********------ 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 7.128806 7.128806 10.434505 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= 2.38 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, 0.26729999999999998] Number of atoms of this type, mult= 2 Symmetry of the atom, isplit= -2 *** Equivalent atoms *** iatnr= -2 pos= [0.75, 0.75, 0.73270000000000002] --------- Information about the current type ------------- aname= Se Znuc= 34.0 Rmt= 2.11 RotLoc= [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] ----------------------------------------------------------- Z= [26.0, 26.0, 34.0, 34.0] 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 FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.045494478913909, 26.102237753773949, 26.20355052029948, 26.20359206541119, 26.157092911742652] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/21970.1.wp10/machines -port 21970 -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 0:15.53elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+168outputs (0major+1135minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=FeSe, indlt=FeSe.dlt?, outdlt=imp.?/Delta.imp, inE=FeSe.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: FeSe.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: FeSe.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= [-27.04295039 -27.09715639 -27.06028681 -27.0602821 -27.10163111] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.2460664512 /home/yinzping/dmft_w2k_full/bin/sgather.py case=FeSe, 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= [26.017171047574589, 26.060278353657768, 26.16303705215136, 26.162522472578289, 26.128391512411071] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.017171047574589, 26.060278353657768, 26.16303705215136, 26.162522472578289, 26.128391512411071] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 0 0 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.017171047574589, 26.060278353657768, 26.16303705215136, 26.162522472578289, 26.128391512411071] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 1 0 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.017171047574589, 26.060278353657768, 26.16303705215136, 26.162522472578289, 26.128391512411071] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 2 0 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.017171047574589, 26.060278353657768, 26.16303705215136, 26.162522472578289, 26.128391512411071] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 3 0 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.017171047574589, 26.060278353657768, 26.16303705215136, 26.162522472578289, 26.128391512411071] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 4 0 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.017171047574589, 26.060278353657768, 26.16303705215136, 26.162522472578289, 26.128391512411071] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 5 0 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.017171047574589, 26.060278353657768, 26.16303705215136, 26.162522472578289, 26.128391512411071] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 6 0 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.017171047574589, 26.060278353657768, 26.16303705215136, 26.162522472578289, 26.128391512411071] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 7 0 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.017171047574589, 26.060278353657768, 26.16303705215136, 26.162522472578289, 26.128391512411071] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 8 0 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.017171047574589, 26.060278353657768, 26.16303705215136, 26.162522472578289, 26.128391512411071] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 9 0 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe 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=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.017171047574589, 26.060278353657768, 26.16303705215136, 26.162522472578289, 26.128391512411071] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/21970.1.wp10/machines -port 21970 -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 0:15.76elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+168outputs (0major+1135minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=FeSe, indlt=FeSe.dlt?, outdlt=imp.?/Delta.imp, inE=FeSe.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: FeSe.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: FeSe.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= [-27.1068476 -27.13512259 -27.11447721 -27.11447268 -27.13890045] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26311530114 /home/yinzping/dmft_w2k_full/bin/sgather.py case=FeSe, 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= [26.079608114277491, 26.129886504886631, 26.229231292277749, 26.229015384983668, 26.188474542659911] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.079608114277491, 26.129886504886631, 26.229231292277749, 26.229015384983668, 26.188474542659911] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 0 1 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.079608114277491, 26.129886504886631, 26.229231292277749, 26.229015384983668, 26.188474542659911] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 1 1 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.079608114277491, 26.129886504886631, 26.229231292277749, 26.229015384983668, 26.188474542659911] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 2 1 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.079608114277491, 26.129886504886631, 26.229231292277749, 26.229015384983668, 26.188474542659911] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 3 1 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.079608114277491, 26.129886504886631, 26.229231292277749, 26.229015384983668, 26.188474542659911] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 4 1 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.079608114277491, 26.129886504886631, 26.229231292277749, 26.229015384983668, 26.188474542659911] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 5 1 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.079608114277491, 26.129886504886631, 26.229231292277749, 26.229015384983668, 26.188474542659911] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 6 1 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.079608114277491, 26.129886504886631, 26.229231292277749, 26.229015384983668, 26.188474542659911] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 7 1 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.079608114277491, 26.129886504886631, 26.229231292277749, 26.229015384983668, 26.188474542659911] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 8 1 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.079608114277491, 26.129886504886631, 26.229231292277749, 26.229015384983668, 26.188474542659911] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 9 1 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe 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=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.079608114277491, 26.129886504886631, 26.229231292277749, 26.229015384983668, 26.188474542659911] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/21970.1.wp10/machines -port 21970 -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 0:15.88elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+168outputs (0major+1136minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=FeSe, indlt=FeSe.dlt?, outdlt=imp.?/Delta.imp, inE=FeSe.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: FeSe.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: FeSe.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= [-27.09193229 -27.14026332 -27.10706643 -27.10706171 -27.14462859] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26203778308 /home/yinzping/dmft_w2k_full/bin/sgather.py case=FeSe, 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= [26.07824902572629, 26.13390870947611, 26.238297353137622, 26.237939049453761, 26.190736112154049] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07824902572629, 26.13390870947611, 26.238297353137622, 26.237939049453761, 26.190736112154049] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 0 2 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07824902572629, 26.13390870947611, 26.238297353137622, 26.237939049453761, 26.190736112154049] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 1 2 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07824902572629, 26.13390870947611, 26.238297353137622, 26.237939049453761, 26.190736112154049] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 2 2 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07824902572629, 26.13390870947611, 26.238297353137622, 26.237939049453761, 26.190736112154049] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 3 2 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07824902572629, 26.13390870947611, 26.238297353137622, 26.237939049453761, 26.190736112154049] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 4 2 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07824902572629, 26.13390870947611, 26.238297353137622, 26.237939049453761, 26.190736112154049] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 5 2 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07824902572629, 26.13390870947611, 26.238297353137622, 26.237939049453761, 26.190736112154049] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 6 2 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07824902572629, 26.13390870947611, 26.238297353137622, 26.237939049453761, 26.190736112154049] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 7 2 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07824902572629, 26.13390870947611, 26.238297353137622, 26.237939049453761, 26.190736112154049] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 8 2 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07824902572629, 26.13390870947611, 26.238297353137622, 26.237939049453761, 26.190736112154049] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 9 2 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe 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=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07824902572629, 26.13390870947611, 26.238297353137622, 26.237939049453761, 26.190736112154049] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/21970.1.wp10/machines -port 21970 -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 0:15.36elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+168outputs (0major+1135minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=FeSe, indlt=FeSe.dlt?, outdlt=imp.?/Delta.imp, inE=FeSe.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: FeSe.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: FeSe.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= [-27.08857426 -27.14057059 -27.10483259 -27.10482788 -27.14460479] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26218322836 /home/yinzping/dmft_w2k_full/bin/sgather.py case=FeSe, 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= [26.084381187637199, 26.14194885265049, 26.24163174820772, 26.241680889742931, 26.193182182341751] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.084381187637199, 26.14194885265049, 26.24163174820772, 26.241680889742931, 26.193182182341751] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 0 3 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.084381187637199, 26.14194885265049, 26.24163174820772, 26.241680889742931, 26.193182182341751] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 1 3 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.084381187637199, 26.14194885265049, 26.24163174820772, 26.241680889742931, 26.193182182341751] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 2 3 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.084381187637199, 26.14194885265049, 26.24163174820772, 26.241680889742931, 26.193182182341751] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 3 3 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.084381187637199, 26.14194885265049, 26.24163174820772, 26.241680889742931, 26.193182182341751] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 4 3 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.084381187637199, 26.14194885265049, 26.24163174820772, 26.241680889742931, 26.193182182341751] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 5 3 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.084381187637199, 26.14194885265049, 26.24163174820772, 26.241680889742931, 26.193182182341751] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 6 3 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.084381187637199, 26.14194885265049, 26.24163174820772, 26.241680889742931, 26.193182182341751] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 7 3 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.084381187637199, 26.14194885265049, 26.24163174820772, 26.241680889742931, 26.193182182341751] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 8 3 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.084381187637199, 26.14194885265049, 26.24163174820772, 26.241680889742931, 26.193182182341751] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 9 3 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe 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=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.084381187637199, 26.14194885265049, 26.24163174820772, 26.241680889742931, 26.193182182341751] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/21970.1.wp10/machines -port 21970 -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 0:14.49elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+176outputs (0major+1136minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=FeSe, indlt=FeSe.dlt?, outdlt=imp.?/Delta.imp, inE=FeSe.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: FeSe.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: FeSe.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= [-27.07439334 -27.12874073 -27.09135388 -27.09134918 -27.13240832] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.2590537932 /home/yinzping/dmft_w2k_full/bin/sgather.py case=FeSe, 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= [26.07588104663288, 26.134348181275431, 26.235290847927331, 26.235407256462391, 26.18639456349899] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07588104663288, 26.134348181275431, 26.235290847927331, 26.235407256462391, 26.18639456349899] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 0 4 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07588104663288, 26.134348181275431, 26.235290847927331, 26.235407256462391, 26.18639456349899] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 1 4 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07588104663288, 26.134348181275431, 26.235290847927331, 26.235407256462391, 26.18639456349899] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 2 4 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07588104663288, 26.134348181275431, 26.235290847927331, 26.235407256462391, 26.18639456349899] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 3 4 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07588104663288, 26.134348181275431, 26.235290847927331, 26.235407256462391, 26.18639456349899] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 4 4 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07588104663288, 26.134348181275431, 26.235290847927331, 26.235407256462391, 26.18639456349899] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 5 4 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07588104663288, 26.134348181275431, 26.235290847927331, 26.235407256462391, 26.18639456349899] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 6 4 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07588104663288, 26.134348181275431, 26.235290847927331, 26.235407256462391, 26.18639456349899] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 7 4 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07588104663288, 26.134348181275431, 26.235290847927331, 26.235407256462391, 26.18639456349899] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 8 4 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07588104663288, 26.134348181275431, 26.235290847927331, 26.235407256462391, 26.18639456349899] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 9 4 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe 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=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07588104663288, 26.134348181275431, 26.235290847927331, 26.235407256462391, 26.18639456349899] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/21970.1.wp10/machines -port 21970 -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 0:15.57elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+168outputs (0major+1135minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=FeSe, indlt=FeSe.dlt?, outdlt=imp.?