690501, 26.194835384376489] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 6 23 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.15424248585914, 26.18122060560367, 26.215644101668481, 26.215235854690501, 26.194835384376489] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 7 23 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.15424248585914, 26.18122060560367, 26.215644101668481, 26.215235854690501, 26.194835384376489] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 8 23 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.15424248585914, 26.18122060560367, 26.215644101668481, 26.215235854690501, 26.194835384376489] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 9 23 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [300, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.15424248585914, 26.18122060560367, 26.215644101668481, 26.215235854690501, 26.194835384376489] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.00user 0.03system 0:26.28elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1136minor)pagefaults 0swaps /home/yinzping/dmft_w2k_axis3/bin/sjoin.py -m 1.0 case=MgFeGe, indlt=MgFeGe.dlt?, outdlt=imp.?/Delta.imp, inE=MgFeGe.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: MgFeGe.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: MgFeGe.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= [-26.93007282 -27.01157425 -26.95654714 -26.95654737 -26.96289061] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26637698614 /home/yinzping/dmft_w2k_axis3/bin/sgather.py case=MgFeGe, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.25.1'] saverage.py -o sig.inp sig.inp.25.1 files to average over: ['sig.inp.25.1'] output: sig.inp s_oo= [26.146977483343871, 26.17193457033741, 26.21012272019999, 26.20843736050384, 26.190581689967779] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.146977483343871, 26.17193457033741, 26.21012272019999, 26.20843736050384, 26.190581689967779] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 0 24 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.146977483343871, 26.17193457033741, 26.21012272019999, 26.20843736050384, 26.190581689967779] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 1 24 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.146977483343871, 26.17193457033741, 26.21012272019999, 26.20843736050384, 26.190581689967779] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 2 24 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.146977483343871, 26.17193457033741, 26.21012272019999, 26.20843736050384, 26.190581689967779] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 3 24 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.146977483343871, 26.17193457033741, 26.21012272019999, 26.20843736050384, 26.190581689967779] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 4 24 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.146977483343871, 26.17193457033741, 26.21012272019999, 26.20843736050384, 26.190581689967779] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 5 24 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.146977483343871, 26.17193457033741, 26.21012272019999, 26.20843736050384, 26.190581689967779] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 6 24 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.146977483343871, 26.17193457033741, 26.21012272019999, 26.20843736050384, 26.190581689967779] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 7 24 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.146977483343871, 26.17193457033741, 26.21012272019999, 26.20843736050384, 26.190581689967779] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 8 24 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.146977483343871, 26.17193457033741, 26.21012272019999, 26.20843736050384, 26.190581689967779] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 9 24 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [300, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.146977483343871, 26.17193457033741, 26.21012272019999, 26.20843736050384, 26.190581689967779] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.02system 0:25.28elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1136minor)pagefaults 0swaps /home/yinzping/dmft_w2k_axis3/bin/sjoin.py -m 1.0 case=MgFeGe, indlt=MgFeGe.dlt?, outdlt=imp.?/Delta.imp, inE=MgFeGe.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: MgFeGe.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: MgFeGe.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= [-26.93012364 -27.00881403 -26.95583253 -26.95583347 -26.9603789 ] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26931775493 /home/yinzping/dmft_w2k_axis3/bin/sgather.py case=MgFeGe, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.26.1'] saverage.py -o sig.inp sig.inp.26.1 files to average over: ['sig.inp.26.1'] output: sig.inp s_oo= [26.146247368560239, 26.169619492040141, 26.204382991523431, 26.203679104713839, 26.186724471376319] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.146247368560239, 26.169619492040141, 26.204382991523431, 26.203679104713839, 26.186724471376319] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 0 25 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.146247368560239, 26.169619492040141, 26.204382991523431, 26.203679104713839, 26.186724471376319] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 1 25 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.146247368560239, 26.169619492040141, 26.204382991523431, 26.203679104713839, 26.186724471376319] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 2 25 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.146247368560239, 26.169619492040141, 26.204382991523431, 26.203679104713839, 26.186724471376319] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 3 25 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.146247368560239, 26.169619492040141, 26.204382991523431, 26.203679104713839, 26.186724471376319] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 4 25 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.146247368560239, 26.169619492040141, 26.204382991523431, 26.203679104713839, 26.186724471376319] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 5 25 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.146247368560239, 26.169619492040141, 26.204382991523431, 26.203679104713839, 26.186724471376319] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 6 25 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.146247368560239, 26.169619492040141, 26.204382991523431, 26.203679104713839, 26.186724471376319] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 7 25 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.146247368560239, 26.169619492040141, 26.204382991523431, 26.203679104713839, 26.186724471376319] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 8 25 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.146247368560239, 26.169619492040141, 26.204382991523431, 26.203679104713839, 26.186724471376319] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 9 25 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [300, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.146247368560239, 26.169619492040141, 26.204382991523431, 26.203679104713839, 26.186724471376319] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.00user 0.02system 0:24.62elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1135minor)pagefaults 0swaps /home/yinzping/dmft_w2k_axis3/bin/sjoin.py -m 1.0 case=MgFeGe, indlt=MgFeGe.dlt?, outdlt=imp.?/Delta.imp, inE=MgFeGe.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: MgFeGe.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: MgFeGe.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= [-26.92856123 -27.01013462 -26.95484597 -26.95484637 -26.96148456] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.264336236 /home/yinzping/dmft_w2k_axis3/bin/sgather.py case=MgFeGe, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.27.1'] saverage.py -o sig.inp sig.inp.27.1 files to average over: ['sig.inp.27.1'] output: sig.inp s_oo= [26.154967370046709, 26.177101597679421, 26.209171802130101, 26.209834518656031, 26.193451054165511] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.154967370046709, 26.177101597679421, 26.209171802130101, 26.209834518656031, 26.193451054165511] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 0 26 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.154967370046709, 26.177101597679421, 26.209171802130101, 26.209834518656031, 26.193451054165511] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 1 26 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.154967370046709, 26.177101597679421, 26.209171802130101, 26.209834518656031, 26.193451054165511] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 2 26 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.154967370046709, 26.177101597679421, 26.209171802130101, 26.209834518656031, 26.193451054165511] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 3 26 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.154967370046709, 26.177101597679421, 26.209171802130101, 26.209834518656031, 26.193451054165511] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 4 26 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.154967370046709, 26.177101597679421, 26.209171802130101, 26.209834518656031, 26.193451054165511] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 5 26 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.154967370046709, 26.177101597679421, 26.209171802130101, 26.209834518656031, 26.193451054165511] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 6 26 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.154967370046709, 26.177101597679421, 26.209171802130101, 26.209834518656031, 26.193451054165511] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 7 26 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.154967370046709, 26.177101597679421, 26.209171802130101, 26.209834518656031, 26.193451054165511] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 8 26 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.154967370046709, 26.177101597679421, 26.209171802130101, 26.209834518656031, 26.193451054165511] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 9 26 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [300, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.154967370046709, 26.177101597679421, 26.209171802130101, 26.209834518656031, 26.193451054165511] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.01system 0:25.18elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1137minor)pagefaults 0swaps /home/yinzping/dmft_w2k_axis3/bin/sjoin.py -m 1.0 case=MgFeGe, indlt=MgFeGe.dlt?, outdlt=imp.?