********------ parameter change ------*********** ntail = 300 ********------ parameter change ------*********** finish = 50 ********------ parameter change ------*********** solver = CTQMC ********------ parameter change ------*********** max_lda_iterations = 10 ********------ parameter change ------*********** wbroad = 0.005 ********------ parameter change ------*********** saver = 1.0 ********------ parameter change ------*********** kbroad = 0.1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} ********------ parameter change ------*********** fh_info = ***** Reading Structure file ***** Number of sorts, nat= 2 unit vectors (a,b,c) are 7.222347 7.222347 11.877122 angles betwen unit vectors are [ 90. 90. 90.] ---- over all types and atoms ---- ---------- atom type 0 ------------ iatnr= -1 Position inside the unit cell, pos= [0.25, 0.75, 0.0] Number of atoms of this type, mult= 2 Symmetry of the atom, isplit= -2 *** Equivalent atoms *** iatnr= -1 pos= [0.75, 0.25, 0.0] --------- Information about the current type ------------- aname= Fe Znuc= 26.0 Rmt= 2.5 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, 0.2792] Number of atoms of this type, mult= 2 Symmetry of the atom, isplit= -2 *** Equivalent atoms *** iatnr= -2 pos= [0.75, 0.75, 0.7208] --------- Information about the current type ------------- aname= Te Znuc= 52.0 Rmt= 2.29 RotLoc= [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] ----------------------------------------------------------- Z= [26.0, 26.0, 52.0, 52.0] Znucs= {1: 26, 2: 26} iSiginds= {0: [[1, 0, 0, 0, 0], [0, 2, 0, 0, 0], [0, 0, 3, 0, 0], [0, 0, 0, 4, 0], [0, 0, 0, 0, 5]]} Impurity-lattice connection: icols_ind= {0: [1, 2]} --------- Preparing GF calculation --------- /home/yinzping/dmft_w2k_full/bin/x_dmft.py -d dmft0 >> dmft0_info.out 2>&1 --------- Preparing GF calculation --------- /home/yinzping/dmft_w2k_full/bin/x_dmft.py -d dmft1 >> dmft1_info.out 2>&1 --------- Preparing CHR calculation --------- /home/yinzping/dmft_w2k_full/bin/x_dmft.py -d -m 1 -x 1.0 -w 1.0 dmft2 >> ksum_info.out 2>&1 lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.08167512206289, 26.075615411239429, 26.23100804048466, 26.230549097852961, 26.250546729310869] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/19209.1.wp10/machines -port 24209 -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 0:17.46elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1137minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=FeTe, indlt=FeTe.dlt?, outdlt=imp.?/Delta.imp, inE=FeTe.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: FeTe.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: FeTe.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= [-27.10284287 -27.10793885 -27.1385847 -27.13858898 -27.15031217] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25473914408 /home/yinzping/dmft_w2k_full/bin/sgather.py case=FeTe, 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= [26.054357539223709, 26.036197436011779, 26.199228081478051, 26.1996808995222, 26.232172523346978] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.054357539223709, 26.036197436011779, 26.199228081478051, 26.1996808995222, 26.232172523346978] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 0 0 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.054357539223709, 26.036197436011779, 26.199228081478051, 26.1996808995222, 26.232172523346978] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 1 0 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.054357539223709, 26.036197436011779, 26.199228081478051, 26.1996808995222, 26.232172523346978] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 2 0 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.054357539223709, 26.036197436011779, 26.199228081478051, 26.1996808995222, 26.232172523346978] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 3 0 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.054357539223709, 26.036197436011779, 26.199228081478051, 26.1996808995222, 26.232172523346978] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 4 0 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.054357539223709, 26.036197436011779, 26.199228081478051, 26.1996808995222, 26.232172523346978] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 5 0 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.054357539223709, 26.036197436011779, 26.199228081478051, 26.1996808995222, 26.232172523346978] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 6 0 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.054357539223709, 26.036197436011779, 26.199228081478051, 26.1996808995222, 26.232172523346978] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 7 0 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.054357539223709, 26.036197436011779, 26.199228081478051, 26.1996808995222, 26.232172523346978] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 8 0 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.054357539223709, 26.036197436011779, 26.199228081478051, 26.1996808995222, 26.232172523346978] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 9 0 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.054357539223709, 26.036197436011779, 26.199228081478051, 26.1996808995222, 26.232172523346978] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/19209.1.wp10/machines -port 24209 -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 0:17.73elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1137minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=FeTe, indlt=FeTe.dlt?, outdlt=imp.?/Delta.imp, inE=FeTe.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: FeTe.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: FeTe.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= [-27.11259797 -27.11453377 -27.14685474 -27.14685894 -27.15738258] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25425078413 /home/yinzping/dmft_w2k_full/bin/sgather.py case=FeTe, 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= [26.086299741565799, 26.07221644074912, 26.232664049848211, 26.232677761487221, 26.260389596043911] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.086299741565799, 26.07221644074912, 26.232664049848211, 26.232677761487221, 26.260389596043911] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 0 1 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.086299741565799, 26.07221644074912, 26.232664049848211, 26.232677761487221, 26.260389596043911] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 1 1 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.086299741565799, 26.07221644074912, 26.232664049848211, 26.232677761487221, 26.260389596043911] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 2 1 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.086299741565799, 26.07221644074912, 26.232664049848211, 26.232677761487221, 26.260389596043911] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 3 1 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.086299741565799, 26.07221644074912, 26.232664049848211, 26.232677761487221, 26.260389596043911] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 4 1 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.086299741565799, 26.07221644074912, 26.232664049848211, 26.232677761487221, 26.260389596043911] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 5 1 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.086299741565799, 26.07221644074912, 26.232664049848211, 26.232677761487221, 26.260389596043911] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 6 1 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.086299741565799, 26.07221644074912, 26.232664049848211, 26.232677761487221, 26.260389596043911] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 7 1 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.086299741565799, 26.07221644074912, 26.232664049848211, 26.232677761487221, 26.260389596043911] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 8 1 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.086299741565799, 26.07221644074912, 26.232664049848211, 26.232677761487221, 26.260389596043911] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 9 1 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.086299741565799, 26.07221644074912, 26.232664049848211, 26.232677761487221, 26.260389596043911] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.04system 0:17.66elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1137minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=FeTe, indlt=FeTe.dlt?, outdlt=imp.?/Delta.imp, inE=FeTe.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: FeTe.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: FeTe.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= [-27.10723003 -27.11373689 -27.14292803 -27.14293223 -27.1565822 ] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25274781101 /home/yinzping/dmft_w2k_full/bin/sgather.py case=FeTe, 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= [26.076076518804172, 26.063591737634859, 26.22938702804429, 26.230726092902572, 26.256885926454789] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.076076518804172, 26.063591737634859, 26.22938702804429, 26.230726092902572, 26.256885926454789] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 0 2 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.076076518804172, 26.063591737634859, 26.22938702804429, 26.230726092902572, 26.256885926454789] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 1 2 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.076076518804172, 26.063591737634859, 26.22938702804429, 26.230726092902572, 26.256885926454789] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 2 2 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.076076518804172, 26.063591737634859, 26.22938702804429, 26.230726092902572, 26.256885926454789] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 3 2 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.076076518804172, 26.063591737634859, 26.22938702804429, 26.230726092902572, 26.256885926454789] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 4 2 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.076076518804172, 26.063591737634859, 26.22938702804429, 26.230726092902572, 26.256885926454789] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 5 2 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.076076518804172, 26.063591737634859, 26.22938702804429, 26.230726092902572, 26.256885926454789] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 6 2 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.076076518804172, 26.063591737634859, 26.22938702804429, 26.230726092902572, 26.256885926454789] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 7 2 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.076076518804172, 26.063591737634859, 26.22938702804429, 26.230726092902572, 26.256885926454789] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 8 2 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.076076518804172, 26.063591737634859, 26.22938702804429, 26.230726092902572, 26.256885926454789] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 9 2 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.076076518804172, 26.063591737634859, 26.22938702804429, 26.230726092902572, 26.256885926454789] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/19209.1.wp10/machines -port 24209 -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 0:17.98elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1136minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=FeTe, indlt=FeTe.dlt?, outdlt=imp.?/Delta.imp, inE=FeTe.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: FeTe.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: FeTe.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= [-27.11050663 -27.11413884 -27.14576348 -27.14576752 -27.15697184] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26100391898 /home/yinzping/dmft_w2k_full/bin/sgather.py case=FeTe, 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= [26.081763516451169, 26.073743897845841, 26.23125204644014, 26.232289328745871, 26.253503650474379] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.081763516451169, 26.073743897845841, 26.23125204644014, 26.232289328745871, 26.253503650474379] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 0 3 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.081763516451169, 26.073743897845841, 26.23125204644014, 26.232289328745871, 26.253503650474379] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 1 3 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.081763516451169, 26.073743897845841, 26.23125204644014, 26.232289328745871, 26.253503650474379] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 2 3 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.081763516451169, 26.073743897845841, 26.23125204644014, 26.232289328745871, 26.253503650474379] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 3 3 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.081763516451169, 26.073743897845841, 26.23125204644014, 26.232289328745871, 26.253503650474379] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 4 3 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.081763516451169, 26.073743897845841, 26.23125204644014, 26.232289328745871, 26.253503650474379] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 5 3 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.081763516451169, 26.073743897845841, 26.23125204644014, 26.232289328745871, 26.253503650474379] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 6 3 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.081763516451169, 26.073743897845841, 26.23125204644014, 26.232289328745871, 26.253503650474379] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 7 3 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.081763516451169, 26.073743897845841, 26.23125204644014, 26.232289328745871, 26.253503650474379] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 8 3 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.081763516451169, 26.073743897845841, 26.23125204644014, 26.232289328745871, 26.253503650474379] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 9 3 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.081763516451169, 26.073743897845841, 26.23125204644014, 26.232289328745871, 26.253503650474379] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/19209.1.wp10/machines -port 24209 -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 0:17.66elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1136minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=FeTe, indlt=FeTe.dlt?, outdlt=imp.?/Delta.imp, inE=FeTe.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: FeTe.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: FeTe.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= [-27.11007125 -27.11531698 -27.14573693 -27.145741 -27.15773556] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26748360512 /home/yinzping/dmft_w2k_full/bin/sgather.py case=FeTe, 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= [26.08827001551073, 26.078684103095501, 26.231423240745091, 26.232723969724582, 26.25564061247853] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.08827001551073, 26.078684103095501, 26.231423240745091, 26.232723969724582, 26.25564061247853] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 0 4 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.08827001551073, 26.078684103095501, 26.231423240745091, 26.232723969724582, 26.25564061247853] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 1 4 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.08827001551073, 26.078684103095501, 26.231423240745091, 26.232723969724582, 26.25564061247853] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 2 4 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.08827001551073, 26.078684103095501, 26.231423240745091, 26.232723969724582, 26.25564061247853] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 3 4 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.08827001551073, 26.078684103095501, 26.231423240745091, 26.232723969724582, 26.25564061247853] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 4 4 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.08827001551073, 26.078684103095501, 26.231423240745091, 26.232723969724582, 26.25564061247853] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 5 4 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.08827001551073, 26.078684103095501, 26.231423240745091, 26.232723969724582, 26.25564061247853] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 6 4 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.08827001551073, 26.078684103095501, 26.231423240745091, 26.232723969724582, 26.25564061247853] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 7 4 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.08827001551073, 26.078684103095501, 26.231423240745091, 26.232723969724582, 26.25564061247853] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 8 4 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.08827001551073, 26.078684103095501, 26.231423240745091, 26.232723969724582, 26.25564061247853] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 9 4 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.08827001551073, 26.078684103095501, 26.231423240745091, 26.232723969724582, 26.25564061247853] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/19209.1.wp10/machines -port 24209 -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 0:17.64elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1136minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=FeTe, indlt=FeTe.dlt?, outdlt=imp.?/Delta.imp, inE=FeTe.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: FeTe.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: FeTe.