/Delta.imp, inE=FeSe.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: FeSe.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: FeSe.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= [-27.07121496 -27.12440435 -27.08784092 -27.08783616 -27.12807135] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25737911185 /home/yinzping/dmft_w2k_full/bin/sgather.py case=FeSe, 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= [26.07778611582971, 26.13484331280377, 26.233890530408789, 26.234374900505369, 26.18631199971394] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07778611582971, 26.13484331280377, 26.233890530408789, 26.234374900505369, 26.18631199971394] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 0 5 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07778611582971, 26.13484331280377, 26.233890530408789, 26.234374900505369, 26.18631199971394] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 1 5 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07778611582971, 26.13484331280377, 26.233890530408789, 26.234374900505369, 26.18631199971394] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 2 5 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07778611582971, 26.13484331280377, 26.233890530408789, 26.234374900505369, 26.18631199971394] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 3 5 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07778611582971, 26.13484331280377, 26.233890530408789, 26.234374900505369, 26.18631199971394] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 4 5 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07778611582971, 26.13484331280377, 26.233890530408789, 26.234374900505369, 26.18631199971394] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 5 5 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07778611582971, 26.13484331280377, 26.233890530408789, 26.234374900505369, 26.18631199971394] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 6 5 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07778611582971, 26.13484331280377, 26.233890530408789, 26.234374900505369, 26.18631199971394] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 7 5 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07778611582971, 26.13484331280377, 26.233890530408789, 26.234374900505369, 26.18631199971394] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 8 5 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07778611582971, 26.13484331280377, 26.233890530408789, 26.234374900505369, 26.18631199971394] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 9 5 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe 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=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.07778611582971, 26.13484331280377, 26.233890530408789, 26.234374900505369, 26.18631199971394] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/21970.1.wp10/machines -port 21970 -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 0.05system 0:15.51elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+168outputs (0major+1136minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=FeSe, indlt=FeSe.dlt?, outdlt=imp.?/Delta.imp, inE=FeSe.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: FeSe.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: FeSe.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= [-27.06641747 -27.11724155 -27.08244534 -27.08244058 -27.1209418 ] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.26038046577 /home/yinzping/dmft_w2k_full/bin/sgather.py case=FeSe, 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= [26.074708874231931, 26.134096859299021, 26.231508318838941, 26.23262428326009, 26.18154867183511] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.074708874231931, 26.134096859299021, 26.231508318838941, 26.23262428326009, 26.18154867183511] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 0 6 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.074708874231931, 26.134096859299021, 26.231508318838941, 26.23262428326009, 26.18154867183511] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 1 6 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.074708874231931, 26.134096859299021, 26.231508318838941, 26.23262428326009, 26.18154867183511] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 2 6 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.074708874231931, 26.134096859299021, 26.231508318838941, 26.23262428326009, 26.18154867183511] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 3 6 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.074708874231931, 26.134096859299021, 26.231508318838941, 26.23262428326009, 26.18154867183511] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 4 6 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.074708874231931, 26.134096859299021, 26.231508318838941, 26.23262428326009, 26.18154867183511] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 5 6 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.074708874231931, 26.134096859299021, 26.231508318838941, 26.23262428326009, 26.18154867183511] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 6 6 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.074708874231931, 26.134096859299021, 26.231508318838941, 26.23262428326009, 26.18154867183511] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 7 6 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.074708874231931, 26.134096859299021, 26.231508318838941, 26.23262428326009, 26.18154867183511] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 8 6 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.074708874231931, 26.134096859299021, 26.231508318838941, 26.23262428326009, 26.18154867183511] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 9 6 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe 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=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.074708874231931, 26.134096859299021, 26.231508318838941, 26.23262428326009, 26.18154867183511] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/21970.1.wp10/machines -port 21970 -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 0:15.69elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+168outputs (0major+1136minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=FeSe, indlt=FeSe.dlt?, outdlt=imp.?/Delta.imp, inE=FeSe.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: FeSe.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: FeSe.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= [-27.0601661 -27.11216385 -27.07659102 -27.07658624 -27.11567364] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.2581893813 /home/yinzping/dmft_w2k_full/bin/sgather.py case=FeSe, 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= [26.06654091693196, 26.125590510845111, 26.225597702616021, 26.226737229548849, 26.17688023040661] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.06654091693196, 26.125590510845111, 26.225597702616021, 26.226737229548849, 26.17688023040661] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 0 7 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.06654091693196, 26.125590510845111, 26.225597702616021, 26.226737229548849, 26.17688023040661] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 1 7 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.06654091693196, 26.125590510845111, 26.225597702616021, 26.226737229548849, 26.17688023040661] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 2 7 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.06654091693196, 26.125590510845111, 26.225597702616021, 26.226737229548849, 26.17688023040661] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 3 7 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.06654091693196, 26.125590510845111, 26.225597702616021, 26.226737229548849, 26.17688023040661] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 4 7 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.06654091693196, 26.125590510845111, 26.225597702616021, 26.226737229548849, 26.17688023040661] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 5 7 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.06654091693196, 26.125590510845111, 26.225597702616021, 26.226737229548849, 26.17688023040661] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 6 7 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.06654091693196, 26.125590510845111, 26.225597702616021, 26.226737229548849, 26.17688023040661] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 7 7 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.06654091693196, 26.125590510845111, 26.225597702616021, 26.226737229548849, 26.17688023040661] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 8 7 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.06654091693196, 26.125590510845111, 26.225597702616021, 26.226737229548849, 26.17688023040661] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 9 7 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe 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=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.06654091693196, 26.125590510845111, 26.225597702616021, 26.226737229548849, 26.17688023040661] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/21970.1.wp10/machines -port 21970 -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 0:15.81elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+176outputs (0major+1135minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=FeSe, indlt=FeSe.dlt?, outdlt=imp.?/Delta.imp, inE=FeSe.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: FeSe.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: FeSe.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= [-27.06261981 -27.11710302 -27.07963744 -27.07963274 -27.1210001 ] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25794327189 /home/yinzping/dmft_w2k_full/bin/sgather.py case=FeSe, 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= [26.070684070983901, 26.128201969070659, 26.22627942504322, 26.227236707179841, 26.178221423685649] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.070684070983901, 26.128201969070659, 26.22627942504322, 26.227236707179841, 26.178221423685649] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 0 8 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.070684070983901, 26.128201969070659, 26.22627942504322, 26.227236707179841, 26.178221423685649] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 1 8 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.070684070983901, 26.128201969070659, 26.22627942504322, 26.227236707179841, 26.178221423685649] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 2 8 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.070684070983901, 26.128201969070659, 26.22627942504322, 26.227236707179841, 26.178221423685649] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 3 8 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.070684070983901, 26.128201969070659, 26.22627942504322, 26.227236707179841, 26.178221423685649] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 4 8 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.070684070983901, 26.128201969070659, 26.22627942504322, 26.227236707179841, 26.178221423685649] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 5 8 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.070684070983901, 26.128201969070659, 26.22627942504322, 26.227236707179841, 26.178221423685649] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 6 8 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.070684070983901, 26.128201969070659, 26.22627942504322, 26.227236707179841, 26.178221423685649] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 7 8 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.070684070983901, 26.128201969070659, 26.22627942504322, 26.227236707179841, 26.178221423685649] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 8 8 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.070684070983901, 26.128201969070659, 26.22627942504322, 26.227236707179841, 26.178221423685649] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 9 8 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe 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=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.070684070983901, 26.128201969070659, 26.22627942504322, 26.227236707179841, 26.178221423685649] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/21970.1.wp10/machines -port 21970 -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 0:14.42elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+168outputs (0major+1134minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=FeSe, indlt=FeSe.dlt?, outdlt=imp.?/Delta.imp, inE=FeSe.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: FeSe.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: FeSe.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= [-27.06114345 -27.11359434 -27.07766108 -27.07765632 -27.11754556] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25868182026 /home/yinzping/dmft_w2k_full/bin/sgather.py case=FeSe, 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= [26.06891870259404, 26.126122566896331, 26.226013629889579, 26.226002819624, 26.178106280253619] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.06891870259404, 26.126122566896331, 26.226013629889579, 26.226002819624, 26.178106280253619] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 0 9 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.06891870259404, 26.126122566896331, 26.226013629889579, 26.226002819624, 26.178106280253619] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 1 9 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.06891870259404, 26.126122566896331, 26.226013629889579, 26.226002819624, 26.178106280253619] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 2 9 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.06891870259404, 26.126122566896331, 26.226013629889579, 26.226002819624, 26.178106280253619] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 3 9 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.06891870259404, 26.126122566896331, 26.226013629889579, 26.226002819624, 26.178106280253619] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 4 9 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.06891870259404, 26.126122566896331, 26.226013629889579, 26.226002819624, 26.178106280253619] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 5 9 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.06891870259404, 26.126122566896331, 26.226013629889579, 26.226002819624, 26.178106280253619] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 6 9 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.06891870259404, 26.126122566896331, 26.226013629889579, 26.226002819624, 26.178106280253619] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 7 9 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.06891870259404, 26.126122566896331, 26.226013629889579, 26.226002819624, 26.178106280253619] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 8 9 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.06891870259404, 26.126122566896331, 26.226013629889579, 26.226002819624, 26.178106280253619] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 9 9 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe 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=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.06891870259404, 26.126122566896331, 26.226013629889579, 26.226002819624, 26.178106280253619] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/21970.1.wp10/machines -port 21970 -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 0:14.78elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+168outputs (0major+1135minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=FeSe, indlt=FeSe.dlt?, outdlt=imp.?/Delta.imp, inE=FeSe.