/Delta.imp, inE=MgFeGe.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: MgFeGe.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: MgFeGe.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= [-26.9300021 -27.0063259 -26.95491872 -26.95491834 -26.9577723 ] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26245774532 /home/yinzping/dmft_w2k_axis3/bin/sgather.py case=MgFeGe, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.28.1'] saverage.py -o sig.inp sig.inp.28.1 files to average over: ['sig.inp.28.1'] output: sig.inp s_oo= [26.15180945440682, 26.173201949352141, 26.20852430377716, 26.209240952482329, 26.19378179909711] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.15180945440682, 26.173201949352141, 26.20852430377716, 26.209240952482329, 26.19378179909711] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 0 27 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.15180945440682, 26.173201949352141, 26.20852430377716, 26.209240952482329, 26.19378179909711] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 1 27 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.15180945440682, 26.173201949352141, 26.20852430377716, 26.209240952482329, 26.19378179909711] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 2 27 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.15180945440682, 26.173201949352141, 26.20852430377716, 26.209240952482329, 26.19378179909711] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 3 27 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.15180945440682, 26.173201949352141, 26.20852430377716, 26.209240952482329, 26.19378179909711] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 4 27 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.15180945440682, 26.173201949352141, 26.20852430377716, 26.209240952482329, 26.19378179909711] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 5 27 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.15180945440682, 26.173201949352141, 26.20852430377716, 26.209240952482329, 26.19378179909711] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 6 27 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.15180945440682, 26.173201949352141, 26.20852430377716, 26.209240952482329, 26.19378179909711] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 7 27 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.15180945440682, 26.173201949352141, 26.20852430377716, 26.209240952482329, 26.19378179909711] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 8 27 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.15180945440682, 26.173201949352141, 26.20852430377716, 26.209240952482329, 26.19378179909711] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 9 27 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [300, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.15180945440682, 26.173201949352141, 26.20852430377716, 26.209240952482329, 26.19378179909711] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.02system 0:25.04elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1136minor)pagefaults 0swaps /home/yinzping/dmft_w2k_axis3/bin/sjoin.py -m 1.0 case=MgFeGe, indlt=MgFeGe.dlt?, outdlt=imp.?/Delta.imp, inE=MgFeGe.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: MgFeGe.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: MgFeGe.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= [-26.9284838 -27.00751677 -26.95406819 -26.95406778 -26.95904383] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.2621151176 /home/yinzping/dmft_w2k_axis3/bin/sgather.py case=MgFeGe, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.29.1'] saverage.py -o sig.inp sig.inp.29.1 files to average over: ['sig.inp.29.1'] output: sig.inp s_oo= [26.14372426483553, 26.16539332168065, 26.203197422055659, 26.202164737455981, 26.187795661913601] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14372426483553, 26.16539332168065, 26.203197422055659, 26.202164737455981, 26.187795661913601] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 0 28 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14372426483553, 26.16539332168065, 26.203197422055659, 26.202164737455981, 26.187795661913601] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 1 28 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14372426483553, 26.16539332168065, 26.203197422055659, 26.202164737455981, 26.187795661913601] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 2 28 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14372426483553, 26.16539332168065, 26.203197422055659, 26.202164737455981, 26.187795661913601] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 3 28 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14372426483553, 26.16539332168065, 26.203197422055659, 26.202164737455981, 26.187795661913601] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 4 28 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14372426483553, 26.16539332168065, 26.203197422055659, 26.202164737455981, 26.187795661913601] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 5 28 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14372426483553, 26.16539332168065, 26.203197422055659, 26.202164737455981, 26.187795661913601] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 6 28 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14372426483553, 26.16539332168065, 26.203197422055659, 26.202164737455981, 26.187795661913601] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 7 28 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14372426483553, 26.16539332168065, 26.203197422055659, 26.202164737455981, 26.187795661913601] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 8 28 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14372426483553, 26.16539332168065, 26.203197422055659, 26.202164737455981, 26.187795661913601] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 9 28 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [300, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14372426483553, 26.16539332168065, 26.203197422055659, 26.202164737455981, 26.187795661913601] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.02system 0:25.36elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1135minor)pagefaults 0swaps /home/yinzping/dmft_w2k_axis3/bin/sjoin.py -m 1.0 case=MgFeGe, indlt=MgFeGe.dlt?, outdlt=imp.?/Delta.imp, inE=MgFeGe.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: MgFeGe.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: MgFeGe.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= [-26.92840388 -27.0114742 -26.95502334 -26.95502392 -26.96305107] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26602869029 /home/yinzping/dmft_w2k_axis3/bin/sgather.py case=MgFeGe, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.30.1'] saverage.py -o sig.inp sig.inp.30.1 files to average over: ['sig.inp.30.1'] output: sig.inp s_oo= [26.14366627451734, 26.16348110583461, 26.201501917971491, 26.200774840631951, 26.187559180532819] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14366627451734, 26.16348110583461, 26.201501917971491, 26.200774840631951, 26.187559180532819] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 0 29 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14366627451734, 26.16348110583461, 26.201501917971491, 26.200774840631951, 26.187559180532819] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 1 29 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14366627451734, 26.16348110583461, 26.201501917971491, 26.200774840631951, 26.187559180532819] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 2 29 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14366627451734, 26.16348110583461, 26.201501917971491, 26.200774840631951, 26.187559180532819] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 3 29 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14366627451734, 26.16348110583461, 26.201501917971491, 26.200774840631951, 26.187559180532819] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 4 29 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14366627451734, 26.16348110583461, 26.201501917971491, 26.200774840631951, 26.187559180532819] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 5 29 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14366627451734, 26.16348110583461, 26.201501917971491, 26.200774840631951, 26.187559180532819] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 6 29 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14366627451734, 26.16348110583461, 26.201501917971491, 26.200774840631951, 26.187559180532819] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 7 29 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14366627451734, 26.16348110583461, 26.201501917971491, 26.200774840631951, 26.187559180532819] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 8 29 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14366627451734, 26.16348110583461, 26.201501917971491, 26.200774840631951, 26.187559180532819] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 9 29 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [300, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14366627451734, 26.16348110583461, 26.201501917971491, 26.200774840631951, 26.187559180532819] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.01system 0:25.38elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1137minor)pagefaults 0swaps /home/yinzping/dmft_w2k_axis3/bin/sjoin.py -m 1.0 case=MgFeGe, indlt=MgFeGe.dlt?, outdlt=imp.?/Delta.imp, inE=MgFeGe.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: MgFeGe.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: MgFeGe.