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= [-27.10685255 -27.11245952 -27.14250642 -27.14251047 -27.1548056 ] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25703420621 /home/yinzping/dmft_w2k_full/bin/sgather.py case=FeTe, 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= [26.08007636365512, 26.070351100957659, 26.22927973947667, 26.230853206111941, 26.25344827952631] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.08007636365512, 26.070351100957659, 26.22927973947667, 26.230853206111941, 26.25344827952631] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 0 5 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.08007636365512, 26.070351100957659, 26.22927973947667, 26.230853206111941, 26.25344827952631] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 1 5 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.08007636365512, 26.070351100957659, 26.22927973947667, 26.230853206111941, 26.25344827952631] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 2 5 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.08007636365512, 26.070351100957659, 26.22927973947667, 26.230853206111941, 26.25344827952631] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 3 5 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.08007636365512, 26.070351100957659, 26.22927973947667, 26.230853206111941, 26.25344827952631] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 4 5 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.08007636365512, 26.070351100957659, 26.22927973947667, 26.230853206111941, 26.25344827952631] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 5 5 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.08007636365512, 26.070351100957659, 26.22927973947667, 26.230853206111941, 26.25344827952631] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 6 5 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.08007636365512, 26.070351100957659, 26.22927973947667, 26.230853206111941, 26.25344827952631] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 7 5 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.08007636365512, 26.070351100957659, 26.22927973947667, 26.230853206111941, 26.25344827952631] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 8 5 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.08007636365512, 26.070351100957659, 26.22927973947667, 26.230853206111941, 26.25344827952631] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 9 5 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.08007636365512, 26.070351100957659, 26.22927973947667, 26.230853206111941, 26.25344827952631] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/19209.1.wp10/machines -port 24209 -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 0:17.94elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1136minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=FeTe, indlt=FeTe.dlt?, outdlt=imp.?/Delta.imp, inE=FeTe.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: FeTe.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: FeTe.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= [-27.10639594 -27.11047755 -27.14190987 -27.14191389 -27.15287897] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25944993468 /home/yinzping/dmft_w2k_full/bin/sgather.py case=FeTe, 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= [26.08627718950914, 26.081601460096199, 26.234891049698351, 26.234373270713959, 26.25290131531311] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.08627718950914, 26.081601460096199, 26.234891049698351, 26.234373270713959, 26.25290131531311] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 0 6 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.08627718950914, 26.081601460096199, 26.234891049698351, 26.234373270713959, 26.25290131531311] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 1 6 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.08627718950914, 26.081601460096199, 26.234891049698351, 26.234373270713959, 26.25290131531311] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 2 6 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.08627718950914, 26.081601460096199, 26.234891049698351, 26.234373270713959, 26.25290131531311] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 3 6 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.08627718950914, 26.081601460096199, 26.234891049698351, 26.234373270713959, 26.25290131531311] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 4 6 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.08627718950914, 26.081601460096199, 26.234891049698351, 26.234373270713959, 26.25290131531311] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 5 6 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.08627718950914, 26.081601460096199, 26.234891049698351, 26.234373270713959, 26.25290131531311] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 6 6 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.08627718950914, 26.081601460096199, 26.234891049698351, 26.234373270713959, 26.25290131531311] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 7 6 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.08627718950914, 26.081601460096199, 26.234891049698351, 26.234373270713959, 26.25290131531311] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 8 6 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.08627718950914, 26.081601460096199, 26.234891049698351, 26.234373270713959, 26.25290131531311] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 9 6 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.08627718950914, 26.081601460096199, 26.234891049698351, 26.234373270713959, 26.25290131531311] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/19209.1.wp10/machines -port 24209 -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 0:18.13elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1137minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=FeTe, indlt=FeTe.dlt?, outdlt=imp.?/Delta.imp, inE=FeTe.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: FeTe.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: FeTe.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= [-27.09956538 -27.10572161 -27.13555785 -27.13556207 -27.14816056] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25288630594 /home/yinzping/dmft_w2k_full/bin/sgather.py case=FeTe, 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= [26.076881954038679, 26.071679837177541, 26.228865147501111, 26.228056893233891, 26.247737110515789] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.076881954038679, 26.071679837177541, 26.228865147501111, 26.228056893233891, 26.247737110515789] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 0 7 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.076881954038679, 26.071679837177541, 26.228865147501111, 26.228056893233891, 26.247737110515789] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 1 7 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.076881954038679, 26.071679837177541, 26.228865147501111, 26.228056893233891, 26.247737110515789] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 2 7 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.076881954038679, 26.071679837177541, 26.228865147501111, 26.228056893233891, 26.247737110515789] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 3 7 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.076881954038679, 26.071679837177541, 26.228865147501111, 26.228056893233891, 26.247737110515789] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 4 7 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.076881954038679, 26.071679837177541, 26.228865147501111, 26.228056893233891, 26.247737110515789] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 5 7 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.076881954038679, 26.071679837177541, 26.228865147501111, 26.228056893233891, 26.247737110515789] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 6 7 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.076881954038679, 26.071679837177541, 26.228865147501111, 26.228056893233891, 26.247737110515789] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 7 7 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.076881954038679, 26.071679837177541, 26.228865147501111, 26.228056893233891, 26.247737110515789] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 8 7 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.076881954038679, 26.071679837177541, 26.228865147501111, 26.228056893233891, 26.247737110515789] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 9 7 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.076881954038679, 26.071679837177541, 26.228865147501111, 26.228056893233891, 26.247737110515789] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/19209.1.wp10/machines -port 24209 -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 0:17.36elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1135minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=FeTe, indlt=FeTe.dlt?, outdlt=imp.?/Delta.imp, inE=FeTe.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: FeTe.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: FeTe.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= [-27.10036189 -27.10481891 -27.13605277 -27.13605709 -27.14720343] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26088890204 /home/yinzping/dmft_w2k_full/bin/sgather.py case=FeTe, 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= [26.0789541437547, 26.072522002593459, 26.227965288606221, 26.22614686799605, 26.247521660107701] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.0789541437547, 26.072522002593459, 26.227965288606221, 26.22614686799605, 26.247521660107701] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 0 8 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.0789541437547, 26.072522002593459, 26.227965288606221, 26.22614686799605, 26.247521660107701] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 1 8 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.0789541437547, 26.072522002593459, 26.227965288606221, 26.22614686799605, 26.247521660107701] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 2 8 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.0789541437547, 26.072522002593459, 26.227965288606221, 26.22614686799605, 26.247521660107701] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 3 8 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.0789541437547, 26.072522002593459, 26.227965288606221, 26.22614686799605, 26.247521660107701] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 4 8 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.0789541437547, 26.072522002593459, 26.227965288606221, 26.22614686799605, 26.247521660107701] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 5 8 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.0789541437547, 26.072522002593459, 26.227965288606221, 26.22614686799605, 26.247521660107701] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 6 8 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.0789541437547, 26.072522002593459, 26.227965288606221, 26.22614686799605, 26.247521660107701] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 7 8 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.0789541437547, 26.072522002593459, 26.227965288606221, 26.22614686799605, 26.247521660107701] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 8 8 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.0789541437547, 26.072522002593459, 26.227965288606221, 26.22614686799605, 26.247521660107701] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 9 8 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.0789541437547, 26.072522002593459, 26.227965288606221, 26.22614686799605, 26.247521660107701] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.03system 0:17.84elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1137minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=FeTe, indlt=FeTe.dlt?, outdlt=imp.?/Delta.imp, inE=FeTe.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: FeTe.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: FeTe.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= [-27.09893786 -27.10341879 -27.13443334 -27.13443779 -27.14580568] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26004655112 /home/yinzping/dmft_w2k_full/bin/sgather.py case=FeTe, 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= [26.080923386467429, 26.07562020535584, 26.231247186087781, 26.23015434895963, 26.249417809194568] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.080923386467429, 26.07562020535584, 26.231247186087781, 26.23015434895963, 26.249417809194568] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 0 9 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.080923386467429, 26.07562020535584, 26.231247186087781, 26.23015434895963, 26.249417809194568] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 1 9 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.080923386467429, 26.07562020535584, 26.231247186087781, 26.23015434895963, 26.249417809194568] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 2 9 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.080923386467429, 26.07562020535584, 26.231247186087781, 26.23015434895963, 26.249417809194568] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 3 9 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.080923386467429, 26.07562020535584, 26.231247186087781, 26.23015434895963, 26.249417809194568] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 4 9 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.080923386467429, 26.07562020535584, 26.231247186087781, 26.23015434895963, 26.249417809194568] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 5 9 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.080923386467429, 26.07562020535584, 26.231247186087781, 26.23015434895963, 26.249417809194568] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 6 9 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.080923386467429, 26.07562020535584, 26.231247186087781, 26.23015434895963, 26.249417809194568] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 7 9 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.080923386467429, 26.07562020535584, 26.231247186087781, 26.23015434895963, 26.249417809194568] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 8 9 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.080923386467429, 26.07562020535584, 26.231247186087781, 26.23015434895963, 26.249417809194568] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 9 9 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.080923386467429, 26.07562020535584, 26.231247186087781, 26.23015434895963, 26.249417809194568] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/19209.1.wp10/machines -port 24209 -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 0:17.66elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1137minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=FeTe, indlt=FeTe.dlt?, outdlt=imp.?/Delta.imp, inE=FeTe.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: FeTe.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: FeTe.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= [-27.09337033 -27.09849539 -27.12927662 -27.12928092 -27.14089714] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.24433987774 /home/yinzping/dmft_w2k_full/bin/sgather.py case=FeTe, 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= [26.07662900952748, 26.071415962806181, 26.226181891983071, 26.225009224971899, 26.244358399593999] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07662900952748, 26.071415962806181, 26.226181891983071, 26.225009224971899, 26.244358399593999] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 0 10 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07662900952748, 26.071415962806181, 26.226181891983071, 26.225009224971899, 26.244358399593999] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 1 10 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07662900952748, 26.071415962806181, 26.226181891983071, 26.225009224971899, 26.244358399593999] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 2 10 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07662900952748, 26.071415962806181, 26.226181891983071, 26.225009224971899, 26.244358399593999] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 3 10 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07662900952748, 26.071415962806181, 26.226181891983071, 26.225009224971899, 26.244358399593999] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 4 10 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07662900952748, 26.071415962806181, 26.226181891983071, 26.225009224971899, 26.244358399593999] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 5 10 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07662900952748, 26.071415962806181, 26.226181891983071, 26.225009224971899, 26.244358399593999] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 6 10 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07662900952748, 26.071415962806181, 26.226181891983071, 26.225009224971899, 26.244358399593999] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 7 10 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07662900952748, 26.071415962806181, 26.226181891983071, 26.225009224971899, 26.244358399593999] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 8 10 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07662900952748, 26.071415962806181, 26.226181891983071, 26.225009224971899, 26.244358399593999] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 9 10 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07662900952748, 26.071415962806181, 26.226181891983071, 26.225009224971899, 26.244358399593999] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/19209.1.wp10/machines -port 24209 -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 0:17.35elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1136minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=FeTe, indlt=FeTe.dlt?, outdlt=imp.?/Delta.imp, inE=FeTe.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: FeTe.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: FeTe.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= [-27.09105065 -27.0961727 -27.12661771 -27.12662202 -27.13886349] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25288933937 /home/yinzping/dmft_w2k_full/bin/sgather.py case=FeTe, 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= [26.07297248555841, 26.062752253702619, 26.21978890701444, 26.220372442123349, 26.2444990360049] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07297248555841, 26.062752253702619, 26.21978890701444, 26.220372442123349, 26.2444990360049] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 0 11 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07297248555841, 26.062752253702619, 26.21978890701444, 26.220372442123349, 26.2444990360049] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 1 11 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07297248555841, 26.062752253702619, 26.21978890701444, 26.220372442123349, 26.2444990360049] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 2 11 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07297248555841, 26.062752253702619, 26.21978890701444, 26.220372442123349, 26.2444990360049] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 3 11 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07297248555841, 26.062752253702619, 26.21978890701444, 26.220372442123349, 26.2444990360049] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 4 11 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07297248555841, 26.062752253702619, 26.21978890701444, 26.220372442123349, 26.2444990360049] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 5 11 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07297248555841, 26.062752253702619, 26.21978890701444, 26.220372442123349, 26.2444990360049] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 6 11 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07297248555841, 26.062752253702619, 26.21978890701444, 26.220372442123349, 26.2444990360049] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 7 11 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07297248555841, 26.062752253702619, 26.21978890701444, 26.220372442123349, 26.2444990360049] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 8 11 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07297248555841, 26.062752253702619, 26.21978890701444, 26.220372442123349, 26.2444990360049] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 9 11 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07297248555841, 26.062752253702619, 26.21978890701444, 26.220372442123349, 26.2444990360049] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/19209.1.wp10/machines -port 24209 -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 0:18.31elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1136minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=FeTe, indlt=FeTe.dlt?, outdlt=imp.?