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: FeSe.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: FeSe.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= [-27.06008649 -27.11158428 -27.07635494 -27.07635032 -27.11551923] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25838313264 /home/yinzping/dmft_w2k_full/bin/sgather.py case=FeSe, 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= [26.068083546074462, 26.12588504624085, 26.225455210624919, 26.225686037056938, 26.176857111406569] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.068083546074462, 26.12588504624085, 26.225455210624919, 26.225686037056938, 26.176857111406569] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 0 10 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.068083546074462, 26.12588504624085, 26.225455210624919, 26.225686037056938, 26.176857111406569] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 1 10 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.068083546074462, 26.12588504624085, 26.225455210624919, 26.225686037056938, 26.176857111406569] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 2 10 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.068083546074462, 26.12588504624085, 26.225455210624919, 26.225686037056938, 26.176857111406569] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 3 10 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.068083546074462, 26.12588504624085, 26.225455210624919, 26.225686037056938, 26.176857111406569] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 4 10 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.068083546074462, 26.12588504624085, 26.225455210624919, 26.225686037056938, 26.176857111406569] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 5 10 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.068083546074462, 26.12588504624085, 26.225455210624919, 26.225686037056938, 26.176857111406569] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 6 10 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.068083546074462, 26.12588504624085, 26.225455210624919, 26.225686037056938, 26.176857111406569] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 7 10 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.068083546074462, 26.12588504624085, 26.225455210624919, 26.225686037056938, 26.176857111406569] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 8 10 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.068083546074462, 26.12588504624085, 26.225455210624919, 26.225686037056938, 26.176857111406569] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 9 10 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe 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=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.068083546074462, 26.12588504624085, 26.225455210624919, 26.225686037056938, 26.176857111406569] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/21970.1.wp10/machines -port 21970 -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 0:15.04elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+168outputs (0major+1135minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=FeSe, indlt=FeSe.dlt?, outdlt=imp.?/Delta.imp, inE=FeSe.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: FeSe.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: FeSe.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= [-27.05619252 -27.10890934 -27.07291741 -27.07291265 -27.11294552] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25943915578 /home/yinzping/dmft_w2k_full/bin/sgather.py case=FeSe, 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= [26.063668077810011, 26.122448192106649, 26.223665455488689, 26.224450823184959, 26.174472553805991] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.063668077810011, 26.122448192106649, 26.223665455488689, 26.224450823184959, 26.174472553805991] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 0 11 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.063668077810011, 26.122448192106649, 26.223665455488689, 26.224450823184959, 26.174472553805991] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 1 11 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.063668077810011, 26.122448192106649, 26.223665455488689, 26.224450823184959, 26.174472553805991] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 2 11 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.063668077810011, 26.122448192106649, 26.223665455488689, 26.224450823184959, 26.174472553805991] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 3 11 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.063668077810011, 26.122448192106649, 26.223665455488689, 26.224450823184959, 26.174472553805991] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 4 11 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.063668077810011, 26.122448192106649, 26.223665455488689, 26.224450823184959, 26.174472553805991] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 5 11 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.063668077810011, 26.122448192106649, 26.223665455488689, 26.224450823184959, 26.174472553805991] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 6 11 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.063668077810011, 26.122448192106649, 26.223665455488689, 26.224450823184959, 26.174472553805991] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 7 11 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.063668077810011, 26.122448192106649, 26.223665455488689, 26.224450823184959, 26.174472553805991] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 8 11 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.063668077810011, 26.122448192106649, 26.223665455488689, 26.224450823184959, 26.174472553805991] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 9 11 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe 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=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.063668077810011, 26.122448192106649, 26.223665455488689, 26.224450823184959, 26.174472553805991] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/21970.1.wp10/machines -port 21970 -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 0:15.68elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+168outputs (0major+1135minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=FeSe, indlt=FeSe.dlt?, outdlt=imp.?/Delta.imp, inE=FeSe.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: FeSe.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: FeSe.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= [-27.05224918 -27.10706285 -27.06958694 -27.06958215 -27.11110158] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25884916202 /home/yinzping/dmft_w2k_full/bin/sgather.py case=FeSe, 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= [26.063520726362139, 26.12223777001898, 26.220497550554509, 26.220785697429779, 26.171035810105341] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.063520726362139, 26.12223777001898, 26.220497550554509, 26.220785697429779, 26.171035810105341] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 0 12 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.063520726362139, 26.12223777001898, 26.220497550554509, 26.220785697429779, 26.171035810105341] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 1 12 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.063520726362139, 26.12223777001898, 26.220497550554509, 26.220785697429779, 26.171035810105341] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 2 12 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.063520726362139, 26.12223777001898, 26.220497550554509, 26.220785697429779, 26.171035810105341] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 3 12 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.063520726362139, 26.12223777001898, 26.220497550554509, 26.220785697429779, 26.171035810105341] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 4 12 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.063520726362139, 26.12223777001898, 26.220497550554509, 26.220785697429779, 26.171035810105341] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 5 12 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.063520726362139, 26.12223777001898, 26.220497550554509, 26.220785697429779, 26.171035810105341] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 6 12 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.063520726362139, 26.12223777001898, 26.220497550554509, 26.220785697429779, 26.171035810105341] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 7 12 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.063520726362139, 26.12223777001898, 26.220497550554509, 26.220785697429779, 26.171035810105341] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 8 12 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.063520726362139, 26.12223777001898, 26.220497550554509, 26.220785697429779, 26.171035810105341] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 9 12 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe 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=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.063520726362139, 26.12223777001898, 26.220497550554509, 26.220785697429779, 26.171035810105341] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/21970.1.wp10/machines -port 21970 -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 0.04system 0:16.03elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+176outputs (0major+1135minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=FeSe, indlt=FeSe.dlt?, outdlt=imp.?/Delta.imp, inE=FeSe.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: FeSe.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: FeSe.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= [-27.04771321 -27.10391581 -27.06558857 -27.06558386 -27.1079037 ] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25477656286 /home/yinzping/dmft_w2k_full/bin/sgather.py case=FeSe, 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= [26.057111684564191, 26.114603080242428, 26.215711575368442, 26.21616913631707, 26.16741109462221] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.057111684564191, 26.114603080242428, 26.215711575368442, 26.21616913631707, 26.16741109462221] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 0 13 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.057111684564191, 26.114603080242428, 26.215711575368442, 26.21616913631707, 26.16741109462221] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 1 13 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.057111684564191, 26.114603080242428, 26.215711575368442, 26.21616913631707, 26.16741109462221] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 2 13 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.057111684564191, 26.114603080242428, 26.215711575368442, 26.21616913631707, 26.16741109462221] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 3 13 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.057111684564191, 26.114603080242428, 26.215711575368442, 26.21616913631707, 26.16741109462221] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 4 13 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.057111684564191, 26.114603080242428, 26.215711575368442, 26.21616913631707, 26.16741109462221] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 5 13 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.057111684564191, 26.114603080242428, 26.215711575368442, 26.21616913631707, 26.16741109462221] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 6 13 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.057111684564191, 26.114603080242428, 26.215711575368442, 26.21616913631707, 26.16741109462221] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 7 13 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.057111684564191, 26.114603080242428, 26.215711575368442, 26.21616913631707, 26.16741109462221] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 8 13 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.057111684564191, 26.114603080242428, 26.215711575368442, 26.21616913631707, 26.16741109462221] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 9 13 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe 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=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.057111684564191, 26.114603080242428, 26.215711575368442, 26.21616913631707, 26.16741109462221] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/21970.1.wp10/machines -port 21970 -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 0:15.46elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+168outputs (0major+1135minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=FeSe, indlt=FeSe.dlt?, outdlt=imp.?/Delta.imp, inE=FeSe.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: FeSe.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: FeSe.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= [-27.04839339 -27.1004979 -27.06493754 -27.06493282 -27.10465107] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25697635313 /home/yinzping/dmft_w2k_full/bin/sgather.py case=FeSe, 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= [26.057759531241821, 26.114968082469641, 26.215494262895081, 26.215834485368049, 26.16762031266942] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.057759531241821, 26.114968082469641, 26.215494262895081, 26.215834485368049, 26.16762031266942] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 0 14 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.057759531241821, 26.114968082469641, 26.215494262895081, 26.215834485368049, 26.16762031266942] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 1 14 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.057759531241821, 26.114968082469641, 26.215494262895081, 26.215834485368049, 26.16762031266942] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 2 14 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.057759531241821, 26.114968082469641, 26.215494262895081, 26.215834485368049, 26.16762031266942] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 3 14 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.057759531241821, 26.114968082469641, 26.215494262895081, 26.215834485368049, 26.16762031266942] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 4 14 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.057759531241821, 26.114968082469641, 26.215494262895081, 26.215834485368049, 26.16762031266942] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 5 14 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.057759531241821, 26.114968082469641, 26.215494262895081, 26.215834485368049, 26.16762031266942] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 6 14 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe 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=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.057759531241821, 26.114968082469641, 26.215494262895081, 26.215834485368049, 26.16762031266942] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/21970.1.wp10/machines -port 21970 -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 0:14.58elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+168outputs (0major+1135minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=FeSe, indlt=FeSe.dlt?, outdlt=imp.?/Delta.imp, inE=FeSe.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: FeSe.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: FeSe.