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= [-26.92847098 -27.00662183 -26.9537584 -26.95375881 -26.95839869] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.266283375 /home/yinzping/dmft_w2k_axis3/bin/sgather.py case=MgFeGe, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.31.1'] saverage.py -o sig.inp sig.inp.31.1 files to average over: ['sig.inp.31.1'] output: sig.inp s_oo= [26.150685150564161, 26.173579974289201, 26.20707398859998, 26.206916378604401, 26.190765671100099] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.150685150564161, 26.173579974289201, 26.20707398859998, 26.206916378604401, 26.190765671100099] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 0 30 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.150685150564161, 26.173579974289201, 26.20707398859998, 26.206916378604401, 26.190765671100099] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 1 30 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.150685150564161, 26.173579974289201, 26.20707398859998, 26.206916378604401, 26.190765671100099] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 2 30 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.150685150564161, 26.173579974289201, 26.20707398859998, 26.206916378604401, 26.190765671100099] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 3 30 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.150685150564161, 26.173579974289201, 26.20707398859998, 26.206916378604401, 26.190765671100099] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 4 30 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.150685150564161, 26.173579974289201, 26.20707398859998, 26.206916378604401, 26.190765671100099] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 5 30 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.150685150564161, 26.173579974289201, 26.20707398859998, 26.206916378604401, 26.190765671100099] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 6 30 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.150685150564161, 26.173579974289201, 26.20707398859998, 26.206916378604401, 26.190765671100099] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 7 30 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.150685150564161, 26.173579974289201, 26.20707398859998, 26.206916378604401, 26.190765671100099] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 8 30 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.150685150564161, 26.173579974289201, 26.20707398859998, 26.206916378604401, 26.190765671100099] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 9 30 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [300, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.150685150564161, 26.173579974289201, 26.20707398859998, 26.206916378604401, 26.190765671100099] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.00user 0.02system 0:25.18elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1136minor)pagefaults 0swaps /home/yinzping/dmft_w2k_axis3/bin/sjoin.py -m 1.0 case=MgFeGe, indlt=MgFeGe.dlt?, outdlt=imp.?/Delta.imp, inE=MgFeGe.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: MgFeGe.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: MgFeGe.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= [-26.92912411 -27.01256126 -26.95578997 -26.95579006 -26.96380668] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26078431136 /home/yinzping/dmft_w2k_axis3/bin/sgather.py case=MgFeGe, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.32.1'] saverage.py -o sig.inp sig.inp.32.1 files to average over: ['sig.inp.32.1'] output: sig.inp s_oo= [26.149651525499159, 26.171805439172442, 26.206863898076382, 26.206318935696899, 26.191155690668801] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.149651525499159, 26.171805439172442, 26.206863898076382, 26.206318935696899, 26.191155690668801] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 0 31 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.149651525499159, 26.171805439172442, 26.206863898076382, 26.206318935696899, 26.191155690668801] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 1 31 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.149651525499159, 26.171805439172442, 26.206863898076382, 26.206318935696899, 26.191155690668801] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 2 31 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.149651525499159, 26.171805439172442, 26.206863898076382, 26.206318935696899, 26.191155690668801] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 3 31 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.149651525499159, 26.171805439172442, 26.206863898076382, 26.206318935696899, 26.191155690668801] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 4 31 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.149651525499159, 26.171805439172442, 26.206863898076382, 26.206318935696899, 26.191155690668801] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 5 31 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.149651525499159, 26.171805439172442, 26.206863898076382, 26.206318935696899, 26.191155690668801] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 6 31 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.149651525499159, 26.171805439172442, 26.206863898076382, 26.206318935696899, 26.191155690668801] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 7 31 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.149651525499159, 26.171805439172442, 26.206863898076382, 26.206318935696899, 26.191155690668801] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 8 31 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.149651525499159, 26.171805439172442, 26.206863898076382, 26.206318935696899, 26.191155690668801] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 9 31 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [300, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.149651525499159, 26.171805439172442, 26.206863898076382, 26.206318935696899, 26.191155690668801] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.02system 0:26.23elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1136minor)pagefaults 0swaps /home/yinzping/dmft_w2k_axis3/bin/sjoin.py -m 1.0 case=MgFeGe, indlt=MgFeGe.dlt?, outdlt=imp.?/Delta.imp, inE=MgFeGe.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: MgFeGe.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: MgFeGe.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= [-26.92672481 -27.01064156 -26.95358538 -26.95358568 -26.96225441] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26417245782 /home/yinzping/dmft_w2k_axis3/bin/sgather.py case=MgFeGe, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.33.1'] saverage.py -o sig.inp sig.inp.33.1 files to average over: ['sig.inp.33.1'] output: sig.inp s_oo= [26.141190361845311, 26.162974217534089, 26.201414851597981, 26.198925122746768, 26.185223789260849] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.141190361845311, 26.162974217534089, 26.201414851597981, 26.198925122746768, 26.185223789260849] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 0 32 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.141190361845311, 26.162974217534089, 26.201414851597981, 26.198925122746768, 26.185223789260849] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 1 32 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.141190361845311, 26.162974217534089, 26.201414851597981, 26.198925122746768, 26.185223789260849] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 2 32 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.141190361845311, 26.162974217534089, 26.201414851597981, 26.198925122746768, 26.185223789260849] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 3 32 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.141190361845311, 26.162974217534089, 26.201414851597981, 26.198925122746768, 26.185223789260849] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 4 32 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.141190361845311, 26.162974217534089, 26.201414851597981, 26.198925122746768, 26.185223789260849] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 5 32 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.141190361845311, 26.162974217534089, 26.201414851597981, 26.198925122746768, 26.185223789260849] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 6 32 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.141190361845311, 26.162974217534089, 26.201414851597981, 26.198925122746768, 26.185223789260849] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 7 32 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.141190361845311, 26.162974217534089, 26.201414851597981, 26.198925122746768, 26.185223789260849] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 8 32 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.141190361845311, 26.162974217534089, 26.201414851597981, 26.198925122746768, 26.185223789260849] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 9 32 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [300, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.141190361845311, 26.162974217534089, 26.201414851597981, 26.198925122746768, 26.185223789260849] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.02system 0:25.24elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1136minor)pagefaults 0swaps /home/yinzping/dmft_w2k_axis3/bin/sjoin.py -m 1.0 case=MgFeGe, indlt=MgFeGe.dlt?, outdlt=imp.?/Delta.imp, inE=MgFeGe.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: MgFeGe.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: MgFeGe.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= [-26.92690483 -27.008193 -26.95321056 -26.95321196 -26.95953862] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26203849377 /home/yinzping/dmft_w2k_axis3/bin/sgather.py case=MgFeGe, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.34.1'] saverage.py -o sig.inp sig.inp.34.1 files to average over: ['sig.inp.34.1'] output: sig.inp s_oo= [26.14702697095094, 26.17016527297482, 26.204348531003738, 26.204229060414939, 26.187283228109791] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14702697095094, 26.17016527297482, 26.204348531003738, 26.204229060414939, 26.187283228109791] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 0 33 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14702697095094, 26.17016527297482, 26.204348531003738, 26.204229060414939, 26.187283228109791] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 1 33 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14702697095094, 26.17016527297482, 26.204348531003738, 26.204229060414939, 26.187283228109791] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 2 33 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14702697095094, 26.17016527297482, 26.204348531003738, 26.204229060414939, 26.187283228109791] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 3 33 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14702697095094, 26.17016527297482, 26.204348531003738, 26.204229060414939, 26.187283228109791] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 4 33 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14702697095094, 26.17016527297482, 26.204348531003738, 26.204229060414939, 26.187283228109791] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 5 33 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14702697095094, 26.17016527297482, 26.204348531003738, 26.204229060414939, 26.187283228109791] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 6 33 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14702697095094, 26.17016527297482, 26.204348531003738, 26.204229060414939, 26.187283228109791] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 7 33 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14702697095094, 26.17016527297482, 26.204348531003738, 26.204229060414939, 26.187283228109791] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 8 33 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14702697095094, 26.17016527297482, 26.204348531003738, 26.204229060414939, 26.187283228109791] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 9 33 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [300, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14702697095094, 26.17016527297482, 26.204348531003738, 26.204229060414939, 26.187283228109791] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.01system 0:24.76elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1135minor)pagefaults 0swaps /home/yinzping/dmft_w2k_axis3/bin/sjoin.py -m 1.0 case=MgFeGe, indlt=MgFeGe.dlt?, outdlt=imp.?