/Delta.imp, inE=FeTe.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: FeTe.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: FeTe.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= [-27.09446738 -27.09973861 -27.13004075 -27.13004489 -27.14264896] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25758889061 /home/yinzping/dmft_w2k_full/bin/sgather.py case=FeTe, 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= [26.072947614329738, 26.062155602119201, 26.220274075823081, 26.220777291991261, 26.24530470395716] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.072947614329738, 26.062155602119201, 26.220274075823081, 26.220777291991261, 26.24530470395716] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 0 12 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.072947614329738, 26.062155602119201, 26.220274075823081, 26.220777291991261, 26.24530470395716] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 1 12 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.072947614329738, 26.062155602119201, 26.220274075823081, 26.220777291991261, 26.24530470395716] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 2 12 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.072947614329738, 26.062155602119201, 26.220274075823081, 26.220777291991261, 26.24530470395716] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 3 12 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.072947614329738, 26.062155602119201, 26.220274075823081, 26.220777291991261, 26.24530470395716] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 4 12 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.072947614329738, 26.062155602119201, 26.220274075823081, 26.220777291991261, 26.24530470395716] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 5 12 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.072947614329738, 26.062155602119201, 26.220274075823081, 26.220777291991261, 26.24530470395716] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 6 12 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.072947614329738, 26.062155602119201, 26.220274075823081, 26.220777291991261, 26.24530470395716] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 7 12 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.072947614329738, 26.062155602119201, 26.220274075823081, 26.220777291991261, 26.24530470395716] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 8 12 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.072947614329738, 26.062155602119201, 26.220274075823081, 26.220777291991261, 26.24530470395716] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 9 12 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.072947614329738, 26.062155602119201, 26.220274075823081, 26.220777291991261, 26.24530470395716] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/19209.1.wp10/machines -port 24209 -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 0:17.32elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+144outputs (0major+1136minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=FeTe, indlt=FeTe.dlt?, outdlt=imp.?/Delta.imp, inE=FeTe.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: FeTe.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: FeTe.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= [-27.0993181 -27.10284841 -27.13466852 -27.13467269 -27.14564963] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26203482918 /home/yinzping/dmft_w2k_full/bin/sgather.py case=FeTe, 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= [26.07770359404164, 26.070714866053269, 26.224968214400558, 26.224386094565322, 26.244840554026169] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07770359404164, 26.070714866053269, 26.224968214400558, 26.224386094565322, 26.244840554026169] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 0 13 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07770359404164, 26.070714866053269, 26.224968214400558, 26.224386094565322, 26.244840554026169] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 1 13 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07770359404164, 26.070714866053269, 26.224968214400558, 26.224386094565322, 26.244840554026169] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 2 13 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07770359404164, 26.070714866053269, 26.224968214400558, 26.224386094565322, 26.244840554026169] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 3 13 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07770359404164, 26.070714866053269, 26.224968214400558, 26.224386094565322, 26.244840554026169] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 4 13 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07770359404164, 26.070714866053269, 26.224968214400558, 26.224386094565322, 26.244840554026169] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 5 13 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07770359404164, 26.070714866053269, 26.224968214400558, 26.224386094565322, 26.244840554026169] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 6 13 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07770359404164, 26.070714866053269, 26.224968214400558, 26.224386094565322, 26.244840554026169] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 7 13 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07770359404164, 26.070714866053269, 26.224968214400558, 26.224386094565322, 26.244840554026169] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 8 13 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07770359404164, 26.070714866053269, 26.224968214400558, 26.224386094565322, 26.244840554026169] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 9 13 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07770359404164, 26.070714866053269, 26.224968214400558, 26.224386094565322, 26.244840554026169] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/19209.1.wp10/machines -port 24209 -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 0:18.22elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1136minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=FeTe, indlt=FeTe.dlt?, outdlt=imp.?/Delta.imp, inE=FeTe.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: FeTe.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: FeTe.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= [-27.0987985 -27.10350141 -27.13434289 -27.13434719 -27.14604369] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.2605804929 /home/yinzping/dmft_w2k_full/bin/sgather.py case=FeTe, 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= [26.075616756127211, 26.066234530124309, 26.22254691410312, 26.222225720730041, 26.245914264701899] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.075616756127211, 26.066234530124309, 26.22254691410312, 26.222225720730041, 26.245914264701899] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 0 14 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.075616756127211, 26.066234530124309, 26.22254691410312, 26.222225720730041, 26.245914264701899] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 1 14 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.075616756127211, 26.066234530124309, 26.22254691410312, 26.222225720730041, 26.245914264701899] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 2 14 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.075616756127211, 26.066234530124309, 26.22254691410312, 26.222225720730041, 26.245914264701899] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 3 14 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.075616756127211, 26.066234530124309, 26.22254691410312, 26.222225720730041, 26.245914264701899] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 4 14 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.075616756127211, 26.066234530124309, 26.22254691410312, 26.222225720730041, 26.245914264701899] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 5 14 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.075616756127211, 26.066234530124309, 26.22254691410312, 26.222225720730041, 26.245914264701899] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 6 14 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.075616756127211, 26.066234530124309, 26.22254691410312, 26.222225720730041, 26.245914264701899] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 7 14 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.075616756127211, 26.066234530124309, 26.22254691410312, 26.222225720730041, 26.245914264701899] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 8 14 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.075616756127211, 26.066234530124309, 26.22254691410312, 26.222225720730041, 26.245914264701899] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 9 14 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.075616756127211, 26.066234530124309, 26.22254691410312, 26.222225720730041, 26.245914264701899] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/19209.1.wp10/machines -port 24209 -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 0:17.69elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1136minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=FeTe, indlt=FeTe.dlt?, outdlt=imp.?/Delta.imp, inE=FeTe.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: FeTe.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: FeTe.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= [-27.09477013 -27.10261143 -27.13110804 -27.1311123 -27.14511918] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25728964992 /home/yinzping/dmft_w2k_full/bin/sgather.py case=FeTe, 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= [26.073087525928369, 26.067595737542199, 26.222266580938179, 26.223326464265639, 26.242067784068251] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.073087525928369, 26.067595737542199, 26.222266580938179, 26.223326464265639, 26.242067784068251] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 0 15 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.073087525928369, 26.067595737542199, 26.222266580938179, 26.223326464265639, 26.242067784068251] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 1 15 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.073087525928369, 26.067595737542199, 26.222266580938179, 26.223326464265639, 26.242067784068251] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 2 15 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.073087525928369, 26.067595737542199, 26.222266580938179, 26.223326464265639, 26.242067784068251] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 3 15 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.073087525928369, 26.067595737542199, 26.222266580938179, 26.223326464265639, 26.242067784068251] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 4 15 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.073087525928369, 26.067595737542199, 26.222266580938179, 26.223326464265639, 26.242067784068251] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 5 15 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.073087525928369, 26.067595737542199, 26.222266580938179, 26.223326464265639, 26.242067784068251] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 6 15 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.073087525928369, 26.067595737542199, 26.222266580938179, 26.223326464265639, 26.242067784068251] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 7 15 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.073087525928369, 26.067595737542199, 26.222266580938179, 26.223326464265639, 26.242067784068251] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 8 15 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.073087525928369, 26.067595737542199, 26.222266580938179, 26.223326464265639, 26.242067784068251] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 9 15 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.073087525928369, 26.067595737542199, 26.222266580938179, 26.223326464265639, 26.242067784068251] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/19209.1.wp10/machines -port 24209 -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 0:17.65elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1136minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=FeTe, indlt=FeTe.dlt?, outdlt=imp.?/Delta.imp, inE=FeTe.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: FeTe.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: FeTe.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= [-27.09856697 -27.10086798 -27.13364185 -27.13364594 -27.14340163] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25733659756 /home/yinzping/dmft_w2k_full/bin/sgather.py case=FeTe, 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= [26.078022057938419, 26.071723667746092, 26.2258098020605, 26.227383391252939, 26.24680054329378] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.078022057938419, 26.071723667746092, 26.2258098020605, 26.227383391252939, 26.24680054329378] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 0 16 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.078022057938419, 26.071723667746092, 26.2258098020605, 26.227383391252939, 26.24680054329378] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 1 16 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.078022057938419, 26.071723667746092, 26.2258098020605, 26.227383391252939, 26.24680054329378] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 2 16 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.078022057938419, 26.071723667746092, 26.2258098020605, 26.227383391252939, 26.24680054329378] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 3 16 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.078022057938419, 26.071723667746092, 26.2258098020605, 26.227383391252939, 26.24680054329378] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 4 16 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.078022057938419, 26.071723667746092, 26.2258098020605, 26.227383391252939, 26.24680054329378] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 5 16 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.078022057938419, 26.071723667746092, 26.2258098020605, 26.227383391252939, 26.24680054329378] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 6 16 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.078022057938419, 26.071723667746092, 26.2258098020605, 26.227383391252939, 26.24680054329378] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 7 16 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.078022057938419, 26.071723667746092, 26.2258098020605, 26.227383391252939, 26.24680054329378] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 8 16 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.078022057938419, 26.071723667746092, 26.2258098020605, 26.227383391252939, 26.24680054329378] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 9 16 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.078022057938419, 26.071723667746092, 26.2258098020605, 26.227383391252939, 26.24680054329378] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/19209.1.wp10/machines -port 24209 -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 0:17.43elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1136minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=FeTe, indlt=FeTe.dlt?, outdlt=imp.?/Delta.imp, inE=FeTe.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: FeTe.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: FeTe.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= [-27.09525359 -27.09999375 -27.1308699 -27.13087388 -27.14291917] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.2585815229 /home/yinzping/dmft_w2k_full/bin/sgather.py case=FeTe, 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= [26.069909059422901, 26.062120000690449, 26.22051505548243, 26.218851639094929, 26.241741763228202] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.069909059422901, 26.062120000690449, 26.22051505548243, 26.218851639094929, 26.241741763228202] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 0 17 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.069909059422901, 26.062120000690449, 26.22051505548243, 26.218851639094929, 26.241741763228202] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 1 17 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.069909059422901, 26.062120000690449, 26.22051505548243, 26.218851639094929, 26.241741763228202] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 2 17 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.069909059422901, 26.062120000690449, 26.22051505548243, 26.218851639094929, 26.241741763228202] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 3 17 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.069909059422901, 26.062120000690449, 26.22051505548243, 26.218851639094929, 26.241741763228202] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 4 17 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.069909059422901, 26.062120000690449, 26.22051505548243, 26.218851639094929, 26.241741763228202] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 5 17 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.069909059422901, 26.062120000690449, 26.22051505548243, 26.218851639094929, 26.241741763228202] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 6 17 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.069909059422901, 26.062120000690449, 26.22051505548243, 26.218851639094929, 26.241741763228202] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 7 17 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.069909059422901, 26.062120000690449, 26.22051505548243, 26.218851639094929, 26.241741763228202] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 8 17 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.069909059422901, 26.062120000690449, 26.22051505548243, 26.218851639094929, 26.241741763228202] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 9 17 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.069909059422901, 26.062120000690449, 26.22051505548243, 26.218851639094929, 26.241741763228202] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/19209.1.wp10/machines -port 24209 -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 0:19.03elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1136minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=FeTe, indlt=FeTe.dlt?, outdlt=imp.?/Delta.imp, inE=FeTe.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: FeTe.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: FeTe.