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= [-27.04688618 -27.10176538 -27.06428236 -27.06427765 -27.10579062] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25314209301 /home/yinzping/dmft_w2k_full/bin/sgather.py case=FeSe, 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= [26.057980716903131, 26.116192367387399, 26.213810728386939, 26.21425926955952, 26.164558726846291] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.057980716903131, 26.116192367387399, 26.213810728386939, 26.21425926955952, 26.164558726846291] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 0 15 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.057980716903131, 26.116192367387399, 26.213810728386939, 26.21425926955952, 26.164558726846291] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 1 15 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.057980716903131, 26.116192367387399, 26.213810728386939, 26.21425926955952, 26.164558726846291] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 2 15 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.057980716903131, 26.116192367387399, 26.213810728386939, 26.21425926955952, 26.164558726846291] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 3 15 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.057980716903131, 26.116192367387399, 26.213810728386939, 26.21425926955952, 26.164558726846291] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 4 15 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.057980716903131, 26.116192367387399, 26.213810728386939, 26.21425926955952, 26.164558726846291] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 5 15 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.057980716903131, 26.116192367387399, 26.213810728386939, 26.21425926955952, 26.164558726846291] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 6 15 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.057980716903131, 26.116192367387399, 26.213810728386939, 26.21425926955952, 26.164558726846291] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 7 15 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.057980716903131, 26.116192367387399, 26.213810728386939, 26.21425926955952, 26.164558726846291] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 8 15 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.057980716903131, 26.116192367387399, 26.213810728386939, 26.21425926955952, 26.164558726846291] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 9 15 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe 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=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.057980716903131, 26.116192367387399, 26.213810728386939, 26.21425926955952, 26.164558726846291] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/21970.1.wp10/machines -port 21970 -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 0:14.57elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+168outputs (0major+1135minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=FeSe, indlt=FeSe.dlt?, outdlt=imp.?/Delta.imp, inE=FeSe.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: FeSe.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: FeSe.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= [-27.04725316 -27.09829264 -27.06357283 -27.06356812 -27.10232535] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25652860788 /home/yinzping/dmft_w2k_full/bin/sgather.py case=FeSe, 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= [26.05628725628516, 26.111872872692889, 26.211954106998519, 26.21322431789741, 26.166650321591678] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05628725628516, 26.111872872692889, 26.211954106998519, 26.21322431789741, 26.166650321591678] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 0 16 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05628725628516, 26.111872872692889, 26.211954106998519, 26.21322431789741, 26.166650321591678] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 1 16 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05628725628516, 26.111872872692889, 26.211954106998519, 26.21322431789741, 26.166650321591678] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 2 16 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05628725628516, 26.111872872692889, 26.211954106998519, 26.21322431789741, 26.166650321591678] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 3 16 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05628725628516, 26.111872872692889, 26.211954106998519, 26.21322431789741, 26.166650321591678] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 4 16 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05628725628516, 26.111872872692889, 26.211954106998519, 26.21322431789741, 26.166650321591678] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 5 16 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05628725628516, 26.111872872692889, 26.211954106998519, 26.21322431789741, 26.166650321591678] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 6 16 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05628725628516, 26.111872872692889, 26.211954106998519, 26.21322431789741, 26.166650321591678] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 7 16 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05628725628516, 26.111872872692889, 26.211954106998519, 26.21322431789741, 26.166650321591678] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 8 16 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05628725628516, 26.111872872692889, 26.211954106998519, 26.21322431789741, 26.166650321591678] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 9 16 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe 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=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05628725628516, 26.111872872692889, 26.211954106998519, 26.21322431789741, 26.166650321591678] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/21970.1.wp10/machines -port 21970 -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 0:15.45elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+168outputs (0major+1136minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=FeSe, indlt=FeSe.dlt?, outdlt=imp.?/Delta.imp, inE=FeSe.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: FeSe.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: FeSe.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= [-27.04863591 -27.10170307 -27.06546246 -27.06545769 -27.10607429] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25569417148 /home/yinzping/dmft_w2k_full/bin/sgather.py case=FeSe, 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= [26.058047679685899, 26.115677669476099, 26.214306292841151, 26.214190781475448, 26.165327303669439] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.058047679685899, 26.115677669476099, 26.214306292841151, 26.214190781475448, 26.165327303669439] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 0 17 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.058047679685899, 26.115677669476099, 26.214306292841151, 26.214190781475448, 26.165327303669439] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 1 17 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.058047679685899, 26.115677669476099, 26.214306292841151, 26.214190781475448, 26.165327303669439] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 2 17 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.058047679685899, 26.115677669476099, 26.214306292841151, 26.214190781475448, 26.165327303669439] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 3 17 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.058047679685899, 26.115677669476099, 26.214306292841151, 26.214190781475448, 26.165327303669439] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 4 17 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.058047679685899, 26.115677669476099, 26.214306292841151, 26.214190781475448, 26.165327303669439] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 5 17 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.058047679685899, 26.115677669476099, 26.214306292841151, 26.214190781475448, 26.165327303669439] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 6 17 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.058047679685899, 26.115677669476099, 26.214306292841151, 26.214190781475448, 26.165327303669439] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 7 17 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.058047679685899, 26.115677669476099, 26.214306292841151, 26.214190781475448, 26.165327303669439] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 8 17 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.058047679685899, 26.115677669476099, 26.214306292841151, 26.214190781475448, 26.165327303669439] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 9 17 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe 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=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.058047679685899, 26.115677669476099, 26.214306292841151, 26.214190781475448, 26.165327303669439] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/21970.1.wp10/machines -port 21970 -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 0:15.38elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+176outputs (0major+1135minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=FeSe, indlt=FeSe.dlt?, outdlt=imp.?/Delta.imp, inE=FeSe.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: FeSe.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: FeSe.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= [-27.05296711 -27.09994477 -27.06815141 -27.06814681 -27.10367917] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25520555764 /home/yinzping/dmft_w2k_full/bin/sgather.py case=FeSe, 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= [26.060784076032519, 26.118193209115869, 26.218071908461699, 26.218045402698209, 26.16954953639673] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.060784076032519, 26.118193209115869, 26.218071908461699, 26.218045402698209, 26.16954953639673] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 0 18 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.060784076032519, 26.118193209115869, 26.218071908461699, 26.218045402698209, 26.16954953639673] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 1 18 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.060784076032519, 26.118193209115869, 26.218071908461699, 26.218045402698209, 26.16954953639673] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 2 18 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.060784076032519, 26.118193209115869, 26.218071908461699, 26.218045402698209, 26.16954953639673] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 3 18 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.060784076032519, 26.118193209115869, 26.218071908461699, 26.218045402698209, 26.16954953639673] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 4 18 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.060784076032519, 26.118193209115869, 26.218071908461699, 26.218045402698209, 26.16954953639673] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 5 18 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.060784076032519, 26.118193209115869, 26.218071908461699, 26.218045402698209, 26.16954953639673] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 6 18 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.060784076032519, 26.118193209115869, 26.218071908461699, 26.218045402698209, 26.16954953639673] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 7 18 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.060784076032519, 26.118193209115869, 26.218071908461699, 26.218045402698209, 26.16954953639673] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 8 18 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.060784076032519, 26.118193209115869, 26.218071908461699, 26.218045402698209, 26.16954953639673] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 9 18 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe 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=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.060784076032519, 26.118193209115869, 26.218071908461699, 26.218045402698209, 26.16954953639673] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/21970.1.wp10/machines -port 21970 -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 0:14.60elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+168outputs (0major+1135minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=FeSe, indlt=FeSe.dlt?, outdlt=imp.?/Delta.imp, inE=FeSe.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: FeSe.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: FeSe.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= [-27.05198326 -27.10726216 -27.06921079 -27.06920608 -27.11121349] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25531379737 /home/yinzping/dmft_w2k_full/bin/sgather.py case=FeSe, 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= [26.062000206578912, 26.11705054671685, 26.215442048107651, 26.2165267443992, 26.170301142957442] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.062000206578912, 26.11705054671685, 26.215442048107651, 26.2165267443992, 26.170301142957442] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 0 19 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.062000206578912, 26.11705054671685, 26.215442048107651, 26.2165267443992, 26.170301142957442] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 1 19 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.062000206578912, 26.11705054671685, 26.215442048107651, 26.2165267443992, 26.170301142957442] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 2 19 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.062000206578912, 26.11705054671685, 26.215442048107651, 26.2165267443992, 26.170301142957442] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 3 19 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.062000206578912, 26.11705054671685, 26.215442048107651, 26.2165267443992, 26.170301142957442] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 4 19 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.062000206578912, 26.11705054671685, 26.215442048107651, 26.2165267443992, 26.170301142957442] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 5 19 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.062000206578912, 26.11705054671685, 26.215442048107651, 26.2165267443992, 26.170301142957442] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 6 19 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.062000206578912, 26.11705054671685, 26.215442048107651, 26.2165267443992, 26.170301142957442] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 7 19 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.062000206578912, 26.11705054671685, 26.215442048107651, 26.2165267443992, 26.170301142957442] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 8 19 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.062000206578912, 26.11705054671685, 26.215442048107651, 26.2165267443992, 26.170301142957442] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 9 19 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe 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=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.062000206578912, 26.11705054671685, 26.215442048107651, 26.2165267443992, 26.170301142957442] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/21970.1.wp10/machines -port 21970 -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 0:15.55elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+168outputs (0major+1135minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=FeSe, indlt=FeSe.dlt?, outdlt=imp.?/Delta.imp, inE=FeSe.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: FeSe.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: FeSe.