/Delta.imp, inE=MgFeGe.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: MgFeGe.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: MgFeGe.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= [-26.927907 -27.0048015 -26.95317473 -26.95317479 -26.95650114] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.2629880084 /home/yinzping/dmft_w2k_axis3/bin/sgather.py case=MgFeGe, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.35.1'] saverage.py -o sig.inp sig.inp.35.1 files to average over: ['sig.inp.35.1'] output: sig.inp s_oo= [26.14799633077746, 26.168502687429879, 26.20352106999507, 26.20374752449197, 26.189639969147191] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14799633077746, 26.168502687429879, 26.20352106999507, 26.20374752449197, 26.189639969147191] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 0 34 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14799633077746, 26.168502687429879, 26.20352106999507, 26.20374752449197, 26.189639969147191] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 1 34 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14799633077746, 26.168502687429879, 26.20352106999507, 26.20374752449197, 26.189639969147191] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 2 34 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14799633077746, 26.168502687429879, 26.20352106999507, 26.20374752449197, 26.189639969147191] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 3 34 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14799633077746, 26.168502687429879, 26.20352106999507, 26.20374752449197, 26.189639969147191] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 4 34 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14799633077746, 26.168502687429879, 26.20352106999507, 26.20374752449197, 26.189639969147191] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 5 34 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14799633077746, 26.168502687429879, 26.20352106999507, 26.20374752449197, 26.189639969147191] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 6 34 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14799633077746, 26.168502687429879, 26.20352106999507, 26.20374752449197, 26.189639969147191] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 7 34 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14799633077746, 26.168502687429879, 26.20352106999507, 26.20374752449197, 26.189639969147191] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 8 34 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14799633077746, 26.168502687429879, 26.20352106999507, 26.20374752449197, 26.189639969147191] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 9 34 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [300, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14799633077746, 26.168502687429879, 26.20352106999507, 26.20374752449197, 26.189639969147191] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.02system 0:27.62elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1137minor)pagefaults 0swaps /home/yinzping/dmft_w2k_axis3/bin/sjoin.py -m 1.0 case=MgFeGe, indlt=MgFeGe.dlt?, outdlt=imp.?/Delta.imp, inE=MgFeGe.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: MgFeGe.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: MgFeGe.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= [-26.92509575 -27.0046024 -26.95094545 -26.95094532 -26.95629376] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26527811415 /home/yinzping/dmft_w2k_axis3/bin/sgather.py case=MgFeGe, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.36.1'] saverage.py -o sig.inp sig.inp.36.1 files to average over: ['sig.inp.36.1'] output: sig.inp s_oo= [26.139450626618761, 26.161026454483181, 26.200058256078592, 26.19978340826373, 26.185761368957259] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.139450626618761, 26.161026454483181, 26.200058256078592, 26.19978340826373, 26.185761368957259] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 0 35 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.139450626618761, 26.161026454483181, 26.200058256078592, 26.19978340826373, 26.185761368957259] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 1 35 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.139450626618761, 26.161026454483181, 26.200058256078592, 26.19978340826373, 26.185761368957259] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 2 35 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.139450626618761, 26.161026454483181, 26.200058256078592, 26.19978340826373, 26.185761368957259] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 3 35 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.139450626618761, 26.161026454483181, 26.200058256078592, 26.19978340826373, 26.185761368957259] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 4 35 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.139450626618761, 26.161026454483181, 26.200058256078592, 26.19978340826373, 26.185761368957259] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 5 35 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.139450626618761, 26.161026454483181, 26.200058256078592, 26.19978340826373, 26.185761368957259] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 6 35 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.139450626618761, 26.161026454483181, 26.200058256078592, 26.19978340826373, 26.185761368957259] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 7 35 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.139450626618761, 26.161026454483181, 26.200058256078592, 26.19978340826373, 26.185761368957259] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 8 35 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.139450626618761, 26.161026454483181, 26.200058256078592, 26.19978340826373, 26.185761368957259] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 9 35 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [300, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.139450626618761, 26.161026454483181, 26.200058256078592, 26.19978340826373, 26.185761368957259] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.01system 0:25.58elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1136minor)pagefaults 0swaps /home/yinzping/dmft_w2k_axis3/bin/sjoin.py -m 1.0 case=MgFeGe, indlt=MgFeGe.dlt?, outdlt=imp.?/Delta.imp, inE=MgFeGe.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: MgFeGe.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: MgFeGe.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= [-26.92645736 -27.01186635 -26.95388141 -26.95388156 -26.96337211] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25887092785 /home/yinzping/dmft_w2k_axis3/bin/sgather.py case=MgFeGe, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.37.1'] saverage.py -o sig.inp sig.inp.37.1 files to average over: ['sig.inp.37.1'] output: sig.inp s_oo= [26.146587163178019, 26.169512512559439, 26.203321899227362, 26.20491352246378, 26.18774911105557] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.146587163178019, 26.169512512559439, 26.203321899227362, 26.20491352246378, 26.18774911105557] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 0 36 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.146587163178019, 26.169512512559439, 26.203321899227362, 26.20491352246378, 26.18774911105557] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 1 36 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.146587163178019, 26.169512512559439, 26.203321899227362, 26.20491352246378, 26.18774911105557] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 2 36 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.146587163178019, 26.169512512559439, 26.203321899227362, 26.20491352246378, 26.18774911105557] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 3 36 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.146587163178019, 26.169512512559439, 26.203321899227362, 26.20491352246378, 26.18774911105557] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 4 36 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.146587163178019, 26.169512512559439, 26.203321899227362, 26.20491352246378, 26.18774911105557] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 5 36 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.146587163178019, 26.169512512559439, 26.203321899227362, 26.20491352246378, 26.18774911105557] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 6 36 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.146587163178019, 26.169512512559439, 26.203321899227362, 26.20491352246378, 26.18774911105557] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 7 36 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.146587163178019, 26.169512512559439, 26.203321899227362, 26.20491352246378, 26.18774911105557] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 8 36 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.146587163178019, 26.169512512559439, 26.203321899227362, 26.20491352246378, 26.18774911105557] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 9 36 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [300, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.146587163178019, 26.169512512559439, 26.203321899227362, 26.20491352246378, 26.18774911105557] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.02system 0:24.56elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1136minor)pagefaults 0swaps /home/yinzping/dmft_w2k_axis3/bin/sjoin.py -m 1.0 case=MgFeGe, indlt=MgFeGe.dlt?, outdlt=imp.?