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= [-27.09859653 -27.10402979 -27.13436666 -27.13437108 -27.14678592] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25905178933 /home/yinzping/dmft_w2k_full/bin/sgather.py case=FeTe, 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= [26.074887212397108, 26.067824063970669, 26.223189105276909, 26.2216936059185, 26.243406194171669] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.074887212397108, 26.067824063970669, 26.223189105276909, 26.2216936059185, 26.243406194171669] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 0 18 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.074887212397108, 26.067824063970669, 26.223189105276909, 26.2216936059185, 26.243406194171669] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 1 18 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.074887212397108, 26.067824063970669, 26.223189105276909, 26.2216936059185, 26.243406194171669] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 2 18 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.074887212397108, 26.067824063970669, 26.223189105276909, 26.2216936059185, 26.243406194171669] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 3 18 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.074887212397108, 26.067824063970669, 26.223189105276909, 26.2216936059185, 26.243406194171669] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 4 18 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.074887212397108, 26.067824063970669, 26.223189105276909, 26.2216936059185, 26.243406194171669] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 5 18 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.074887212397108, 26.067824063970669, 26.223189105276909, 26.2216936059185, 26.243406194171669] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 6 18 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.074887212397108, 26.067824063970669, 26.223189105276909, 26.2216936059185, 26.243406194171669] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 7 18 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.074887212397108, 26.067824063970669, 26.223189105276909, 26.2216936059185, 26.243406194171669] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 8 18 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.074887212397108, 26.067824063970669, 26.223189105276909, 26.2216936059185, 26.243406194171669] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 9 18 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.074887212397108, 26.067824063970669, 26.223189105276909, 26.2216936059185, 26.243406194171669] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/19209.1.wp10/machines -port 24209 -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 0:18.10elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1137minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=FeTe, indlt=FeTe.dlt?, outdlt=imp.?/Delta.imp, inE=FeTe.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: FeTe.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: FeTe.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= [-27.09734233 -27.10186262 -27.13281207 -27.13281648 -27.14429931] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26150599049 /home/yinzping/dmft_w2k_full/bin/sgather.py case=FeTe, 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= [26.073763297380751, 26.06486168832792, 26.223446682238851, 26.22400705971009, 26.2467419096408] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.073763297380751, 26.06486168832792, 26.223446682238851, 26.22400705971009, 26.2467419096408] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 0 19 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.073763297380751, 26.06486168832792, 26.223446682238851, 26.22400705971009, 26.2467419096408] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 1 19 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.073763297380751, 26.06486168832792, 26.223446682238851, 26.22400705971009, 26.2467419096408] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 2 19 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.073763297380751, 26.06486168832792, 26.223446682238851, 26.22400705971009, 26.2467419096408] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 3 19 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.073763297380751, 26.06486168832792, 26.223446682238851, 26.22400705971009, 26.2467419096408] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 4 19 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.073763297380751, 26.06486168832792, 26.223446682238851, 26.22400705971009, 26.2467419096408] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 5 19 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.073763297380751, 26.06486168832792, 26.223446682238851, 26.22400705971009, 26.2467419096408] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 6 19 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.073763297380751, 26.06486168832792, 26.223446682238851, 26.22400705971009, 26.2467419096408] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 7 19 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.073763297380751, 26.06486168832792, 26.223446682238851, 26.22400705971009, 26.2467419096408] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 8 19 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.073763297380751, 26.06486168832792, 26.223446682238851, 26.22400705971009, 26.2467419096408] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 9 19 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.073763297380751, 26.06486168832792, 26.223446682238851, 26.22400705971009, 26.2467419096408] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/19209.1.wp10/machines -port 24209 -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 0:21.96elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1136minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=FeTe, indlt=FeTe.dlt?, outdlt=imp.?/Delta.imp, inE=FeTe.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: FeTe.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: FeTe.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= [-27.09506434 -27.09942341 -27.13055912 -27.13056327 -27.1419356 ] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25586755093 /home/yinzping/dmft_w2k_full/bin/sgather.py case=FeTe, 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= [26.07802349659913, 26.069890094808169, 26.22198889731499, 26.220665361961139, 26.24330417340045] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07802349659913, 26.069890094808169, 26.22198889731499, 26.220665361961139, 26.24330417340045] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 0 20 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07802349659913, 26.069890094808169, 26.22198889731499, 26.220665361961139, 26.24330417340045] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 1 20 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07802349659913, 26.069890094808169, 26.22198889731499, 26.220665361961139, 26.24330417340045] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 2 20 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07802349659913, 26.069890094808169, 26.22198889731499, 26.220665361961139, 26.24330417340045] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 3 20 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07802349659913, 26.069890094808169, 26.22198889731499, 26.220665361961139, 26.24330417340045] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 4 20 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07802349659913, 26.069890094808169, 26.22198889731499, 26.220665361961139, 26.24330417340045] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 5 20 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07802349659913, 26.069890094808169, 26.22198889731499, 26.220665361961139, 26.24330417340045] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 6 20 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07802349659913, 26.069890094808169, 26.22198889731499, 26.220665361961139, 26.24330417340045] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 7 20 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07802349659913, 26.069890094808169, 26.22198889731499, 26.220665361961139, 26.24330417340045] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 8 20 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07802349659913, 26.069890094808169, 26.22198889731499, 26.220665361961139, 26.24330417340045] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 9 20 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07802349659913, 26.069890094808169, 26.22198889731499, 26.220665361961139, 26.24330417340045] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.03system 0:17.98elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1136minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=FeTe, indlt=FeTe.dlt?, outdlt=imp.?/Delta.imp, inE=FeTe.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: FeTe.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: FeTe.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= [-27.09633967 -27.09782213 -27.1309315 -27.13093588 -27.14017011] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25455284337 /home/yinzping/dmft_w2k_full/bin/sgather.py case=FeTe, 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= [26.077091959682289, 26.06918154131278, 26.224833798588101, 26.224673605799719, 26.246683993483291] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.077091959682289, 26.06918154131278, 26.224833798588101, 26.224673605799719, 26.246683993483291] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 0 21 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.077091959682289, 26.06918154131278, 26.224833798588101, 26.224673605799719, 26.246683993483291] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 1 21 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.077091959682289, 26.06918154131278, 26.224833798588101, 26.224673605799719, 26.246683993483291] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 2 21 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.077091959682289, 26.06918154131278, 26.224833798588101, 26.224673605799719, 26.246683993483291] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 3 21 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.077091959682289, 26.06918154131278, 26.224833798588101, 26.224673605799719, 26.246683993483291] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 4 21 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.077091959682289, 26.06918154131278, 26.224833798588101, 26.224673605799719, 26.246683993483291] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 5 21 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.077091959682289, 26.06918154131278, 26.224833798588101, 26.224673605799719, 26.246683993483291] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 6 21 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.077091959682289, 26.06918154131278, 26.224833798588101, 26.224673605799719, 26.246683993483291] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 7 21 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.077091959682289, 26.06918154131278, 26.224833798588101, 26.224673605799719, 26.246683993483291] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 8 21 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.077091959682289, 26.06918154131278, 26.224833798588101, 26.224673605799719, 26.246683993483291] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 9 21 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.077091959682289, 26.06918154131278, 26.224833798588101, 26.224673605799719, 26.246683993483291] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.03user 0.02system 0:17.64elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1136minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=FeTe, indlt=FeTe.dlt?, outdlt=imp.?/Delta.imp, inE=FeTe.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: FeTe.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: FeTe.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= [-27.0977534 -27.10395348 -27.13368587 -27.13369011 -27.14625414] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26042062066 /home/yinzping/dmft_w2k_full/bin/sgather.py case=FeTe, 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= [26.07927017086261, 26.071673394125909, 26.22576431032989, 26.226528616215059, 26.247592161173252] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07927017086261, 26.071673394125909, 26.22576431032989, 26.226528616215059, 26.247592161173252] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 0 22 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07927017086261, 26.071673394125909, 26.22576431032989, 26.226528616215059, 26.247592161173252] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 1 22 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07927017086261, 26.071673394125909, 26.22576431032989, 26.226528616215059, 26.247592161173252] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 2 22 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07927017086261, 26.071673394125909, 26.22576431032989, 26.226528616215059, 26.247592161173252] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 3 22 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07927017086261, 26.071673394125909, 26.22576431032989, 26.226528616215059, 26.247592161173252] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 4 22 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07927017086261, 26.071673394125909, 26.22576431032989, 26.226528616215059, 26.247592161173252] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 5 22 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07927017086261, 26.071673394125909, 26.22576431032989, 26.226528616215059, 26.247592161173252] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 6 22 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07927017086261, 26.071673394125909, 26.22576431032989, 26.226528616215059, 26.247592161173252] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 7 22 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07927017086261, 26.071673394125909, 26.22576431032989, 26.226528616215059, 26.247592161173252] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 8 22 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07927017086261, 26.071673394125909, 26.22576431032989, 26.226528616215059, 26.247592161173252] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 9 22 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07927017086261, 26.071673394125909, 26.22576431032989, 26.226528616215059, 26.247592161173252] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/19209.1.wp10/machines -port 24209 -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 0:17.71elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1135minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=FeTe, indlt=FeTe.dlt?, outdlt=imp.?/Delta.imp, inE=FeTe.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: FeTe.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: FeTe.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= [-27.09932615 -27.10194645 -27.13436072 -27.13436484 -27.14456791] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25710186369 /home/yinzping/dmft_w2k_full/bin/sgather.py case=FeTe, 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= [26.084243295719109, 26.075848373970171, 26.229429746770499, 26.228520140536059, 26.25071485395182] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.084243295719109, 26.075848373970171, 26.229429746770499, 26.228520140536059, 26.25071485395182] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 0 23 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.084243295719109, 26.075848373970171, 26.229429746770499, 26.228520140536059, 26.25071485395182] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 1 23 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.084243295719109, 26.075848373970171, 26.229429746770499, 26.228520140536059, 26.25071485395182] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 2 23 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.084243295719109, 26.075848373970171, 26.229429746770499, 26.228520140536059, 26.25071485395182] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 3 23 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.084243295719109, 26.075848373970171, 26.229429746770499, 26.228520140536059, 26.25071485395182] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 4 23 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.084243295719109, 26.075848373970171, 26.229429746770499, 26.228520140536059, 26.25071485395182] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 5 23 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.084243295719109, 26.075848373970171, 26.229429746770499, 26.228520140536059, 26.25071485395182] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 6 23 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.084243295719109, 26.075848373970171, 26.229429746770499, 26.228520140536059, 26.25071485395182] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 7 23 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.084243295719109, 26.075848373970171, 26.229429746770499, 26.228520140536059, 26.25071485395182] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 8 23 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.084243295719109, 26.075848373970171, 26.229429746770499, 26.228520140536059, 26.25071485395182] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 9 23 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.084243295719109, 26.075848373970171, 26.229429746770499, 26.228520140536059, 26.25071485395182] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.02user 0.04system 0:18.02elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1136minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=FeTe, indlt=FeTe.dlt?, outdlt=imp.?/Delta.imp, inE=FeTe.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: FeTe.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: FeTe.