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= [-27.05163803 -27.10573304 -27.06869665 -27.06869188 -27.10996733] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25523500951 /home/yinzping/dmft_w2k_full/bin/sgather.py case=FeSe, 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= [26.062112436568729, 26.120004725352459, 26.21838394821566, 26.218760070650209, 26.169797541475699] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.062112436568729, 26.120004725352459, 26.21838394821566, 26.218760070650209, 26.169797541475699] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 0 20 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.062112436568729, 26.120004725352459, 26.21838394821566, 26.218760070650209, 26.169797541475699] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 1 20 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.062112436568729, 26.120004725352459, 26.21838394821566, 26.218760070650209, 26.169797541475699] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 2 20 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.062112436568729, 26.120004725352459, 26.21838394821566, 26.218760070650209, 26.169797541475699] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 3 20 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.062112436568729, 26.120004725352459, 26.21838394821566, 26.218760070650209, 26.169797541475699] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 4 20 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.062112436568729, 26.120004725352459, 26.21838394821566, 26.218760070650209, 26.169797541475699] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 5 20 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.062112436568729, 26.120004725352459, 26.21838394821566, 26.218760070650209, 26.169797541475699] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 6 20 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.062112436568729, 26.120004725352459, 26.21838394821566, 26.218760070650209, 26.169797541475699] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 7 20 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.062112436568729, 26.120004725352459, 26.21838394821566, 26.218760070650209, 26.169797541475699] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 8 20 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.062112436568729, 26.120004725352459, 26.21838394821566, 26.218760070650209, 26.169797541475699] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 9 20 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe 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=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.062112436568729, 26.120004725352459, 26.21838394821566, 26.218760070650209, 26.169797541475699] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/21970.1.wp10/machines -port 21970 -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 0:15.48elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+168outputs (0major+1135minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=FeSe, indlt=FeSe.dlt?, outdlt=imp.?/Delta.imp, inE=FeSe.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: FeSe.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: FeSe.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= [-27.05132323 -27.10304321 -27.06776409 -27.06775936 -27.10690216] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25684541796 /home/yinzping/dmft_w2k_full/bin/sgather.py case=FeSe, 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= [26.06055757999496, 26.118843324817451, 26.218360710214011, 26.218612028253791, 26.169223086654419] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.06055757999496, 26.118843324817451, 26.218360710214011, 26.218612028253791, 26.169223086654419] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 0 21 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.06055757999496, 26.118843324817451, 26.218360710214011, 26.218612028253791, 26.169223086654419] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 1 21 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.06055757999496, 26.118843324817451, 26.218360710214011, 26.218612028253791, 26.169223086654419] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 2 21 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.06055757999496, 26.118843324817451, 26.218360710214011, 26.218612028253791, 26.169223086654419] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 3 21 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.06055757999496, 26.118843324817451, 26.218360710214011, 26.218612028253791, 26.169223086654419] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 4 21 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.06055757999496, 26.118843324817451, 26.218360710214011, 26.218612028253791, 26.169223086654419] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 5 21 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.06055757999496, 26.118843324817451, 26.218360710214011, 26.218612028253791, 26.169223086654419] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 6 21 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.06055757999496, 26.118843324817451, 26.218360710214011, 26.218612028253791, 26.169223086654419] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 7 21 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.06055757999496, 26.118843324817451, 26.218360710214011, 26.218612028253791, 26.169223086654419] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 8 21 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.06055757999496, 26.118843324817451, 26.218360710214011, 26.218612028253791, 26.169223086654419] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 9 21 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe 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=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.06055757999496, 26.118843324817451, 26.218360710214011, 26.218612028253791, 26.169223086654419] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/21970.1.wp10/machines -port 21970 -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 0:14.95elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+176outputs (0major+1136minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=FeSe, indlt=FeSe.dlt?, outdlt=imp.?/Delta.imp, inE=FeSe.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: FeSe.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: FeSe.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= [-27.04628464 -27.10276392 -27.06398056 -27.06397585 -27.10694673] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25062919641 /home/yinzping/dmft_w2k_full/bin/sgather.py case=FeSe, 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= [26.058174537670851, 26.116645998940591, 26.215340488270861, 26.214965794151411, 26.165901655663461] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.058174537670851, 26.116645998940591, 26.215340488270861, 26.214965794151411, 26.165901655663461] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 0 22 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.058174537670851, 26.116645998940591, 26.215340488270861, 26.214965794151411, 26.165901655663461] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 1 22 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.058174537670851, 26.116645998940591, 26.215340488270861, 26.214965794151411, 26.165901655663461] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 2 22 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.058174537670851, 26.116645998940591, 26.215340488270861, 26.214965794151411, 26.165901655663461] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 3 22 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.058174537670851, 26.116645998940591, 26.215340488270861, 26.214965794151411, 26.165901655663461] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 4 22 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.058174537670851, 26.116645998940591, 26.215340488270861, 26.214965794151411, 26.165901655663461] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 5 22 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.058174537670851, 26.116645998940591, 26.215340488270861, 26.214965794151411, 26.165901655663461] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 6 22 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.058174537670851, 26.116645998940591, 26.215340488270861, 26.214965794151411, 26.165901655663461] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 7 22 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.058174537670851, 26.116645998940591, 26.215340488270861, 26.214965794151411, 26.165901655663461] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 8 22 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.058174537670851, 26.116645998940591, 26.215340488270861, 26.214965794151411, 26.165901655663461] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 9 22 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe 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=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.058174537670851, 26.116645998940591, 26.215340488270861, 26.214965794151411, 26.165901655663461] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/21970.1.wp10/machines -port 21970 -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 0:15.21elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+168outputs (0major+1135minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=FeSe, indlt=FeSe.dlt?, outdlt=imp.?/Delta.imp, inE=FeSe.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: FeSe.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: FeSe.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= [-27.04816154 -27.09971523 -27.06458585 -27.06458119 -27.10369752] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25357817963 /home/yinzping/dmft_w2k_full/bin/sgather.py case=FeSe, 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= [26.05858092544835, 26.11576637863897, 26.21612656980237, 26.216014409048469, 26.16827546380047] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05858092544835, 26.11576637863897, 26.21612656980237, 26.216014409048469, 26.16827546380047] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 0 23 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05858092544835, 26.11576637863897, 26.21612656980237, 26.216014409048469, 26.16827546380047] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 1 23 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05858092544835, 26.11576637863897, 26.21612656980237, 26.216014409048469, 26.16827546380047] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 2 23 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05858092544835, 26.11576637863897, 26.21612656980237, 26.216014409048469, 26.16827546380047] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 3 23 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05858092544835, 26.11576637863897, 26.21612656980237, 26.216014409048469, 26.16827546380047] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 4 23 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05858092544835, 26.11576637863897, 26.21612656980237, 26.216014409048469, 26.16827546380047] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 5 23 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05858092544835, 26.11576637863897, 26.21612656980237, 26.216014409048469, 26.16827546380047] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 6 23 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05858092544835, 26.11576637863897, 26.21612656980237, 26.216014409048469, 26.16827546380047] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 7 23 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05858092544835, 26.11576637863897, 26.21612656980237, 26.216014409048469, 26.16827546380047] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 8 23 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05858092544835, 26.11576637863897, 26.21612656980237, 26.216014409048469, 26.16827546380047] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 9 23 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe 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=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05858092544835, 26.11576637863897, 26.21612656980237, 26.216014409048469, 26.16827546380047] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/21970.1.wp10/machines -port 21970 -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 0:15.27elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+168outputs (0major+1135minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=FeSe, indlt=FeSe.dlt?, outdlt=imp.?/Delta.imp, inE=FeSe.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: FeSe.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: FeSe.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= [-27.04785378 -27.10265704 -27.06506128 -27.06505659 -27.10698651] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25509559936 /home/yinzping/dmft_w2k_full/bin/sgather.py case=FeSe, 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= [26.057145559946179, 26.114929957020021, 26.213172216659501, 26.21444809731274, 26.164972212541549] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.057145559946179, 26.114929957020021, 26.213172216659501, 26.21444809731274, 26.164972212541549] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 0 24 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.057145559946179, 26.114929957020021, 26.213172216659501, 26.21444809731274, 26.164972212541549] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 1 24 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.057145559946179, 26.114929957020021, 26.213172216659501, 26.21444809731274, 26.164972212541549] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 2 24 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.057145559946179, 26.114929957020021, 26.213172216659501, 26.21444809731274, 26.164972212541549] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 3 24 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.057145559946179, 26.114929957020021, 26.213172216659501, 26.21444809731274, 26.164972212541549] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 4 24 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.057145559946179, 26.114929957020021, 26.213172216659501, 26.21444809731274, 26.164972212541549] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 5 24 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.057145559946179, 26.114929957020021, 26.213172216659501, 26.21444809731274, 26.164972212541549] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 6 24 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.057145559946179, 26.114929957020021, 26.213172216659501, 26.21444809731274, 26.164972212541549] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 7 24 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.057145559946179, 26.114929957020021, 26.213172216659501, 26.21444809731274, 26.164972212541549] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 8 24 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.057145559946179, 26.114929957020021, 26.213172216659501, 26.21444809731274, 26.164972212541549] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 9 24 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe 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=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.057145559946179, 26.114929957020021, 26.213172216659501, 26.21444809731274, 26.164972212541549] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/21970.1.wp10/machines -port 21970 -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 0:15.81elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+168outputs (0major+1135minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=FeSe, indlt=FeSe.dlt?, outdlt=imp.?/Delta.imp, inE=FeSe.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: FeSe.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: FeSe.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= [-27.05413425 -27.10309414 -27.06988767 -27.06988289 -27.10698223] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.2595300773 /home/yinzping/dmft_w2k_full/bin/sgather.py case=FeSe, 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= [26.059492714160701, 26.117540246555912, 26.21866829825262, 26.219297304816649, 26.17024823653944] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.059492714160701, 26.117540246555912, 26.21866829825262, 26.219297304816649, 26.17024823653944] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 0 25 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.059492714160701, 26.117540246555912, 26.21866829825262, 26.219297304816649, 26.17024823653944] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 1 25 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.059492714160701, 26.117540246555912, 26.21866829825262, 26.219297304816649, 26.17024823653944] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 2 25 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.059492714160701, 26.117540246555912, 26.21866829825262, 26.219297304816649, 26.17024823653944] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 3 25 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.059492714160701, 26.117540246555912, 26.21866829825262, 26.219297304816649, 26.17024823653944] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 4 25 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.059492714160701, 26.117540246555912, 26.21866829825262, 26.219297304816649, 26.17024823653944] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 5 25 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.059492714160701, 26.117540246555912, 26.21866829825262, 26.219297304816649, 26.17024823653944] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 6 25 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.059492714160701, 26.117540246555912, 26.21866829825262, 26.219297304816649, 26.17024823653944] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 7 25 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.059492714160701, 26.117540246555912, 26.21866829825262, 26.219297304816649, 26.17024823653944] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 8 25 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.059492714160701, 26.117540246555912, 26.21866829825262, 26.219297304816649, 26.17024823653944] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 9 25 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe 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=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.059492714160701, 26.117540246555912, 26.21866829825262, 26.219297304816649, 26.17024823653944] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/21970.1.wp10/machines -port 21970 -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 0:15.29elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+168outputs (0major+1136minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=FeSe, indlt=FeSe.dlt?, outdlt=imp.?