/Delta.imp, inE=MgFeGe.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: MgFeGe.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: MgFeGe.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= [-26.92306307 -27.00818593 -26.9505011 -26.9505002 -26.9599554 ] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25678304012 /home/yinzping/dmft_w2k_axis3/bin/sgather.py case=MgFeGe, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.38.1'] saverage.py -o sig.inp sig.inp.38.1 files to average over: ['sig.inp.38.1'] output: sig.inp s_oo= [26.14133245082051, 26.165145204025599, 26.200282725430149, 26.201387898716451, 26.183006559628279] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14133245082051, 26.165145204025599, 26.200282725430149, 26.201387898716451, 26.183006559628279] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 0 37 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14133245082051, 26.165145204025599, 26.200282725430149, 26.201387898716451, 26.183006559628279] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 1 37 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14133245082051, 26.165145204025599, 26.200282725430149, 26.201387898716451, 26.183006559628279] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 2 37 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14133245082051, 26.165145204025599, 26.200282725430149, 26.201387898716451, 26.183006559628279] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 3 37 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14133245082051, 26.165145204025599, 26.200282725430149, 26.201387898716451, 26.183006559628279] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 4 37 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14133245082051, 26.165145204025599, 26.200282725430149, 26.201387898716451, 26.183006559628279] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 5 37 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14133245082051, 26.165145204025599, 26.200282725430149, 26.201387898716451, 26.183006559628279] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 6 37 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14133245082051, 26.165145204025599, 26.200282725430149, 26.201387898716451, 26.183006559628279] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 7 37 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14133245082051, 26.165145204025599, 26.200282725430149, 26.201387898716451, 26.183006559628279] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 8 37 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14133245082051, 26.165145204025599, 26.200282725430149, 26.201387898716451, 26.183006559628279] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 9 37 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [300, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14133245082051, 26.165145204025599, 26.200282725430149, 26.201387898716451, 26.183006559628279] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.02system 0:27.81elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1135minor)pagefaults 0swaps /home/yinzping/dmft_w2k_axis3/bin/sjoin.py -m 1.0 case=MgFeGe, indlt=MgFeGe.dlt?, outdlt=imp.?/Delta.imp, inE=MgFeGe.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: MgFeGe.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: MgFeGe.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= [-26.92063974 -26.9993285 -26.94626347 -26.94626285 -26.95096022] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26287851508 /home/yinzping/dmft_w2k_axis3/bin/sgather.py case=MgFeGe, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.39.1'] saverage.py -o sig.inp sig.inp.39.1 files to average over: ['sig.inp.39.1'] output: sig.inp s_oo= [26.145554340537249, 26.16806733284778, 26.201062911144572, 26.201142901326492, 26.18447611123452] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.145554340537249, 26.16806733284778, 26.201062911144572, 26.201142901326492, 26.18447611123452] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 0 38 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.145554340537249, 26.16806733284778, 26.201062911144572, 26.201142901326492, 26.18447611123452] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 1 38 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.145554340537249, 26.16806733284778, 26.201062911144572, 26.201142901326492, 26.18447611123452] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 2 38 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.145554340537249, 26.16806733284778, 26.201062911144572, 26.201142901326492, 26.18447611123452] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 3 38 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.145554340537249, 26.16806733284778, 26.201062911144572, 26.201142901326492, 26.18447611123452] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 4 38 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.145554340537249, 26.16806733284778, 26.201062911144572, 26.201142901326492, 26.18447611123452] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 5 38 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.145554340537249, 26.16806733284778, 26.201062911144572, 26.201142901326492, 26.18447611123452] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 6 38 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.145554340537249, 26.16806733284778, 26.201062911144572, 26.201142901326492, 26.18447611123452] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 7 38 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.145554340537249, 26.16806733284778, 26.201062911144572, 26.201142901326492, 26.18447611123452] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 8 38 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.145554340537249, 26.16806733284778, 26.201062911144572, 26.201142901326492, 26.18447611123452] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 9 38 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [300, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.145554340537249, 26.16806733284778, 26.201062911144572, 26.201142901326492, 26.18447611123452] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.01system 0:24.88elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1138minor)pagefaults 0swaps /home/yinzping/dmft_w2k_axis3/bin/sjoin.py -m 1.0 case=MgFeGe, indlt=MgFeGe.dlt?, outdlt=imp.?/Delta.imp, inE=MgFeGe.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: MgFeGe.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: MgFeGe.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= [-26.92107538 -26.99996561 -26.94660202 -26.94660198 -26.95159556] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26552569537 /home/yinzping/dmft_w2k_axis3/bin/sgather.py case=MgFeGe, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.40.1'] saverage.py -o sig.inp sig.inp.40.1 files to average over: ['sig.inp.40.1'] output: sig.inp s_oo= [26.14709685396922, 26.170769031201051, 26.206279759766002, 26.206036310613332, 26.18914063833871] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14709685396922, 26.170769031201051, 26.206279759766002, 26.206036310613332, 26.18914063833871] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 0 39 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14709685396922, 26.170769031201051, 26.206279759766002, 26.206036310613332, 26.18914063833871] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 1 39 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14709685396922, 26.170769031201051, 26.206279759766002, 26.206036310613332, 26.18914063833871] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 2 39 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14709685396922, 26.170769031201051, 26.206279759766002, 26.206036310613332, 26.18914063833871] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 3 39 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14709685396922, 26.170769031201051, 26.206279759766002, 26.206036310613332, 26.18914063833871] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 4 39 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14709685396922, 26.170769031201051, 26.206279759766002, 26.206036310613332, 26.18914063833871] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 5 39 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14709685396922, 26.170769031201051, 26.206279759766002, 26.206036310613332, 26.18914063833871] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 6 39 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14709685396922, 26.170769031201051, 26.206279759766002, 26.206036310613332, 26.18914063833871] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 7 39 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14709685396922, 26.170769031201051, 26.206279759766002, 26.206036310613332, 26.18914063833871] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 8 39 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14709685396922, 26.170769031201051, 26.206279759766002, 26.206036310613332, 26.18914063833871] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 9 39 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [300, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14709685396922, 26.170769031201051, 26.206279759766002, 26.206036310613332, 26.18914063833871] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.02user 0.02system 0:24.56elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1135minor)pagefaults 0swaps /home/yinzping/dmft_w2k_axis3/bin/sjoin.py -m 1.0 case=MgFeGe, indlt=MgFeGe.dlt?, outdlt=imp.?/Delta.imp, inE=MgFeGe.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: MgFeGe.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: MgFeGe.