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= [-27.09847337 -27.10139463 -27.13323812 -27.1332424 -27.1441383 ] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25992439753 /home/yinzping/dmft_w2k_full/bin/sgather.py case=FeTe, 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= [26.08110554449804, 26.074075229857449, 26.22624706533357, 26.227409424553301, 26.247345072463851] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.08110554449804, 26.074075229857449, 26.22624706533357, 26.227409424553301, 26.247345072463851] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 0 24 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.08110554449804, 26.074075229857449, 26.22624706533357, 26.227409424553301, 26.247345072463851] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 1 24 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.08110554449804, 26.074075229857449, 26.22624706533357, 26.227409424553301, 26.247345072463851] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 2 24 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.08110554449804, 26.074075229857449, 26.22624706533357, 26.227409424553301, 26.247345072463851] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 3 24 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.08110554449804, 26.074075229857449, 26.22624706533357, 26.227409424553301, 26.247345072463851] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 4 24 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.08110554449804, 26.074075229857449, 26.22624706533357, 26.227409424553301, 26.247345072463851] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 5 24 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.08110554449804, 26.074075229857449, 26.22624706533357, 26.227409424553301, 26.247345072463851] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 6 24 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.08110554449804, 26.074075229857449, 26.22624706533357, 26.227409424553301, 26.247345072463851] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 7 24 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.08110554449804, 26.074075229857449, 26.22624706533357, 26.227409424553301, 26.247345072463851] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 8 24 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.08110554449804, 26.074075229857449, 26.22624706533357, 26.227409424553301, 26.247345072463851] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 9 24 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.08110554449804, 26.074075229857449, 26.22624706533357, 26.227409424553301, 26.247345072463851] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/19209.1.wp10/machines -port 24209 -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 0:17.82elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1136minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=FeTe, indlt=FeTe.dlt?, outdlt=imp.?/Delta.imp, inE=FeTe.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: FeTe.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: FeTe.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= [-27.10077008 -27.1017505 -27.13532935 -27.13533343 -27.14421215] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26129327619 /home/yinzping/dmft_w2k_full/bin/sgather.py case=FeTe, 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= [26.081374331121498, 26.071742992482271, 26.227926996340219, 26.227708875091039, 26.251106892045009] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.081374331121498, 26.071742992482271, 26.227926996340219, 26.227708875091039, 26.251106892045009] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 0 25 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.081374331121498, 26.071742992482271, 26.227926996340219, 26.227708875091039, 26.251106892045009] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 1 25 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.081374331121498, 26.071742992482271, 26.227926996340219, 26.227708875091039, 26.251106892045009] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 2 25 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.081374331121498, 26.071742992482271, 26.227926996340219, 26.227708875091039, 26.251106892045009] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 3 25 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.081374331121498, 26.071742992482271, 26.227926996340219, 26.227708875091039, 26.251106892045009] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 4 25 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.081374331121498, 26.071742992482271, 26.227926996340219, 26.227708875091039, 26.251106892045009] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 5 25 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.081374331121498, 26.071742992482271, 26.227926996340219, 26.227708875091039, 26.251106892045009] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 6 25 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.081374331121498, 26.071742992482271, 26.227926996340219, 26.227708875091039, 26.251106892045009] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 7 25 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.081374331121498, 26.071742992482271, 26.227926996340219, 26.227708875091039, 26.251106892045009] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 8 25 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.081374331121498, 26.071742992482271, 26.227926996340219, 26.227708875091039, 26.251106892045009] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 9 25 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.081374331121498, 26.071742992482271, 26.227926996340219, 26.227708875091039, 26.251106892045009] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/19209.1.wp10/machines -port 24209 -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 0:20.08elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1136minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=FeTe, indlt=FeTe.dlt?, outdlt=imp.?/Delta.imp, inE=FeTe.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: FeTe.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: FeTe.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= [-27.10167102 -27.10522634 -27.13697706 -27.13698131 -27.14776236] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.2580885829 /home/yinzping/dmft_w2k_full/bin/sgather.py case=FeTe, 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= [26.077052780557011, 26.07130022089601, 26.226158637478122, 26.229030917212711, 26.246145589688101] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.077052780557011, 26.07130022089601, 26.226158637478122, 26.229030917212711, 26.246145589688101] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 0 26 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.077052780557011, 26.07130022089601, 26.226158637478122, 26.229030917212711, 26.246145589688101] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 1 26 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.077052780557011, 26.07130022089601, 26.226158637478122, 26.229030917212711, 26.246145589688101] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 2 26 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.077052780557011, 26.07130022089601, 26.226158637478122, 26.229030917212711, 26.246145589688101] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 3 26 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.077052780557011, 26.07130022089601, 26.226158637478122, 26.229030917212711, 26.246145589688101] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 4 26 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.077052780557011, 26.07130022089601, 26.226158637478122, 26.229030917212711, 26.246145589688101] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 5 26 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.077052780557011, 26.07130022089601, 26.226158637478122, 26.229030917212711, 26.246145589688101] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 6 26 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.077052780557011, 26.07130022089601, 26.226158637478122, 26.229030917212711, 26.246145589688101] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 7 26 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.077052780557011, 26.07130022089601, 26.226158637478122, 26.229030917212711, 26.246145589688101] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 8 26 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.077052780557011, 26.07130022089601, 26.226158637478122, 26.229030917212711, 26.246145589688101] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 9 26 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.077052780557011, 26.07130022089601, 26.226158637478122, 26.229030917212711, 26.246145589688101] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/19209.1.wp10/machines -port 24209 -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 0:18.22elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1136minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=FeTe, indlt=FeTe.dlt?, outdlt=imp.?/Delta.imp, inE=FeTe.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: FeTe.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: FeTe.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= [-27.10350279 -27.10557002 -27.13855082 -27.13855469 -27.14815195] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25904466109 /home/yinzping/dmft_w2k_full/bin/sgather.py case=FeTe, 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= [26.083204551093001, 26.075365653994631, 26.229956249778571, 26.23024727919886, 26.25185690255687] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.083204551093001, 26.075365653994631, 26.229956249778571, 26.23024727919886, 26.25185690255687] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 0 27 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.083204551093001, 26.075365653994631, 26.229956249778571, 26.23024727919886, 26.25185690255687] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 1 27 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.083204551093001, 26.075365653994631, 26.229956249778571, 26.23024727919886, 26.25185690255687] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 2 27 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.083204551093001, 26.075365653994631, 26.229956249778571, 26.23024727919886, 26.25185690255687] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 3 27 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.083204551093001, 26.075365653994631, 26.229956249778571, 26.23024727919886, 26.25185690255687] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 4 27 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.083204551093001, 26.075365653994631, 26.229956249778571, 26.23024727919886, 26.25185690255687] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 5 27 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.083204551093001, 26.075365653994631, 26.229956249778571, 26.23024727919886, 26.25185690255687] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 6 27 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.083204551093001, 26.075365653994631, 26.229956249778571, 26.23024727919886, 26.25185690255687] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/19209.1.wp10/machines -port 24209 -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 0:18.88elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1136minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=FeTe, indlt=FeTe.dlt?, outdlt=imp.?/Delta.imp, inE=FeTe.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: FeTe.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: FeTe.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= [-27.10024889 -27.10686636 -27.13604293 -27.13604706 -27.14947108] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25560809691 /home/yinzping/dmft_w2k_full/bin/sgather.py case=FeTe, 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= [26.08237312632636, 26.07298763824673, 26.228371721374959, 26.225604335712578, 26.250424215914659] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.08237312632636, 26.07298763824673, 26.228371721374959, 26.225604335712578, 26.250424215914659] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 0 28 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.08237312632636, 26.07298763824673, 26.228371721374959, 26.225604335712578, 26.250424215914659] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 1 28 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.08237312632636, 26.07298763824673, 26.228371721374959, 26.225604335712578, 26.250424215914659] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 2 28 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.08237312632636, 26.07298763824673, 26.228371721374959, 26.225604335712578, 26.250424215914659] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 3 28 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.08237312632636, 26.07298763824673, 26.228371721374959, 26.225604335712578, 26.250424215914659] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 4 28 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.08237312632636, 26.07298763824673, 26.228371721374959, 26.225604335712578, 26.250424215914659] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 5 28 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.08237312632636, 26.07298763824673, 26.228371721374959, 26.225604335712578, 26.250424215914659] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 6 28 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.08237312632636, 26.07298763824673, 26.228371721374959, 26.225604335712578, 26.250424215914659] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 7 28 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.08237312632636, 26.07298763824673, 26.228371721374959, 26.225604335712578, 26.250424215914659] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 8 28 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.08237312632636, 26.07298763824673, 26.228371721374959, 26.225604335712578, 26.250424215914659] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 9 28 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.08237312632636, 26.07298763824673, 26.228371721374959, 26.225604335712578, 26.250424215914659] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/19209.1.wp10/machines -port 24209 -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 0:17.59elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1136minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=FeTe, indlt=FeTe.dlt?, outdlt=imp.?/Delta.imp, inE=FeTe.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: FeTe.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: FeTe.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= [-27.0985039 -27.10412131 -27.13422393 -27.13422848 -27.14656357] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25400578439 /home/yinzping/dmft_w2k_full/bin/sgather.py case=FeTe, 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= [26.076308403410739, 26.067893162667879, 26.224750718725769, 26.22551002846695, 26.24732578535837] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.076308403410739, 26.067893162667879, 26.224750718725769, 26.22551002846695, 26.24732578535837] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 0 29 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.076308403410739, 26.067893162667879, 26.224750718725769, 26.22551002846695, 26.24732578535837] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 1 29 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.076308403410739, 26.067893162667879, 26.224750718725769, 26.22551002846695, 26.24732578535837] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 2 29 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.076308403410739, 26.067893162667879, 26.224750718725769, 26.22551002846695, 26.24732578535837] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 3 29 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.076308403410739, 26.067893162667879, 26.224750718725769, 26.22551002846695, 26.24732578535837] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 4 29 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.076308403410739, 26.067893162667879, 26.224750718725769, 26.22551002846695, 26.24732578535837] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 5 29 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.076308403410739, 26.067893162667879, 26.224750718725769, 26.22551002846695, 26.24732578535837] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 6 29 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.076308403410739, 26.067893162667879, 26.224750718725769, 26.22551002846695, 26.24732578535837] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 7 29 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.076308403410739, 26.067893162667879, 26.224750718725769, 26.22551002846695, 26.24732578535837] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 8 29 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.076308403410739, 26.067893162667879, 26.224750718725769, 26.22551002846695, 26.24732578535837] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 9 29 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.076308403410739, 26.067893162667879, 26.224750718725769, 26.22551002846695, 26.24732578535837] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.02user 0.04system 0:18.61elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1137minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=FeTe, indlt=FeTe.dlt?, outdlt=imp.?/Delta.imp, inE=FeTe.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: FeTe.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: FeTe.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= [-27.10069857 -27.10618043 -27.1363992 -27.13640332 -27.14879907] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25275362344 /home/yinzping/dmft_w2k_full/bin/sgather.py case=FeTe, 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= [26.076148199198499, 26.06964377480249, 26.227802370963769, 26.22771083729495, 26.248510499854518] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.076148199198499, 26.06964377480249, 26.227802370963769, 26.22771083729495, 26.248510499854518] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 0 30 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.076148199198499, 26.06964377480249, 26.227802370963769, 26.22771083729495, 26.248510499854518] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 1 30 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.076148199198499, 26.06964377480249, 26.227802370963769, 26.22771083729495, 26.248510499854518] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 2 30 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.076148199198499, 26.06964377480249, 26.227802370963769, 26.22771083729495, 26.248510499854518] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 3 30 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.076148199198499, 26.06964377480249, 26.227802370963769, 26.22771083729495, 26.248510499854518] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 4 30 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.076148199198499, 26.06964377480249, 26.227802370963769, 26.22771083729495, 26.248510499854518] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 5 30 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.076148199198499, 26.06964377480249, 26.227802370963769, 26.22771083729495, 26.248510499854518] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 6 30 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.076148199198499, 26.06964377480249, 26.227802370963769, 26.22771083729495, 26.248510499854518] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 7 30 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.076148199198499, 26.06964377480249, 26.227802370963769, 26.22771083729495, 26.248510499854518] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 8 30 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.076148199198499, 26.06964377480249, 26.227802370963769, 26.22771083729495, 26.248510499854518] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 9 30 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.076148199198499, 26.06964377480249, 26.227802370963769, 26.22771083729495, 26.248510499854518] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/19209.1.wp10/machines -port 24209 -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 0:17.59elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1136minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=FeTe, indlt=FeTe.dlt?, outdlt=imp.?/Delta.imp, inE=FeTe.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: FeTe.