/Delta.imp, inE=FeSe.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: FeSe.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: FeSe.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= [-27.05639538 -27.10831743 -27.07286255 -27.07285779 -27.11233628] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25624114465 /home/yinzping/dmft_w2k_full/bin/sgather.py case=FeSe, 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= [26.06435228338389, 26.122067484276609, 26.220870274708641, 26.220102080718291, 26.171451617058249] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.06435228338389, 26.122067484276609, 26.220870274708641, 26.220102080718291, 26.171451617058249] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 0 26 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.06435228338389, 26.122067484276609, 26.220870274708641, 26.220102080718291, 26.171451617058249] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 1 26 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.06435228338389, 26.122067484276609, 26.220870274708641, 26.220102080718291, 26.171451617058249] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 2 26 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.06435228338389, 26.122067484276609, 26.220870274708641, 26.220102080718291, 26.171451617058249] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 3 26 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.06435228338389, 26.122067484276609, 26.220870274708641, 26.220102080718291, 26.171451617058249] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 4 26 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.06435228338389, 26.122067484276609, 26.220870274708641, 26.220102080718291, 26.171451617058249] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 5 26 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.06435228338389, 26.122067484276609, 26.220870274708641, 26.220102080718291, 26.171451617058249] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 6 26 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.06435228338389, 26.122067484276609, 26.220870274708641, 26.220102080718291, 26.171451617058249] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 7 26 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.06435228338389, 26.122067484276609, 26.220870274708641, 26.220102080718291, 26.171451617058249] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 8 26 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.06435228338389, 26.122067484276609, 26.220870274708641, 26.220102080718291, 26.171451617058249] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 9 26 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe 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=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.06435228338389, 26.122067484276609, 26.220870274708641, 26.220102080718291, 26.171451617058249] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/21970.1.wp10/machines -port 21970 -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 0:15.41elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+176outputs (0major+1135minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=FeSe, indlt=FeSe.dlt?, outdlt=imp.?/Delta.imp, inE=FeSe.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: FeSe.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: FeSe.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= [-27.05308026 -27.10511479 -27.0695722 -27.06956754 -27.10912718] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25513837553 /home/yinzping/dmft_w2k_full/bin/sgather.py case=FeSe, 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= [26.062249123055821, 26.1200613527953, 26.21919090931608, 26.218992805982062, 26.170378132819788] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.062249123055821, 26.1200613527953, 26.21919090931608, 26.218992805982062, 26.170378132819788] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 0 27 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.062249123055821, 26.1200613527953, 26.21919090931608, 26.218992805982062, 26.170378132819788] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 1 27 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.062249123055821, 26.1200613527953, 26.21919090931608, 26.218992805982062, 26.170378132819788] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 2 27 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.062249123055821, 26.1200613527953, 26.21919090931608, 26.218992805982062, 26.170378132819788] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 3 27 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.062249123055821, 26.1200613527953, 26.21919090931608, 26.218992805982062, 26.170378132819788] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 4 27 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.062249123055821, 26.1200613527953, 26.21919090931608, 26.218992805982062, 26.170378132819788] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 5 27 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.062249123055821, 26.1200613527953, 26.21919090931608, 26.218992805982062, 26.170378132819788] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 6 27 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.062249123055821, 26.1200613527953, 26.21919090931608, 26.218992805982062, 26.170378132819788] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 7 27 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.062249123055821, 26.1200613527953, 26.21919090931608, 26.218992805982062, 26.170378132819788] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 8 27 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.062249123055821, 26.1200613527953, 26.21919090931608, 26.218992805982062, 26.170378132819788] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 9 27 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe 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=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.062249123055821, 26.1200613527953, 26.21919090931608, 26.218992805982062, 26.170378132819788] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/21970.1.wp10/machines -port 21970 -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 0:15.02elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+168outputs (0major+1135minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=FeSe, indlt=FeSe.dlt?, outdlt=imp.?/Delta.imp, inE=FeSe.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: FeSe.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: FeSe.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= [-27.04991715 -27.10109854 -27.06619001 -27.06618532 -27.10522899] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25584660794 /home/yinzping/dmft_w2k_full/bin/sgather.py case=FeSe, 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= [26.061922083473171, 26.11885047447085, 26.21733738087741, 26.217735053243761, 26.169483495069478] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.061922083473171, 26.11885047447085, 26.21733738087741, 26.217735053243761, 26.169483495069478] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 0 28 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.061922083473171, 26.11885047447085, 26.21733738087741, 26.217735053243761, 26.169483495069478] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 1 28 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.061922083473171, 26.11885047447085, 26.21733738087741, 26.217735053243761, 26.169483495069478] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 2 28 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.061922083473171, 26.11885047447085, 26.21733738087741, 26.217735053243761, 26.169483495069478] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 3 28 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.061922083473171, 26.11885047447085, 26.21733738087741, 26.217735053243761, 26.169483495069478] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 4 28 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.061922083473171, 26.11885047447085, 26.21733738087741, 26.217735053243761, 26.169483495069478] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 5 28 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.061922083473171, 26.11885047447085, 26.21733738087741, 26.217735053243761, 26.169483495069478] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 6 28 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.061922083473171, 26.11885047447085, 26.21733738087741, 26.217735053243761, 26.169483495069478] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 7 28 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.061922083473171, 26.11885047447085, 26.21733738087741, 26.217735053243761, 26.169483495069478] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 8 28 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.061922083473171, 26.11885047447085, 26.21733738087741, 26.217735053243761, 26.169483495069478] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 9 28 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe 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=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.061922083473171, 26.11885047447085, 26.21733738087741, 26.217735053243761, 26.169483495069478] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/21970.1.wp10/machines -port 21970 -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 0:15.84elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+168outputs (0major+1135minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=FeSe, indlt=FeSe.dlt?, outdlt=imp.?/Delta.imp, inE=FeSe.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: FeSe.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: FeSe.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= [-27.0469575 -27.09939654 -27.06363246 -27.06362775 -27.10346893] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25478107368 /home/yinzping/dmft_w2k_full/bin/sgather.py case=FeSe, 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= [26.05502590566487, 26.114611847221202, 26.215768355570841, 26.2155571092675, 26.165734178136951] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05502590566487, 26.114611847221202, 26.215768355570841, 26.2155571092675, 26.165734178136951] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 0 29 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05502590566487, 26.114611847221202, 26.215768355570841, 26.2155571092675, 26.165734178136951] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 1 29 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05502590566487, 26.114611847221202, 26.215768355570841, 26.2155571092675, 26.165734178136951] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 2 29 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05502590566487, 26.114611847221202, 26.215768355570841, 26.2155571092675, 26.165734178136951] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 3 29 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05502590566487, 26.114611847221202, 26.215768355570841, 26.2155571092675, 26.165734178136951] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 4 29 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05502590566487, 26.114611847221202, 26.215768355570841, 26.2155571092675, 26.165734178136951] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 5 29 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05502590566487, 26.114611847221202, 26.215768355570841, 26.2155571092675, 26.165734178136951] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 6 29 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05502590566487, 26.114611847221202, 26.215768355570841, 26.2155571092675, 26.165734178136951] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 7 29 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05502590566487, 26.114611847221202, 26.215768355570841, 26.2155571092675, 26.165734178136951] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 8 29 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05502590566487, 26.114611847221202, 26.215768355570841, 26.2155571092675, 26.165734178136951] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 9 29 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe 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=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05502590566487, 26.114611847221202, 26.215768355570841, 26.2155571092675, 26.165734178136951] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/21970.1.wp10/machines -port 21970 -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 0:21.13elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+168outputs (0major+1136minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=FeSe, indlt=FeSe.dlt?, outdlt=imp.?/Delta.imp, inE=FeSe.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: FeSe.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: FeSe.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= [-27.04243543 -27.09627114 -27.0598232 -27.05981854 -27.10059542] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.24889868619 /home/yinzping/dmft_w2k_full/bin/sgather.py case=FeSe, 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= [26.05375703179207, 26.112309994918022, 26.21269171331689, 26.212711498055381, 26.1630150616595] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05375703179207, 26.112309994918022, 26.21269171331689, 26.212711498055381, 26.1630150616595] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 0 30 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05375703179207, 26.112309994918022, 26.21269171331689, 26.212711498055381, 26.1630150616595] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 1 30 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05375703179207, 26.112309994918022, 26.21269171331689, 26.212711498055381, 26.1630150616595] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 2 30 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05375703179207, 26.112309994918022, 26.21269171331689, 26.212711498055381, 26.1630150616595] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 3 30 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05375703179207, 26.112309994918022, 26.21269171331689, 26.212711498055381, 26.1630150616595] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 4 30 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05375703179207, 26.112309994918022, 26.21269171331689, 26.212711498055381, 26.1630150616595] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 5 30 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05375703179207, 26.112309994918022, 26.21269171331689, 26.212711498055381, 26.1630150616595] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 6 30 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05375703179207, 26.112309994918022, 26.21269171331689, 26.212711498055381, 26.1630150616595] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 7 30 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05375703179207, 26.112309994918022, 26.21269171331689, 26.212711498055381, 26.1630150616595] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 8 30 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05375703179207, 26.112309994918022, 26.21269171331689, 26.212711498055381, 26.1630150616595] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 9 30 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe 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=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05375703179207, 26.112309994918022, 26.21269171331689, 26.212711498055381, 26.1630150616595] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/21970.1.wp10/machines -port 21970 -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 0:15.31elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+168outputs (0major+1135minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=FeSe, indlt=FeSe.dlt?, outdlt=imp.?