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= [-26.92008114 -27.00240636 -26.94661441 -26.94661455 -26.95435256] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26368169493 /home/yinzping/dmft_w2k_axis3/bin/sgather.py case=MgFeGe, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.41.1'] saverage.py -o sig.inp sig.inp.41.1 files to average over: ['sig.inp.41.1'] output: sig.inp s_oo= [26.144838244339759, 26.166226720378521, 26.20231888999173, 26.203185157606331, 26.187913038585229] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.144838244339759, 26.166226720378521, 26.20231888999173, 26.203185157606331, 26.187913038585229] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 0 40 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.144838244339759, 26.166226720378521, 26.20231888999173, 26.203185157606331, 26.187913038585229] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 1 40 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.144838244339759, 26.166226720378521, 26.20231888999173, 26.203185157606331, 26.187913038585229] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 2 40 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.144838244339759, 26.166226720378521, 26.20231888999173, 26.203185157606331, 26.187913038585229] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 3 40 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.144838244339759, 26.166226720378521, 26.20231888999173, 26.203185157606331, 26.187913038585229] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 4 40 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.144838244339759, 26.166226720378521, 26.20231888999173, 26.203185157606331, 26.187913038585229] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 5 40 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.144838244339759, 26.166226720378521, 26.20231888999173, 26.203185157606331, 26.187913038585229] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 6 40 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.144838244339759, 26.166226720378521, 26.20231888999173, 26.203185157606331, 26.187913038585229] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 7 40 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.144838244339759, 26.166226720378521, 26.20231888999173, 26.203185157606331, 26.187913038585229] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 8 40 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.144838244339759, 26.166226720378521, 26.20231888999173, 26.203185157606331, 26.187913038585229] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 9 40 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [300, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.144838244339759, 26.166226720378521, 26.20231888999173, 26.203185157606331, 26.187913038585229] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.00user 0.01system 0:24.87elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1136minor)pagefaults 0swaps /home/yinzping/dmft_w2k_axis3/bin/sjoin.py -m 1.0 case=MgFeGe, indlt=MgFeGe.dlt?, outdlt=imp.?/Delta.imp, inE=MgFeGe.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: MgFeGe.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: MgFeGe.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= [-26.92087025 -27.00327206 -26.94756827 -26.94756778 -26.95485829] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.2672752083 /home/yinzping/dmft_w2k_axis3/bin/sgather.py case=MgFeGe, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.42.1'] saverage.py -o sig.inp sig.inp.42.1 files to average over: ['sig.inp.42.1'] output: sig.inp s_oo= [26.14273525570632, 26.165375122537231, 26.202776720963911, 26.202806496725199, 26.186843694497039] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14273525570632, 26.165375122537231, 26.202776720963911, 26.202806496725199, 26.186843694497039] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 0 41 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14273525570632, 26.165375122537231, 26.202776720963911, 26.202806496725199, 26.186843694497039] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 1 41 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14273525570632, 26.165375122537231, 26.202776720963911, 26.202806496725199, 26.186843694497039] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 2 41 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14273525570632, 26.165375122537231, 26.202776720963911, 26.202806496725199, 26.186843694497039] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 3 41 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14273525570632, 26.165375122537231, 26.202776720963911, 26.202806496725199, 26.186843694497039] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 4 41 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14273525570632, 26.165375122537231, 26.202776720963911, 26.202806496725199, 26.186843694497039] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 5 41 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14273525570632, 26.165375122537231, 26.202776720963911, 26.202806496725199, 26.186843694497039] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 6 41 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14273525570632, 26.165375122537231, 26.202776720963911, 26.202806496725199, 26.186843694497039] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 7 41 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14273525570632, 26.165375122537231, 26.202776720963911, 26.202806496725199, 26.186843694497039] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 8 41 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14273525570632, 26.165375122537231, 26.202776720963911, 26.202806496725199, 26.186843694497039] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 9 41 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [300, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14273525570632, 26.165375122537231, 26.202776720963911, 26.202806496725199, 26.186843694497039] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.02system 0:24.94elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1135minor)pagefaults 0swaps /home/yinzping/dmft_w2k_axis3/bin/sjoin.py -m 1.0 case=MgFeGe, indlt=MgFeGe.dlt?, outdlt=imp.?/Delta.imp, inE=MgFeGe.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: MgFeGe.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: MgFeGe.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= [-26.91582259 -26.99595805 -26.94213229 -26.94213228 -26.94799067] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26014005176 /home/yinzping/dmft_w2k_axis3/bin/sgather.py case=MgFeGe, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.43.1'] saverage.py -o sig.inp sig.inp.43.1 files to average over: ['sig.inp.43.1'] output: sig.inp s_oo= [26.134666489564299, 26.154001235760742, 26.192729952687301, 26.19165664605206, 26.179911752167651] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.134666489564299, 26.154001235760742, 26.192729952687301, 26.19165664605206, 26.179911752167651] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 0 42 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.134666489564299, 26.154001235760742, 26.192729952687301, 26.19165664605206, 26.179911752167651] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 1 42 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.134666489564299, 26.154001235760742, 26.192729952687301, 26.19165664605206, 26.179911752167651] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 2 42 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.134666489564299, 26.154001235760742, 26.192729952687301, 26.19165664605206, 26.179911752167651] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 3 42 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.134666489564299, 26.154001235760742, 26.192729952687301, 26.19165664605206, 26.179911752167651] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 4 42 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.134666489564299, 26.154001235760742, 26.192729952687301, 26.19165664605206, 26.179911752167651] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 5 42 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.134666489564299, 26.154001235760742, 26.192729952687301, 26.19165664605206, 26.179911752167651] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 6 42 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.134666489564299, 26.154001235760742, 26.192729952687301, 26.19165664605206, 26.179911752167651] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 7 42 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.134666489564299, 26.154001235760742, 26.192729952687301, 26.19165664605206, 26.179911752167651] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 8 42 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.134666489564299, 26.154001235760742, 26.192729952687301, 26.19165664605206, 26.179911752167651] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 9 42 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [300, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.134666489564299, 26.154001235760742, 26.192729952687301, 26.19165664605206, 26.179911752167651] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.02system 0:25.02elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1135minor)pagefaults 0swaps /home/yinzping/dmft_w2k_axis3/bin/sjoin.py -m 1.0 case=MgFeGe, indlt=MgFeGe.dlt?, outdlt=imp.?/Delta.imp, inE=MgFeGe.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: MgFeGe.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: MgFeGe.