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: FeTe.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= [-27.09609885 -27.10519135 -27.13301598 -27.13302021 -27.14780785] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25687758793 /home/yinzping/dmft_w2k_full/bin/sgather.py case=FeTe, 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= [26.072718863627681, 26.064582664673011, 26.221983748470731, 26.220783868240879, 26.243475184692478] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.072718863627681, 26.064582664673011, 26.221983748470731, 26.220783868240879, 26.243475184692478] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 0 31 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.072718863627681, 26.064582664673011, 26.221983748470731, 26.220783868240879, 26.243475184692478] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 1 31 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.072718863627681, 26.064582664673011, 26.221983748470731, 26.220783868240879, 26.243475184692478] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 2 31 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.072718863627681, 26.064582664673011, 26.221983748470731, 26.220783868240879, 26.243475184692478] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 3 31 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.072718863627681, 26.064582664673011, 26.221983748470731, 26.220783868240879, 26.243475184692478] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 4 31 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.072718863627681, 26.064582664673011, 26.221983748470731, 26.220783868240879, 26.243475184692478] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 5 31 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.072718863627681, 26.064582664673011, 26.221983748470731, 26.220783868240879, 26.243475184692478] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 6 31 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.072718863627681, 26.064582664673011, 26.221983748470731, 26.220783868240879, 26.243475184692478] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 7 31 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.072718863627681, 26.064582664673011, 26.221983748470731, 26.220783868240879, 26.243475184692478] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 8 31 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.072718863627681, 26.064582664673011, 26.221983748470731, 26.220783868240879, 26.243475184692478] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 9 31 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.072718863627681, 26.064582664673011, 26.221983748470731, 26.220783868240879, 26.243475184692478] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/19209.1.wp10/machines -port 24209 -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 0:17.98elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1136minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=FeTe, indlt=FeTe.dlt?, outdlt=imp.?/Delta.imp, inE=FeTe.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: FeTe.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: FeTe.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= [-27.09695086 -27.10464471 -27.13332495 -27.1333293 -27.14742008] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25059539094 /home/yinzping/dmft_w2k_full/bin/sgather.py case=FeTe, 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= [26.071382897939429, 26.062279163625771, 26.22109758991127, 26.21957972571218, 26.243648203174999] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.071382897939429, 26.062279163625771, 26.22109758991127, 26.21957972571218, 26.243648203174999] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 0 32 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.071382897939429, 26.062279163625771, 26.22109758991127, 26.21957972571218, 26.243648203174999] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 1 32 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.071382897939429, 26.062279163625771, 26.22109758991127, 26.21957972571218, 26.243648203174999] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 2 32 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.071382897939429, 26.062279163625771, 26.22109758991127, 26.21957972571218, 26.243648203174999] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 3 32 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.071382897939429, 26.062279163625771, 26.22109758991127, 26.21957972571218, 26.243648203174999] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 4 32 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.071382897939429, 26.062279163625771, 26.22109758991127, 26.21957972571218, 26.243648203174999] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 5 32 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.071382897939429, 26.062279163625771, 26.22109758991127, 26.21957972571218, 26.243648203174999] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 6 32 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.071382897939429, 26.062279163625771, 26.22109758991127, 26.21957972571218, 26.243648203174999] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 7 32 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.071382897939429, 26.062279163625771, 26.22109758991127, 26.21957972571218, 26.243648203174999] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 8 32 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.071382897939429, 26.062279163625771, 26.22109758991127, 26.21957972571218, 26.243648203174999] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 9 32 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.071382897939429, 26.062279163625771, 26.22109758991127, 26.21957972571218, 26.243648203174999] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.04system 0:17.44elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1138minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=FeTe, indlt=FeTe.dlt?, outdlt=imp.?/Delta.imp, inE=FeTe.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: FeTe.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: FeTe.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= [-27.0936292 -27.09894782 -27.12940226 -27.12940668 -27.14157587] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.2515093554 /home/yinzping/dmft_w2k_full/bin/sgather.py case=FeTe, 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= [26.06518173702262, 26.054059596918862, 26.216213383705611, 26.215379140406661, 26.241606322253741] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.06518173702262, 26.054059596918862, 26.216213383705611, 26.215379140406661, 26.241606322253741] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 0 33 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.06518173702262, 26.054059596918862, 26.216213383705611, 26.215379140406661, 26.241606322253741] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 1 33 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.06518173702262, 26.054059596918862, 26.216213383705611, 26.215379140406661, 26.241606322253741] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 2 33 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.06518173702262, 26.054059596918862, 26.216213383705611, 26.215379140406661, 26.241606322253741] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 3 33 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.06518173702262, 26.054059596918862, 26.216213383705611, 26.215379140406661, 26.241606322253741] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 4 33 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.06518173702262, 26.054059596918862, 26.216213383705611, 26.215379140406661, 26.241606322253741] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 5 33 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.06518173702262, 26.054059596918862, 26.216213383705611, 26.215379140406661, 26.241606322253741] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 6 33 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.06518173702262, 26.054059596918862, 26.216213383705611, 26.215379140406661, 26.241606322253741] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 7 33 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.06518173702262, 26.054059596918862, 26.216213383705611, 26.215379140406661, 26.241606322253741] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 8 33 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.06518173702262, 26.054059596918862, 26.216213383705611, 26.215379140406661, 26.241606322253741] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 9 33 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.06518173702262, 26.054059596918862, 26.216213383705611, 26.215379140406661, 26.241606322253741] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/19209.1.wp10/machines -port 24209 -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 0:17.96elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1136minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=FeTe, indlt=FeTe.dlt?, outdlt=imp.?/Delta.imp, inE=FeTe.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: FeTe.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: FeTe.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= [-27.09345565 -27.09745877 -27.12889372 -27.12889806 -27.14036302] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25457451115 /home/yinzping/dmft_w2k_full/bin/sgather.py case=FeTe, 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= [26.071027247719989, 26.060142319609369, 26.217472296841251, 26.216879619835819, 26.241456832742269] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.071027247719989, 26.060142319609369, 26.217472296841251, 26.216879619835819, 26.241456832742269] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 0 34 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.071027247719989, 26.060142319609369, 26.217472296841251, 26.216879619835819, 26.241456832742269] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 1 34 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.071027247719989, 26.060142319609369, 26.217472296841251, 26.216879619835819, 26.241456832742269] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 2 34 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.071027247719989, 26.060142319609369, 26.217472296841251, 26.216879619835819, 26.241456832742269] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 3 34 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.071027247719989, 26.060142319609369, 26.217472296841251, 26.216879619835819, 26.241456832742269] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 4 34 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.071027247719989, 26.060142319609369, 26.217472296841251, 26.216879619835819, 26.241456832742269] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 5 34 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.071027247719989, 26.060142319609369, 26.217472296841251, 26.216879619835819, 26.241456832742269] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 6 34 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.071027247719989, 26.060142319609369, 26.217472296841251, 26.216879619835819, 26.241456832742269] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 7 34 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.071027247719989, 26.060142319609369, 26.217472296841251, 26.216879619835819, 26.241456832742269] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.03system 0:18.28elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1136minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=FeTe, indlt=FeTe.dlt?, outdlt=imp.?/Delta.imp, inE=FeTe.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: FeTe.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: FeTe.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= [-27.09710711 -27.09944879 -27.13205763 -27.13206193 -27.14226162] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25650374427 /home/yinzping/dmft_w2k_full/bin/sgather.py case=FeTe, 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= [26.070063882236472, 26.05887094246313, 26.217873771797631, 26.21989746772709, 26.244609352943009] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.070063882236472, 26.05887094246313, 26.217873771797631, 26.21989746772709, 26.244609352943009] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 0 35 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.070063882236472, 26.05887094246313, 26.217873771797631, 26.21989746772709, 26.244609352943009] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 1 35 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.070063882236472, 26.05887094246313, 26.217873771797631, 26.21989746772709, 26.244609352943009] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 2 35 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.070063882236472, 26.05887094246313, 26.217873771797631, 26.21989746772709, 26.244609352943009] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 3 35 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.070063882236472, 26.05887094246313, 26.217873771797631, 26.21989746772709, 26.244609352943009] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 4 35 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.070063882236472, 26.05887094246313, 26.217873771797631, 26.21989746772709, 26.244609352943009] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 5 35 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.070063882236472, 26.05887094246313, 26.217873771797631, 26.21989746772709, 26.244609352943009] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 6 35 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.070063882236472, 26.05887094246313, 26.217873771797631, 26.21989746772709, 26.244609352943009] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 7 35 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.070063882236472, 26.05887094246313, 26.217873771797631, 26.21989746772709, 26.244609352943009] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 8 35 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.070063882236472, 26.05887094246313, 26.217873771797631, 26.21989746772709, 26.244609352943009] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 9 35 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.070063882236472, 26.05887094246313, 26.217873771797631, 26.21989746772709, 26.244609352943009] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.02user 0.04system 0:18.08elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1137minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=FeTe, indlt=FeTe.dlt?, outdlt=imp.?/Delta.imp, inE=FeTe.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: FeTe.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: FeTe.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= [-27.09485011 -27.10327435 -27.1313807 -27.13138468 -27.14624735] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25871355058 /home/yinzping/dmft_w2k_full/bin/sgather.py case=FeTe, 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= [26.068428101333499, 26.056732107873898, 26.215039743766589, 26.214867680135391, 26.240518958812991] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.068428101333499, 26.056732107873898, 26.215039743766589, 26.214867680135391, 26.240518958812991] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 0 36 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.068428101333499, 26.056732107873898, 26.215039743766589, 26.214867680135391, 26.240518958812991] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 1 36 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.068428101333499, 26.056732107873898, 26.215039743766589, 26.214867680135391, 26.240518958812991] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 2 36 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.068428101333499, 26.056732107873898, 26.215039743766589, 26.214867680135391, 26.240518958812991] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 3 36 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.068428101333499, 26.056732107873898, 26.215039743766589, 26.214867680135391, 26.240518958812991] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 4 36 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.068428101333499, 26.056732107873898, 26.215039743766589, 26.214867680135391, 26.240518958812991] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 5 36 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.068428101333499, 26.056732107873898, 26.215039743766589, 26.214867680135391, 26.240518958812991] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 6 36 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.068428101333499, 26.056732107873898, 26.215039743766589, 26.214867680135391, 26.240518958812991] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 7 36 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.068428101333499, 26.056732107873898, 26.215039743766589, 26.214867680135391, 26.240518958812991] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.01user 0.03system 0:18.28elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1136minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=FeTe, indlt=FeTe.dlt?, outdlt=imp.?/Delta.imp, inE=FeTe.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: FeTe.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: FeTe.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= [-27.09792734 -27.10063003 -27.13289891 -27.13290317 -27.14321372] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26181525654 /home/yinzping/dmft_w2k_full/bin/sgather.py case=FeTe, 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= [26.079575848684701, 26.071409375118471, 26.22464764428511, 26.223375657952111, 26.245577289370789] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.079575848684701, 26.071409375118471, 26.22464764428511, 26.223375657952111, 26.245577289370789] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 0 37 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.079575848684701, 26.071409375118471, 26.22464764428511, 26.223375657952111, 26.245577289370789] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 1 37 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.079575848684701, 26.071409375118471, 26.22464764428511, 26.223375657952111, 26.245577289370789] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 2 37 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.079575848684701, 26.071409375118471, 26.22464764428511, 26.223375657952111, 26.245577289370789] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 3 37 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.079575848684701, 26.071409375118471, 26.22464764428511, 26.223375657952111, 26.245577289370789] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 4 37 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.079575848684701, 26.071409375118471, 26.22464764428511, 26.223375657952111, 26.245577289370789] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 5 37 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.079575848684701, 26.071409375118471, 26.22464764428511, 26.223375657952111, 26.245577289370789] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 6 37 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.079575848684701, 26.071409375118471, 26.22464764428511, 26.223375657952111, 26.245577289370789] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 7 37 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.079575848684701, 26.071409375118471, 26.22464764428511, 26.223375657952111, 26.245577289370789] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 8 37 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.079575848684701, 26.071409375118471, 26.22464764428511, 26.223375657952111, 26.245577289370789] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 9 37 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.079575848684701, 26.071409375118471, 26.22464764428511, 26.223375657952111, 26.245577289370789] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/19209.1.wp10/machines -port 24209 -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 0:18.44elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1137minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=FeTe, indlt=FeTe.dlt?, outdlt=imp.?