/Delta.imp, inE=FeSe.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: FeSe.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: FeSe.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= [-27.04856108 -27.10135279 -27.06518635 -27.06518167 -27.10528694] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.2555273327 /home/yinzping/dmft_w2k_full/bin/sgather.py case=FeSe, 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= [26.058206511609729, 26.11539740005912, 26.214787476384029, 26.215119919274539, 26.166778740629589] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.058206511609729, 26.11539740005912, 26.214787476384029, 26.215119919274539, 26.166778740629589] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 0 31 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.058206511609729, 26.11539740005912, 26.214787476384029, 26.215119919274539, 26.166778740629589] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 1 31 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.058206511609729, 26.11539740005912, 26.214787476384029, 26.215119919274539, 26.166778740629589] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 2 31 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.058206511609729, 26.11539740005912, 26.214787476384029, 26.215119919274539, 26.166778740629589] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 3 31 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.058206511609729, 26.11539740005912, 26.214787476384029, 26.215119919274539, 26.166778740629589] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 4 31 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.058206511609729, 26.11539740005912, 26.214787476384029, 26.215119919274539, 26.166778740629589] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 5 31 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.058206511609729, 26.11539740005912, 26.214787476384029, 26.215119919274539, 26.166778740629589] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 6 31 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.058206511609729, 26.11539740005912, 26.214787476384029, 26.215119919274539, 26.166778740629589] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 7 31 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.058206511609729, 26.11539740005912, 26.214787476384029, 26.215119919274539, 26.166778740629589] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 8 31 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.058206511609729, 26.11539740005912, 26.214787476384029, 26.215119919274539, 26.166778740629589] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 9 31 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe 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=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.058206511609729, 26.11539740005912, 26.214787476384029, 26.215119919274539, 26.166778740629589] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/21970.1.wp10/machines -port 21970 -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 0.04system 0:14.93elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+176outputs (0major+1135minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=FeSe, indlt=FeSe.dlt?, outdlt=imp.?/Delta.imp, inE=FeSe.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: FeSe.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: FeSe.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= [-27.04743565 -27.09882522 -27.06387096 -27.06386626 -27.10301523] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.2545600176 /home/yinzping/dmft_w2k_full/bin/sgather.py case=FeSe, 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= [26.054048776413179, 26.111479955079751, 26.212926724320059, 26.212515248307731, 26.164722495566519] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.054048776413179, 26.111479955079751, 26.212926724320059, 26.212515248307731, 26.164722495566519] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 0 32 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.054048776413179, 26.111479955079751, 26.212926724320059, 26.212515248307731, 26.164722495566519] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 1 32 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.054048776413179, 26.111479955079751, 26.212926724320059, 26.212515248307731, 26.164722495566519] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 2 32 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.054048776413179, 26.111479955079751, 26.212926724320059, 26.212515248307731, 26.164722495566519] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 3 32 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.054048776413179, 26.111479955079751, 26.212926724320059, 26.212515248307731, 26.164722495566519] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 4 32 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.054048776413179, 26.111479955079751, 26.212926724320059, 26.212515248307731, 26.164722495566519] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 5 32 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.054048776413179, 26.111479955079751, 26.212926724320059, 26.212515248307731, 26.164722495566519] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 6 32 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.054048776413179, 26.111479955079751, 26.212926724320059, 26.212515248307731, 26.164722495566519] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 7 32 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.054048776413179, 26.111479955079751, 26.212926724320059, 26.212515248307731, 26.164722495566519] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 8 32 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.054048776413179, 26.111479955079751, 26.212926724320059, 26.212515248307731, 26.164722495566519] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 9 32 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe 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=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.054048776413179, 26.111479955079751, 26.212926724320059, 26.212515248307731, 26.164722495566519] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/21970.1.wp10/machines -port 21970 -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 0:15.25elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+168outputs (0major+1136minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=FeSe, indlt=FeSe.dlt?, outdlt=imp.?/Delta.imp, inE=FeSe.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: FeSe.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: FeSe.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= [-27.04789991 -27.09899939 -27.06427822 -27.06427357 -27.10307273] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25382906292 /home/yinzping/dmft_w2k_full/bin/sgather.py case=FeSe, 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= [26.054432150331451, 26.112439097925041, 26.214043608727241, 26.215003743077311, 26.16593513581627] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.054432150331451, 26.112439097925041, 26.214043608727241, 26.215003743077311, 26.16593513581627] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 0 33 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.054432150331451, 26.112439097925041, 26.214043608727241, 26.215003743077311, 26.16593513581627] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 1 33 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.054432150331451, 26.112439097925041, 26.214043608727241, 26.215003743077311, 26.16593513581627] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 2 33 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.054432150331451, 26.112439097925041, 26.214043608727241, 26.215003743077311, 26.16593513581627] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 3 33 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.054432150331451, 26.112439097925041, 26.214043608727241, 26.215003743077311, 26.16593513581627] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 4 33 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.054432150331451, 26.112439097925041, 26.214043608727241, 26.215003743077311, 26.16593513581627] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 5 33 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.054432150331451, 26.112439097925041, 26.214043608727241, 26.215003743077311, 26.16593513581627] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 6 33 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.054432150331451, 26.112439097925041, 26.214043608727241, 26.215003743077311, 26.16593513581627] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 7 33 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.054432150331451, 26.112439097925041, 26.214043608727241, 26.215003743077311, 26.16593513581627] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 8 33 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.054432150331451, 26.112439097925041, 26.214043608727241, 26.215003743077311, 26.16593513581627] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 9 33 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe 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=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.054432150331451, 26.112439097925041, 26.214043608727241, 26.215003743077311, 26.16593513581627] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/21970.1.wp10/machines -port 21970 -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 0:16.11elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+168outputs (0major+1136minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=FeSe, indlt=FeSe.dlt?, outdlt=imp.?/Delta.imp, inE=FeSe.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: FeSe.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: FeSe.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= [-27.04799287 -27.10253642 -27.06541346 -27.06540871 -27.10671033] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25324564939 /home/yinzping/dmft_w2k_full/bin/sgather.py case=FeSe, 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= [26.05710538475936, 26.114358030118591, 26.212343927414341, 26.212773365035591, 26.16418371451541] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05710538475936, 26.114358030118591, 26.212343927414341, 26.212773365035591, 26.16418371451541] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 0 34 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05710538475936, 26.114358030118591, 26.212343927414341, 26.212773365035591, 26.16418371451541] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 1 34 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05710538475936, 26.114358030118591, 26.212343927414341, 26.212773365035591, 26.16418371451541] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 2 34 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05710538475936, 26.114358030118591, 26.212343927414341, 26.212773365035591, 26.16418371451541] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 3 34 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05710538475936, 26.114358030118591, 26.212343927414341, 26.212773365035591, 26.16418371451541] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 4 34 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05710538475936, 26.114358030118591, 26.212343927414341, 26.212773365035591, 26.16418371451541] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 5 34 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05710538475936, 26.114358030118591, 26.212343927414341, 26.212773365035591, 26.16418371451541] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 6 34 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05710538475936, 26.114358030118591, 26.212343927414341, 26.212773365035591, 26.16418371451541] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 7 34 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05710538475936, 26.114358030118591, 26.212343927414341, 26.212773365035591, 26.16418371451541] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 8 34 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05710538475936, 26.114358030118591, 26.212343927414341, 26.212773365035591, 26.16418371451541] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 9 34 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe 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=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05710538475936, 26.114358030118591, 26.212343927414341, 26.212773365035591, 26.16418371451541] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/21970.1.wp10/machines -port 21970 -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 0.04system 0:14.86elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+168outputs (0major+1134minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=FeSe, indlt=FeSe.dlt?, outdlt=imp.?/Delta.imp, inE=FeSe.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: FeSe.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: FeSe.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= [-27.04663737 -27.09929884 -27.06336209 -27.06335738 -27.10341127] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25441267939 /home/yinzping/dmft_w2k_full/bin/sgather.py case=FeSe, 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= [26.05887223902155, 26.116255080829109, 26.214602059752309, 26.21553798981585, 26.166628957971191] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05887223902155, 26.116255080829109, 26.214602059752309, 26.21553798981585, 26.166628957971191] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 0 35 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05887223902155, 26.116255080829109, 26.214602059752309, 26.21553798981585, 26.166628957971191] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 1 35 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05887223902155, 26.116255080829109, 26.214602059752309, 26.21553798981585, 26.166628957971191] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 2 35 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05887223902155, 26.116255080829109, 26.214602059752309, 26.21553798981585, 26.166628957971191] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 3 35 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05887223902155, 26.116255080829109, 26.214602059752309, 26.21553798981585, 26.166628957971191] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 4 35 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05887223902155, 26.116255080829109, 26.214602059752309, 26.21553798981585, 26.166628957971191] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 5 35 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05887223902155, 26.116255080829109, 26.214602059752309, 26.21553798981585, 26.166628957971191] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 6 35 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05887223902155, 26.116255080829109, 26.214602059752309, 26.21553798981585, 26.166628957971191] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 7 35 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05887223902155, 26.116255080829109, 26.214602059752309, 26.21553798981585, 26.166628957971191] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 8 35 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05887223902155, 26.116255080829109, 26.214602059752309, 26.21553798981585, 26.166628957971191] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 9 35 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe 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=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05887223902155, 26.116255080829109, 26.214602059752309, 26.21553798981585, 26.166628957971191] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/21970.1.wp10/machines -port 21970 -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 0:15.39elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+176outputs (0major+1136minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=FeSe, indlt=FeSe.dlt?, outdlt=imp.?/Delta.imp, inE=FeSe.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: FeSe.