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= [-26.91935975 -27.00405648 -26.9464794 -26.94648 -26.95603077] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.2632616658 /home/yinzping/dmft_w2k_axis3/bin/sgather.py case=MgFeGe, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.44.1'] saverage.py -o sig.inp sig.inp.44.1 files to average over: ['sig.inp.44.1'] output: sig.inp s_oo= [26.146082725960049, 26.170718219961021, 26.201946961337519, 26.20175659471953, 26.18308221030485] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.146082725960049, 26.170718219961021, 26.201946961337519, 26.20175659471953, 26.18308221030485] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 0 43 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.146082725960049, 26.170718219961021, 26.201946961337519, 26.20175659471953, 26.18308221030485] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 1 43 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.146082725960049, 26.170718219961021, 26.201946961337519, 26.20175659471953, 26.18308221030485] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 2 43 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.146082725960049, 26.170718219961021, 26.201946961337519, 26.20175659471953, 26.18308221030485] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 3 43 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.146082725960049, 26.170718219961021, 26.201946961337519, 26.20175659471953, 26.18308221030485] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 4 43 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.146082725960049, 26.170718219961021, 26.201946961337519, 26.20175659471953, 26.18308221030485] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 5 43 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.146082725960049, 26.170718219961021, 26.201946961337519, 26.20175659471953, 26.18308221030485] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 6 43 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.146082725960049, 26.170718219961021, 26.201946961337519, 26.20175659471953, 26.18308221030485] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 7 43 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.146082725960049, 26.170718219961021, 26.201946961337519, 26.20175659471953, 26.18308221030485] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 8 43 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.146082725960049, 26.170718219961021, 26.201946961337519, 26.20175659471953, 26.18308221030485] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 9 43 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [300, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.146082725960049, 26.170718219961021, 26.201946961337519, 26.20175659471953, 26.18308221030485] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.02system 0:24.82elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1136minor)pagefaults 0swaps /home/yinzping/dmft_w2k_axis3/bin/sjoin.py -m 1.0 case=MgFeGe, indlt=MgFeGe.dlt?, outdlt=imp.?/Delta.imp, inE=MgFeGe.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: MgFeGe.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: MgFeGe.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= [-26.91932431 -26.99955514 -26.94543918 -26.94543929 -26.95101508] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25743188159 /home/yinzping/dmft_w2k_axis3/bin/sgather.py case=MgFeGe, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.45.1'] saverage.py -o sig.inp sig.inp.45.1 files to average over: ['sig.inp.45.1'] output: sig.inp s_oo= [26.131694537112821, 26.151151275915929, 26.191203692028811, 26.19155588320951, 26.178337249047249] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.131694537112821, 26.151151275915929, 26.191203692028811, 26.19155588320951, 26.178337249047249] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 0 44 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.131694537112821, 26.151151275915929, 26.191203692028811, 26.19155588320951, 26.178337249047249] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 1 44 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.131694537112821, 26.151151275915929, 26.191203692028811, 26.19155588320951, 26.178337249047249] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 2 44 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.131694537112821, 26.151151275915929, 26.191203692028811, 26.19155588320951, 26.178337249047249] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 3 44 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.131694537112821, 26.151151275915929, 26.191203692028811, 26.19155588320951, 26.178337249047249] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 4 44 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.131694537112821, 26.151151275915929, 26.191203692028811, 26.19155588320951, 26.178337249047249] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 5 44 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.131694537112821, 26.151151275915929, 26.191203692028811, 26.19155588320951, 26.178337249047249] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 6 44 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.131694537112821, 26.151151275915929, 26.191203692028811, 26.19155588320951, 26.178337249047249] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 7 44 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.131694537112821, 26.151151275915929, 26.191203692028811, 26.19155588320951, 26.178337249047249] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 8 44 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.131694537112821, 26.151151275915929, 26.191203692028811, 26.19155588320951, 26.178337249047249] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 9 44 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [300, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.131694537112821, 26.151151275915929, 26.191203692028811, 26.19155588320951, 26.178337249047249] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.02user 0.01system 0:26.74elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1136minor)pagefaults 0swaps /home/yinzping/dmft_w2k_axis3/bin/sjoin.py -m 1.0 case=MgFeGe, indlt=MgFeGe.dlt?, outdlt=imp.?/Delta.imp, inE=MgFeGe.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: MgFeGe.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: MgFeGe.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= [-26.92787015 -27.00562552 -26.95313927 -26.95313908 -26.95749441] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26173470912 /home/yinzping/dmft_w2k_axis3/bin/sgather.py case=MgFeGe, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.46.1'] saverage.py -o sig.inp sig.inp.46.1 files to average over: ['sig.inp.46.1'] output: sig.inp s_oo= [26.150741402471859, 26.172474894264131, 26.204266607129359, 26.203718030881799, 26.188812758540671] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.150741402471859, 26.172474894264131, 26.204266607129359, 26.203718030881799, 26.188812758540671] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 0 45 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.150741402471859, 26.172474894264131, 26.204266607129359, 26.203718030881799, 26.188812758540671] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 1 45 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.150741402471859, 26.172474894264131, 26.204266607129359, 26.203718030881799, 26.188812758540671] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 2 45 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.150741402471859, 26.172474894264131, 26.204266607129359, 26.203718030881799, 26.188812758540671] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 3 45 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.150741402471859, 26.172474894264131, 26.204266607129359, 26.203718030881799, 26.188812758540671] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 4 45 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.150741402471859, 26.172474894264131, 26.204266607129359, 26.203718030881799, 26.188812758540671] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 5 45 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.150741402471859, 26.172474894264131, 26.204266607129359, 26.203718030881799, 26.188812758540671] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 6 45 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.150741402471859, 26.172474894264131, 26.204266607129359, 26.203718030881799, 26.188812758540671] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 7 45 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.150741402471859, 26.172474894264131, 26.204266607129359, 26.203718030881799, 26.188812758540671] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 8 45 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.150741402471859, 26.172474894264131, 26.204266607129359, 26.203718030881799, 26.188812758540671] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 9 45 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [300, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.150741402471859, 26.172474894264131, 26.204266607129359, 26.203718030881799, 26.188812758540671] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.02system 0:24.74elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1136minor)pagefaults 0swaps /home/yinzping/dmft_w2k_axis3/bin/sjoin.py -m 1.0 case=MgFeGe, indlt=MgFeGe.dlt?, outdlt=imp.?/Delta.imp, inE=MgFeGe.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: MgFeGe.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: MgFeGe.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= [-26.92697218 -27.00811656 -26.95304567 -26.95304598 -26.95956106] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26513919141 /home/yinzping/dmft_w2k_axis3/bin/sgather.py case=MgFeGe, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.47.1'] saverage.py -o sig.inp sig.inp.47.1 files to average over: ['sig.inp.47.1'] output: sig.inp s_oo= [26.14999458735257, 26.172022498927991, 26.207298793505831, 26.20647446148535, 26.19083019198052] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14999458735257, 26.172022498927991, 26.207298793505831, 26.20647446148535, 26.19083019198052] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 0 46 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14999458735257, 26.172022498927991, 26.207298793505831, 26.20647446148535, 26.19083019198052] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 1 46 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14999458735257, 26.172022498927991, 26.207298793505831, 26.20647446148535, 26.19083019198052] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 2 46 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14999458735257, 26.172022498927991, 26.207298793505831, 26.20647446148535, 26.19083019198052] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 3 46 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14999458735257, 26.172022498927991, 26.207298793505831, 26.20647446148535, 26.19083019198052] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 4 46 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14999458735257, 26.172022498927991, 26.207298793505831, 26.20647446148535, 26.19083019198052] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 5 46 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14999458735257, 26.172022498927991, 26.207298793505831, 26.20647446148535, 26.19083019198052] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 6 46 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14999458735257, 26.172022498927991, 26.207298793505831, 26.20647446148535, 26.19083019198052] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 7 46 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14999458735257, 26.172022498927991, 26.207298793505831, 26.20647446148535, 26.19083019198052] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 8 46 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14999458735257, 26.172022498927991, 26.207298793505831, 26.20647446148535, 26.19083019198052] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 9 46 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [300, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14999458735257, 26.172022498927991, 26.207298793505831, 26.20647446148535, 26.19083019198052] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.02system 0:25.41elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1137minor)pagefaults 0swaps /home/yinzping/dmft_w2k_axis3/bin/sjoin.py -m 1.0 case=MgFeGe, indlt=MgFeGe.dlt?, outdlt=imp.?