/Delta.imp, inE=FeTe.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: FeTe.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: FeTe.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= [-27.09909188 -27.10362311 -27.13447814 -27.13448252 -27.14606913] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25931552801 /home/yinzping/dmft_w2k_full/bin/sgather.py case=FeTe, 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= [26.070212630295629, 26.059221737016792, 26.220504251820831, 26.222084400224219, 26.246878821823529] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.070212630295629, 26.059221737016792, 26.220504251820831, 26.222084400224219, 26.246878821823529] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 0 38 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.070212630295629, 26.059221737016792, 26.220504251820831, 26.222084400224219, 26.246878821823529] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 1 38 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.070212630295629, 26.059221737016792, 26.220504251820831, 26.222084400224219, 26.246878821823529] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 2 38 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.070212630295629, 26.059221737016792, 26.220504251820831, 26.222084400224219, 26.246878821823529] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 3 38 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.070212630295629, 26.059221737016792, 26.220504251820831, 26.222084400224219, 26.246878821823529] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 4 38 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.070212630295629, 26.059221737016792, 26.220504251820831, 26.222084400224219, 26.246878821823529] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 5 38 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.070212630295629, 26.059221737016792, 26.220504251820831, 26.222084400224219, 26.246878821823529] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 6 38 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.070212630295629, 26.059221737016792, 26.220504251820831, 26.222084400224219, 26.246878821823529] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 7 38 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.070212630295629, 26.059221737016792, 26.220504251820831, 26.222084400224219, 26.246878821823529] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 8 38 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.070212630295629, 26.059221737016792, 26.220504251820831, 26.222084400224219, 26.246878821823529] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 9 38 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.070212630295629, 26.059221737016792, 26.220504251820831, 26.222084400224219, 26.246878821823529] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/19209.1.wp10/machines -port 24209 -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 0:18.20elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1136minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=FeTe, indlt=FeTe.dlt?, outdlt=imp.?/Delta.imp, inE=FeTe.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: FeTe.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: FeTe.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= [-27.09968085 -27.10488339 -27.13551143 -27.13551547 -27.14767651] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25986197309 /home/yinzping/dmft_w2k_full/bin/sgather.py case=FeTe, 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= [26.07741163014397, 26.06945184000854, 26.22284732832432, 26.223505384931311, 26.2443217998789] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07741163014397, 26.06945184000854, 26.22284732832432, 26.223505384931311, 26.2443217998789] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 0 39 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07741163014397, 26.06945184000854, 26.22284732832432, 26.223505384931311, 26.2443217998789] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 1 39 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07741163014397, 26.06945184000854, 26.22284732832432, 26.223505384931311, 26.2443217998789] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 2 39 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07741163014397, 26.06945184000854, 26.22284732832432, 26.223505384931311, 26.2443217998789] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 3 39 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07741163014397, 26.06945184000854, 26.22284732832432, 26.223505384931311, 26.2443217998789] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 4 39 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07741163014397, 26.06945184000854, 26.22284732832432, 26.223505384931311, 26.2443217998789] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 5 39 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07741163014397, 26.06945184000854, 26.22284732832432, 26.223505384931311, 26.2443217998789] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 6 39 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07741163014397, 26.06945184000854, 26.22284732832432, 26.223505384931311, 26.2443217998789] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 7 39 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07741163014397, 26.06945184000854, 26.22284732832432, 26.223505384931311, 26.2443217998789] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 8 39 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07741163014397, 26.06945184000854, 26.22284732832432, 26.223505384931311, 26.2443217998789] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 9 39 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07741163014397, 26.06945184000854, 26.22284732832432, 26.223505384931311, 26.2443217998789] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/19209.1.wp10/machines -port 24209 -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 0:18.08elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1136minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=FeTe, indlt=FeTe.dlt?, outdlt=imp.?/Delta.imp, inE=FeTe.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: FeTe.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: FeTe.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= [-27.09943619 -27.10452164 -27.13506453 -27.13506868 -27.14713659] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26071524303 /home/yinzping/dmft_w2k_full/bin/sgather.py case=FeTe, 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= [26.072818332343811, 26.06493986917565, 26.224794921321919, 26.225013920659041, 26.24686300369628] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.072818332343811, 26.06493986917565, 26.224794921321919, 26.225013920659041, 26.24686300369628] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 0 40 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.072818332343811, 26.06493986917565, 26.224794921321919, 26.225013920659041, 26.24686300369628] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 1 40 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.072818332343811, 26.06493986917565, 26.224794921321919, 26.225013920659041, 26.24686300369628] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 2 40 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.072818332343811, 26.06493986917565, 26.224794921321919, 26.225013920659041, 26.24686300369628] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 3 40 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.072818332343811, 26.06493986917565, 26.224794921321919, 26.225013920659041, 26.24686300369628] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 4 40 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.072818332343811, 26.06493986917565, 26.224794921321919, 26.225013920659041, 26.24686300369628] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 5 40 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.072818332343811, 26.06493986917565, 26.224794921321919, 26.225013920659041, 26.24686300369628] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 6 40 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.072818332343811, 26.06493986917565, 26.224794921321919, 26.225013920659041, 26.24686300369628] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 7 40 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.072818332343811, 26.06493986917565, 26.224794921321919, 26.225013920659041, 26.24686300369628] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 8 40 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.072818332343811, 26.06493986917565, 26.224794921321919, 26.225013920659041, 26.24686300369628] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 9 40 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.072818332343811, 26.06493986917565, 26.224794921321919, 26.225013920659041, 26.24686300369628] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/19209.1.wp10/machines -port 24209 -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 0:17.96elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1137minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=FeTe, indlt=FeTe.dlt?, outdlt=imp.?/Delta.imp, inE=FeTe.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: FeTe.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: FeTe.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= [-27.09283923 -27.10000102 -27.12907233 -27.12907648 -27.14288657] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25772470139 /home/yinzping/dmft_w2k_full/bin/sgather.py case=FeTe, 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= [26.069940687283221, 26.06220883746197, 26.21961204797784, 26.220097488401219, 26.241612019715649] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.069940687283221, 26.06220883746197, 26.21961204797784, 26.220097488401219, 26.241612019715649] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 0 41 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.069940687283221, 26.06220883746197, 26.21961204797784, 26.220097488401219, 26.241612019715649] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 1 41 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.069940687283221, 26.06220883746197, 26.21961204797784, 26.220097488401219, 26.241612019715649] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 2 41 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.069940687283221, 26.06220883746197, 26.21961204797784, 26.220097488401219, 26.241612019715649] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 3 41 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.069940687283221, 26.06220883746197, 26.21961204797784, 26.220097488401219, 26.241612019715649] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 4 41 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.069940687283221, 26.06220883746197, 26.21961204797784, 26.220097488401219, 26.241612019715649] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 5 41 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.069940687283221, 26.06220883746197, 26.21961204797784, 26.220097488401219, 26.241612019715649] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 6 41 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.069940687283221, 26.06220883746197, 26.21961204797784, 26.220097488401219, 26.241612019715649] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 7 41 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.069940687283221, 26.06220883746197, 26.21961204797784, 26.220097488401219, 26.241612019715649] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 8 41 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.069940687283221, 26.06220883746197, 26.21961204797784, 26.220097488401219, 26.241612019715649] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 9 41 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.069940687283221, 26.06220883746197, 26.21961204797784, 26.220097488401219, 26.241612019715649] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/19209.1.wp10/machines -port 24209 -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 0:17.98elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1136minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=FeTe, indlt=FeTe.dlt?, outdlt=imp.?/Delta.imp, inE=FeTe.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: FeTe.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: FeTe.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= [-27.09542099 -27.10174907 -27.13145768 -27.13146185 -27.14439279] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25712545917 /home/yinzping/dmft_w2k_full/bin/sgather.py case=FeTe, 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= [26.07357446804307, 26.065350469642741, 26.220103125004389, 26.223297166993301, 26.244186733465831] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07357446804307, 26.065350469642741, 26.220103125004389, 26.223297166993301, 26.244186733465831] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 0 42 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07357446804307, 26.065350469642741, 26.220103125004389, 26.223297166993301, 26.244186733465831] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 1 42 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07357446804307, 26.065350469642741, 26.220103125004389, 26.223297166993301, 26.244186733465831] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 2 42 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07357446804307, 26.065350469642741, 26.220103125004389, 26.223297166993301, 26.244186733465831] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 3 42 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07357446804307, 26.065350469642741, 26.220103125004389, 26.223297166993301, 26.244186733465831] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 4 42 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07357446804307, 26.065350469642741, 26.220103125004389, 26.223297166993301, 26.244186733465831] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 5 42 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07357446804307, 26.065350469642741, 26.220103125004389, 26.223297166993301, 26.244186733465831] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 6 42 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07357446804307, 26.065350469642741, 26.220103125004389, 26.223297166993301, 26.244186733465831] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 7 42 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07357446804307, 26.065350469642741, 26.220103125004389, 26.223297166993301, 26.244186733465831] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 8 42 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07357446804307, 26.065350469642741, 26.220103125004389, 26.223297166993301, 26.244186733465831] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 9 42 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07357446804307, 26.065350469642741, 26.220103125004389, 26.223297166993301, 26.244186733465831] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/19209.1.wp10/machines -port 24209 -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 0:18.22elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1135minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=FeTe, indlt=FeTe.dlt?, outdlt=imp.?/Delta.imp, inE=FeTe.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: FeTe.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: FeTe.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= [-27.09570726 -27.10616374 -27.1327373 -27.13274111 -27.14898091] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25816706259 /home/yinzping/dmft_w2k_full/bin/sgather.py case=FeTe, 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= [26.072849993213481, 26.067077815111229, 26.222379938924082, 26.22339823779134, 26.242245235995849] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.072849993213481, 26.067077815111229, 26.222379938924082, 26.22339823779134, 26.242245235995849] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 0 43 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.072849993213481, 26.067077815111229, 26.222379938924082, 26.22339823779134, 26.242245235995849] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 1 43 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.072849993213481, 26.067077815111229, 26.222379938924082, 26.22339823779134, 26.242245235995849] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 2 43 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.072849993213481, 26.067077815111229, 26.222379938924082, 26.22339823779134, 26.242245235995849] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 3 43 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.072849993213481, 26.067077815111229, 26.222379938924082, 26.22339823779134, 26.242245235995849] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 4 43 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.072849993213481, 26.067077815111229, 26.222379938924082, 26.22339823779134, 26.242245235995849] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 5 43 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.072849993213481, 26.067077815111229, 26.222379938924082, 26.22339823779134, 26.242245235995849] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 6 43 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.072849993213481, 26.067077815111229, 26.222379938924082, 26.22339823779134, 26.242245235995849] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 7 43 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.072849993213481, 26.067077815111229, 26.222379938924082, 26.22339823779134, 26.242245235995849] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 8 43 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.072849993213481, 26.067077815111229, 26.222379938924082, 26.22339823779134, 26.242245235995849] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 9 43 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.072849993213481, 26.067077815111229, 26.222379938924082, 26.22339823779134, 26.242245235995849] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/19209.1.wp10/machines -port 24209 -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 0:18.24elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1136minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=FeTe, indlt=FeTe.dlt?, outdlt=imp.?/Delta.imp, inE=FeTe.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: FeTe.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: FeTe.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= [-27.09715538 -27.10288619 -27.13319214 -27.13319624 -27.14536112] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25675699181 /home/yinzping/dmft_w2k_full/bin/sgather.py case=FeTe, 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= [26.072843544642261, 26.068452150458668, 26.2244773340954, 26.224196400631449, 26.242538101699839] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.072843544642261, 26.068452150458668, 26.2244773340954, 26.224196400631449, 26.242538101699839] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 0 44 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.072843544642261, 26.068452150458668, 26.2244773340954, 26.224196400631449, 26.242538101699839] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 1 44 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.072843544642261, 26.068452150458668, 26.2244773340954, 26.224196400631449, 26.242538101699839] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 2 44 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.072843544642261, 26.068452150458668, 26.2244773340954, 26.224196400631449, 26.242538101699839] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 3 44 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.072843544642261, 26.068452150458668, 26.2244773340954, 26.224196400631449, 26.242538101699839] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 4 44 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.072843544642261, 26.068452150458668, 26.2244773340954, 26.224196400631449, 26.242538101699839] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 5 44 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.072843544642261, 26.068452150458668, 26.2244773340954, 26.224196400631449, 26.242538101699839] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 6 44 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.072843544642261, 26.068452150458668, 26.2244773340954, 26.224196400631449, 26.242538101699839] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 7 44 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.072843544642261, 26.068452150458668, 26.2244773340954, 26.224196400631449, 26.242538101699839] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 8 44 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.072843544642261, 26.068452150458668, 26.2244773340954, 26.224196400631449, 26.242538101699839] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 9 44 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.072843544642261, 26.068452150458668, 26.2244773340954, 26.224196400631449, 26.242538101699839] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/19209.1.wp10/machines -port 24209 -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 0:18.18elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1136minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=FeTe, indlt=FeTe.dlt?, outdlt=imp.?/Delta.imp, inE=FeTe.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: FeTe.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: FeTe.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= [-27.09757621 -27.10270255 -27.13338428 -27.13338854 -27.14496657] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25422764704 /home/yinzping/dmft_w2k_full/bin/sgather.py case=FeTe, 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= [26.069356910060669, 26.062635332580999, 26.221794893590921, 26.221598067965839, 26.24293369662886] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.069356910060669, 26.062635332580999, 26.221794893590921, 26.221598067965839, 26.24293369662886] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 0 45 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.069356910060669, 26.062635332580999, 26.221794893590921, 26.221598067965839, 26.24293369662886] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 1 45 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.069356910060669, 26.062635332580999, 26.221794893590921, 26.221598067965839, 26.24293369662886] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 2 45 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.069356910060669, 26.062635332580999, 26.221794893590921, 26.221598067965839, 26.24293369662886] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 3 45 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.069356910060669, 26.062635332580999, 26.221794893590921, 26.221598067965839, 26.24293369662886] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 4 45 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.069356910060669, 26.062635332580999, 26.221794893590921, 26.221598067965839, 26.24293369662886] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 5 45 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.069356910060669, 26.062635332580999, 26.221794893590921, 26.221598067965839, 26.24293369662886] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 6 45 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.069356910060669, 26.062635332580999, 26.221794893590921, 26.221598067965839, 26.24293369662886] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 7 45 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.069356910060669, 26.062635332580999, 26.221794893590921, 26.221598067965839, 26.24293369662886] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 8 45 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.069356910060669, 26.062635332580999, 26.221794893590921, 26.221598067965839, 26.24293369662886] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 9 45 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.069356910060669, 26.062635332580999, 26.221794893590921, 26.221598067965839, 26.24293369662886] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/19209.1.wp10/machines -port 24209 -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 0:18.01elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1136minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=FeTe, indlt=FeTe.dlt?, outdlt=imp.?/Delta.imp, inE=FeTe.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: FeTe.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: FeTe.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= [-27.09169761 -27.10282044 -27.12911969 -27.12912392 -27.14567789] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25069522644 /home/yinzping/dmft_w2k_full/bin/sgather.py case=FeTe, 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= [26.06998971934836, 26.058184600376961, 26.21548495669175, 26.21606744262996, 26.242051483168751] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.06998971934836, 26.058184600376961, 26.21548495669175, 26.21606744262996, 26.242051483168751] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 0 46 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.06998971934836, 26.058184600376961, 26.21548495669175, 26.21606744262996, 26.242051483168751] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 1 46 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.06998971934836, 26.058184600376961, 26.21548495669175, 26.21606744262996, 26.242051483168751] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 2 46 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.06998971934836, 26.058184600376961, 26.21548495669175, 26.21606744262996, 26.242051483168751] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 3 46 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.06998971934836, 26.058184600376961, 26.21548495669175, 26.21606744262996, 26.242051483168751] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 4 46 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.06998971934836, 26.058184600376961, 26.21548495669175, 26.21606744262996, 26.242051483168751] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 5 46 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.06998971934836, 26.058184600376961, 26.21548495669175, 26.21606744262996, 26.242051483168751] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 6 46 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.06998971934836, 26.058184600376961, 26.21548495669175, 26.21606744262996, 26.242051483168751] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 7 46 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.06998971934836, 26.058184600376961, 26.21548495669175, 26.21606744262996, 26.242051483168751] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 8 46 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.06998971934836, 26.058184600376961, 26.21548495669175, 26.21606744262996, 26.242051483168751] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 9 46 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.06998971934836, 26.058184600376961, 26.21548495669175, 26.21606744262996, 26.242051483168751] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/19209.1.wp10/machines -port 24209 -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 0:17.82elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1136minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=FeTe, indlt=FeTe.dlt?, outdlt=imp.?/Delta.imp, inE=FeTe.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: FeTe.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: FeTe.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= [-27.09488645 -27.10095515 -27.1306669 -27.13067105 -27.14381834] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.24876000326 /home/yinzping/dmft_w2k_full/bin/sgather.py case=FeTe, 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= [26.072768267658919, 26.06600442915623, 26.220705697998469, 26.221764713513618, 26.241704725847988] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.072768267658919, 26.06600442915623, 26.220705697998469, 26.221764713513618, 26.241704725847988] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 0 47 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.072768267658919, 26.06600442915623, 26.220705697998469, 26.221764713513618, 26.241704725847988] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 1 47 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.072768267658919, 26.06600442915623, 26.220705697998469, 26.221764713513618, 26.241704725847988] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 2 47 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.072768267658919, 26.06600442915623, 26.220705697998469, 26.221764713513618, 26.241704725847988] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 3 47 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.072768267658919, 26.06600442915623, 26.220705697998469, 26.221764713513618, 26.241704725847988] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 4 47 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.072768267658919, 26.06600442915623, 26.220705697998469, 26.221764713513618, 26.241704725847988] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 5 47 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.072768267658919, 26.06600442915623, 26.220705697998469, 26.221764713513618, 26.241704725847988] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 6 47 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.072768267658919, 26.06600442915623, 26.220705697998469, 26.221764713513618, 26.241704725847988] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 7 47 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.072768267658919, 26.06600442915623, 26.220705697998469, 26.221764713513618, 26.241704725847988] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 8 47 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.072768267658919, 26.06600442915623, 26.220705697998469, 26.221764713513618, 26.241704725847988] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 9 47 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.072768267658919, 26.06600442915623, 26.220705697998469, 26.221764713513618, 26.241704725847988] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/19209.1.wp10/machines -port 24209 -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 0:17.92elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1136minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=FeTe, indlt=FeTe.dlt?, outdlt=imp.?/Delta.imp, inE=FeTe.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: FeTe.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: FeTe.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= [-27.0958688 -27.09905624 -27.13101628 -27.13102033 -27.14169459] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26027583551 /home/yinzping/dmft_w2k_full/bin/sgather.py case=FeTe, 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= [26.078001895644359, 26.072396537936761, 26.225729151507451, 26.226937910024461, 26.245597816581579] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.078001895644359, 26.072396537936761, 26.225729151507451, 26.226937910024461, 26.245597816581579] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 0 48 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.078001895644359, 26.072396537936761, 26.225729151507451, 26.226937910024461, 26.245597816581579] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 1 48 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.078001895644359, 26.072396537936761, 26.225729151507451, 26.226937910024461, 26.245597816581579] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 2 48 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.078001895644359, 26.072396537936761, 26.225729151507451, 26.226937910024461, 26.245597816581579] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 3 48 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.078001895644359, 26.072396537936761, 26.225729151507451, 26.226937910024461, 26.245597816581579] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 4 48 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.078001895644359, 26.072396537936761, 26.225729151507451, 26.226937910024461, 26.245597816581579] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 5 48 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.078001895644359, 26.072396537936761, 26.225729151507451, 26.226937910024461, 26.245597816581579] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 6 48 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.078001895644359, 26.072396537936761, 26.225729151507451, 26.226937910024461, 26.245597816581579] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 7 48 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.078001895644359, 26.072396537936761, 26.225729151507451, 26.226937910024461, 26.245597816581579] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 8 48 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.078001895644359, 26.072396537936761, 26.225729151507451, 26.226937910024461, 26.245597816581579] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 9 48 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [1000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'max_M_size': [100, '# '], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'nc': [[5, 6, 7], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [1.0, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [150, '# Number of Matsubara frequency points sampled'], 'aom': [20, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.80000000000000004, '# Hunds'], 'M': [20000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Full'", '# Full Coulomb repulsion'], 'beta': [100.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [100000000, '# How often to print out debug info'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [1000000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)'], 'OCA_G': [False, '# No OCA diagrams being computed - for speed']} /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.078001895644359, 26.072396537936761, 26.225729151507451, 26.226937910024461, 26.245597816581579] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/19209.1.wp10/machines -port 24209 -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 0:17.43elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+152outputs (0major+1136minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=FeTe, indlt=FeTe.dlt?, outdlt=imp.?/Delta.imp, inE=FeTe.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: FeTe.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: FeTe.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= [-27.09532422 -27.09979899 -27.13079993 -27.13080396 -27.14263191] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26165826946 /home/yinzping/dmft_w2k_full/bin/sgather.py case=FeTe, 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= [26.07777458920242, 26.073740551426841, 26.226383387710811, 26.22732205012176, 26.244483346684891] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07777458920242, 26.073740551426841, 26.226383387710811, 26.22732205012176, 26.244483346684891] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 0 49 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07777458920242, 26.073740551426841, 26.226383387710811, 26.22732205012176, 26.244483346684891] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 1 49 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07777458920242, 26.073740551426841, 26.226383387710811, 26.22732205012176, 26.244483346684891] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 2 49 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07777458920242, 26.073740551426841, 26.226383387710811, 26.22732205012176, 26.244483346684891] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 3 49 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07777458920242, 26.073740551426841, 26.226383387710811, 26.22732205012176, 26.244483346684891] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 4 49 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07777458920242, 26.073740551426841, 26.226383387710811, 26.22732205012176, 26.244483346684891] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 5 49 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07777458920242, 26.073740551426841, 26.226383387710811, 26.22732205012176, 26.244483346684891] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 6 49 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07777458920242, 26.073740551426841, 26.226383387710811, 26.22732205012176, 26.244483346684891] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 7 49 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07777458920242, 26.073740551426841, 26.226383387710811, 26.22732205012176, 26.244483346684891] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 8 49 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeTe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07777458920242, 26.073740551426841, 26.226383387710811, 26.22732205012176, 26.244483346684891] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/19209.1.wp10/machines -port 24209 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeTe lcore mixer: /home/yinzping/wien_111//x -f FeTe mixer ------- LDA(charge) step 9 49 done --------- lapw0: /home/yinzping/wien_111//x -f FeTe lapw0 lapw1: /home/yinzping/wien_111//x -f FeTe lapw1