/Delta.imp, inE=MgFeGe.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: MgFeGe.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: MgFeGe.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= [-26.92521106 -27.00307294 -26.95068637 -26.95068684 -26.95462871] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.24947141344 /home/yinzping/dmft_w2k_axis3/bin/sgather.py case=MgFeGe, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.48.1'] saverage.py -o sig.inp sig.inp.48.1 files to average over: ['sig.inp.48.1'] output: sig.inp s_oo= [26.14050904408964, 26.16195568189168, 26.200910322870271, 26.201174126168262, 26.185921994204911] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14050904408964, 26.16195568189168, 26.200910322870271, 26.201174126168262, 26.185921994204911] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 0 47 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14050904408964, 26.16195568189168, 26.200910322870271, 26.201174126168262, 26.185921994204911] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 1 47 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14050904408964, 26.16195568189168, 26.200910322870271, 26.201174126168262, 26.185921994204911] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 2 47 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14050904408964, 26.16195568189168, 26.200910322870271, 26.201174126168262, 26.185921994204911] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 3 47 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14050904408964, 26.16195568189168, 26.200910322870271, 26.201174126168262, 26.185921994204911] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 4 47 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14050904408964, 26.16195568189168, 26.200910322870271, 26.201174126168262, 26.185921994204911] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 5 47 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14050904408964, 26.16195568189168, 26.200910322870271, 26.201174126168262, 26.185921994204911] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 6 47 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14050904408964, 26.16195568189168, 26.200910322870271, 26.201174126168262, 26.185921994204911] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 7 47 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14050904408964, 26.16195568189168, 26.200910322870271, 26.201174126168262, 26.185921994204911] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 8 47 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14050904408964, 26.16195568189168, 26.200910322870271, 26.201174126168262, 26.185921994204911] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 9 47 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [300, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.14050904408964, 26.16195568189168, 26.200910322870271, 26.201174126168262, 26.185921994204911] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.02system 0:25.59elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1136minor)pagefaults 0swaps /home/yinzping/dmft_w2k_axis3/bin/sjoin.py -m 1.0 case=MgFeGe, indlt=MgFeGe.dlt?, outdlt=imp.?/Delta.imp, inE=MgFeGe.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: MgFeGe.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: MgFeGe.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= [-26.9254046 -27.00461343 -26.9513338 -26.95133365 -26.95659388] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25117345014 /home/yinzping/dmft_w2k_axis3/bin/sgather.py case=MgFeGe, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.49.1'] saverage.py -o sig.inp sig.inp.49.1 files to average over: ['sig.inp.49.1'] output: sig.inp s_oo= [26.144444242385131, 26.167441255462609, 26.202614069204511, 26.2037633455828, 26.185971272185519] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.144444242385131, 26.167441255462609, 26.202614069204511, 26.2037633455828, 26.185971272185519] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 0 48 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.144444242385131, 26.167441255462609, 26.202614069204511, 26.2037633455828, 26.185971272185519] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 1 48 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.144444242385131, 26.167441255462609, 26.202614069204511, 26.2037633455828, 26.185971272185519] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 2 48 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.144444242385131, 26.167441255462609, 26.202614069204511, 26.2037633455828, 26.185971272185519] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 3 48 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.144444242385131, 26.167441255462609, 26.202614069204511, 26.2037633455828, 26.185971272185519] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 4 48 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.144444242385131, 26.167441255462609, 26.202614069204511, 26.2037633455828, 26.185971272185519] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 5 48 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.144444242385131, 26.167441255462609, 26.202614069204511, 26.2037633455828, 26.185971272185519] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 6 48 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.144444242385131, 26.167441255462609, 26.202614069204511, 26.2037633455828, 26.185971272185519] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 7 48 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.144444242385131, 26.167441255462609, 26.202614069204511, 26.2037633455828, 26.185971272185519] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 8 48 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.144444242385131, 26.167441255462609, 26.202614069204511, 26.2037633455828, 26.185971272185519] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 9 48 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [300, '# Number of Matsubara frequency points sampled'], 'aom': [30, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.144444242385131, 26.167441255462609, 26.202614069204511, 26.2037633455828, 26.185971272185519] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.02system 0:24.75elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1136minor)pagefaults 0swaps /home/yinzping/dmft_w2k_axis3/bin/sjoin.py -m 1.0 case=MgFeGe, indlt=MgFeGe.dlt?, outdlt=imp.?/Delta.imp, inE=MgFeGe.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: MgFeGe.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: MgFeGe.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= [-26.92636752 -27.00475181 -26.95200796 -26.95200731 -26.95611294] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26368151251 /home/yinzping/dmft_w2k_axis3/bin/sgather.py case=MgFeGe, isig=imp.?/sig.out, osig=sig.inp icols= {0: [1, 2, 3, 4, 5]} cols= {1: [1, 2, 3, 4, 5], 2: [1, 2, 3, 4, 5]} icix=0 reading from: imp.0/sig.out cols= [1, 2, 3, 4, 5] ------- DMFT part of the step # 0 done --------- Averaging over the following self-energies ['sig.inp.50.1'] saverage.py -o sig.inp sig.inp.50.1 files to average over: ['sig.inp.50.1'] output: sig.inp s_oo= [26.147040984195879, 26.169644553591159, 26.20424001491266, 26.203684861726249, 26.187567580882579] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.147040984195879, 26.169644553591159, 26.20424001491266, 26.203684861726249, 26.187567580882579] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 0 49 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.147040984195879, 26.169644553591159, 26.20424001491266, 26.203684861726249, 26.187567580882579] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 1 49 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.147040984195879, 26.169644553591159, 26.20424001491266, 26.203684861726249, 26.187567580882579] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 2 49 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.147040984195879, 26.169644553591159, 26.20424001491266, 26.203684861726249, 26.187567580882579] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 3 49 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.147040984195879, 26.169644553591159, 26.20424001491266, 26.203684861726249, 26.187567580882579] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 4 49 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.147040984195879, 26.169644553591159, 26.20424001491266, 26.203684861726249, 26.187567580882579] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 5 49 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.147040984195879, 26.169644553591159, 26.20424001491266, 26.203684861726249, 26.187567580882579] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 6 49 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.147040984195879, 26.169644553591159, 26.20424001491266, 26.203684861726249, 26.187567580882579] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 7 49 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.147040984195879, 26.169644553591159, 26.20424001491266, 26.203684861726249, 26.187567580882579] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 8 49 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1 /home/yinzping/dmft_w2k_axis3/bin/ssplit.py -n 300 -t 300 case=MgFeGe, nom=300, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.147040984195879, 26.169644553591159, 26.20424001491266, 26.203684861726249, 26.187567580882579] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/38727.1.wp08/machines -port 23727 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f MgFeGe lcore mixer: /home/yinzping/wien_111//x -f MgFeGe mixer ------- LDA(charge) step 9 49 done --------- lapw0: /home/yinzping/wien_111//x -f MgFeGe lapw0 lapw1: /home/yinzping/wien_111//x -f MgFeGe lapw1