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: FeSe.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= [-27.04902685 -27.09884673 -27.06498658 -27.06498183 -27.10285593] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25533625275 /home/yinzping/dmft_w2k_full/bin/sgather.py case=FeSe, 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= [26.05647080181258, 26.114608904393918, 26.214328659552539, 26.215439727468521, 26.165589309981168] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05647080181258, 26.114608904393918, 26.214328659552539, 26.215439727468521, 26.165589309981168] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 0 36 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05647080181258, 26.114608904393918, 26.214328659552539, 26.215439727468521, 26.165589309981168] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 1 36 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05647080181258, 26.114608904393918, 26.214328659552539, 26.215439727468521, 26.165589309981168] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 2 36 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05647080181258, 26.114608904393918, 26.214328659552539, 26.215439727468521, 26.165589309981168] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 3 36 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05647080181258, 26.114608904393918, 26.214328659552539, 26.215439727468521, 26.165589309981168] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 4 36 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05647080181258, 26.114608904393918, 26.214328659552539, 26.215439727468521, 26.165589309981168] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 5 36 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05647080181258, 26.114608904393918, 26.214328659552539, 26.215439727468521, 26.165589309981168] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 6 36 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05647080181258, 26.114608904393918, 26.214328659552539, 26.215439727468521, 26.165589309981168] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 7 36 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05647080181258, 26.114608904393918, 26.214328659552539, 26.215439727468521, 26.165589309981168] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 8 36 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05647080181258, 26.114608904393918, 26.214328659552539, 26.215439727468521, 26.165589309981168] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 9 36 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe 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=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05647080181258, 26.114608904393918, 26.214328659552539, 26.215439727468521, 26.165589309981168] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/21970.1.wp10/machines -port 21970 -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 0:15.07elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+168outputs (0major+1135minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=FeSe, indlt=FeSe.dlt?, outdlt=imp.?/Delta.imp, inE=FeSe.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: FeSe.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: FeSe.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= [-27.04758709 -27.10075338 -27.06459346 -27.0645887 -27.10489782] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25383871123 /home/yinzping/dmft_w2k_full/bin/sgather.py case=FeSe, 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= [26.054116383708671, 26.111889181642031, 26.21355891740825, 26.214010781367911, 26.165408587588161] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.054116383708671, 26.111889181642031, 26.21355891740825, 26.214010781367911, 26.165408587588161] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 0 37 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.054116383708671, 26.111889181642031, 26.21355891740825, 26.214010781367911, 26.165408587588161] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 1 37 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.054116383708671, 26.111889181642031, 26.21355891740825, 26.214010781367911, 26.165408587588161] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 2 37 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.054116383708671, 26.111889181642031, 26.21355891740825, 26.214010781367911, 26.165408587588161] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 3 37 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.054116383708671, 26.111889181642031, 26.21355891740825, 26.214010781367911, 26.165408587588161] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 4 37 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.054116383708671, 26.111889181642031, 26.21355891740825, 26.214010781367911, 26.165408587588161] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 5 37 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.054116383708671, 26.111889181642031, 26.21355891740825, 26.214010781367911, 26.165408587588161] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 6 37 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.054116383708671, 26.111889181642031, 26.21355891740825, 26.214010781367911, 26.165408587588161] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 7 37 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.054116383708671, 26.111889181642031, 26.21355891740825, 26.214010781367911, 26.165408587588161] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 8 37 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.054116383708671, 26.111889181642031, 26.21355891740825, 26.214010781367911, 26.165408587588161] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 9 37 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe 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=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.054116383708671, 26.111889181642031, 26.21355891740825, 26.214010781367911, 26.165408587588161] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/21970.1.wp10/machines -port 21970 -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 0:15.42elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+168outputs (0major+1135minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=FeSe, indlt=FeSe.dlt?, outdlt=imp.?/Delta.imp, inE=FeSe.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: FeSe.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: FeSe.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= [-27.04579406 -27.10087119 -27.06322211 -27.0632174 -27.10503032] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25576269814 /home/yinzping/dmft_w2k_full/bin/sgather.py case=FeSe, 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= [26.05481866175278, 26.112175608440889, 26.211289027103209, 26.211938245721889, 26.163566328962862] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05481866175278, 26.112175608440889, 26.211289027103209, 26.211938245721889, 26.163566328962862] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 0 38 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05481866175278, 26.112175608440889, 26.211289027103209, 26.211938245721889, 26.163566328962862] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 1 38 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05481866175278, 26.112175608440889, 26.211289027103209, 26.211938245721889, 26.163566328962862] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 2 38 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05481866175278, 26.112175608440889, 26.211289027103209, 26.211938245721889, 26.163566328962862] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 3 38 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05481866175278, 26.112175608440889, 26.211289027103209, 26.211938245721889, 26.163566328962862] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 4 38 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05481866175278, 26.112175608440889, 26.211289027103209, 26.211938245721889, 26.163566328962862] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 5 38 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05481866175278, 26.112175608440889, 26.211289027103209, 26.211938245721889, 26.163566328962862] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 6 38 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05481866175278, 26.112175608440889, 26.211289027103209, 26.211938245721889, 26.163566328962862] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 7 38 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05481866175278, 26.112175608440889, 26.211289027103209, 26.211938245721889, 26.163566328962862] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 8 38 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05481866175278, 26.112175608440889, 26.211289027103209, 26.211938245721889, 26.163566328962862] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 9 38 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe 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=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05481866175278, 26.112175608440889, 26.211289027103209, 26.211938245721889, 26.163566328962862] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/21970.1.wp10/machines -port 21970 -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 0:14.87elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+168outputs (0major+1135minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=FeSe, indlt=FeSe.dlt?, outdlt=imp.?/Delta.imp, inE=FeSe.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: FeSe.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: FeSe.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= [-27.04595353 -27.10006288 -27.06305925 -27.06305453 -27.10415917] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25635213795 /home/yinzping/dmft_w2k_full/bin/sgather.py case=FeSe, 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= [26.057459233807919, 26.11580638514026, 26.213962906962099, 26.213526799223128, 26.16414015273244] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.057459233807919, 26.11580638514026, 26.213962906962099, 26.213526799223128, 26.16414015273244] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 0 39 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.057459233807919, 26.11580638514026, 26.213962906962099, 26.213526799223128, 26.16414015273244] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 1 39 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.057459233807919, 26.11580638514026, 26.213962906962099, 26.213526799223128, 26.16414015273244] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 2 39 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.057459233807919, 26.11580638514026, 26.213962906962099, 26.213526799223128, 26.16414015273244] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 3 39 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.057459233807919, 26.11580638514026, 26.213962906962099, 26.213526799223128, 26.16414015273244] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 4 39 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.057459233807919, 26.11580638514026, 26.213962906962099, 26.213526799223128, 26.16414015273244] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 5 39 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.057459233807919, 26.11580638514026, 26.213962906962099, 26.213526799223128, 26.16414015273244] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 6 39 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.057459233807919, 26.11580638514026, 26.213962906962099, 26.213526799223128, 26.16414015273244] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 7 39 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.057459233807919, 26.11580638514026, 26.213962906962099, 26.213526799223128, 26.16414015273244] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 8 39 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.057459233807919, 26.11580638514026, 26.213962906962099, 26.213526799223128, 26.16414015273244] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 9 39 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe 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=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.057459233807919, 26.11580638514026, 26.213962906962099, 26.213526799223128, 26.16414015273244] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/21970.1.wp10/machines -port 21970 -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 0:15.07elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+168outputs (0major+1135minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=FeSe, indlt=FeSe.dlt?, outdlt=imp.?/Delta.imp, inE=FeSe.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: FeSe.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: FeSe.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= [-27.03934707 -27.09050046 -27.05578951 -27.05578483 -27.09461359] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25557327488 /home/yinzping/dmft_w2k_full/bin/sgather.py case=FeSe, 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= [26.05203356345891, 26.11002975125329, 26.21083543526397, 26.210924019599322, 26.162355603457481] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05203356345891, 26.11002975125329, 26.21083543526397, 26.210924019599322, 26.162355603457481] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 0 40 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05203356345891, 26.11002975125329, 26.21083543526397, 26.210924019599322, 26.162355603457481] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 1 40 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05203356345891, 26.11002975125329, 26.21083543526397, 26.210924019599322, 26.162355603457481] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 2 40 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05203356345891, 26.11002975125329, 26.21083543526397, 26.210924019599322, 26.162355603457481] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 3 40 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05203356345891, 26.11002975125329, 26.21083543526397, 26.210924019599322, 26.162355603457481] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 4 40 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05203356345891, 26.11002975125329, 26.21083543526397, 26.210924019599322, 26.162355603457481] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 5 40 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05203356345891, 26.11002975125329, 26.21083543526397, 26.210924019599322, 26.162355603457481] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 6 40 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05203356345891, 26.11002975125329, 26.21083543526397, 26.210924019599322, 26.162355603457481] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 7 40 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05203356345891, 26.11002975125329, 26.21083543526397, 26.210924019599322, 26.162355603457481] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 8 40 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05203356345891, 26.11002975125329, 26.21083543526397, 26.210924019599322, 26.162355603457481] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 9 40 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe 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=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05203356345891, 26.11002975125329, 26.21083543526397, 26.210924019599322, 26.162355603457481] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/21970.1.wp10/machines -port 21970 -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 0:15.55elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+176outputs (0major+1135minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=FeSe, indlt=FeSe.dlt?, outdlt=imp.?/Delta.imp, inE=FeSe.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: FeSe.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: FeSe.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= [-27.04432867 -27.09581919 -27.06093912 -27.0609344 -27.09987107] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25361550163 /home/yinzping/dmft_w2k_full/bin/sgather.py case=FeSe, 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= [26.05542582882693, 26.114075382557971, 26.213421870715141, 26.213957999290582, 26.16415244647456] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05542582882693, 26.114075382557971, 26.213421870715141, 26.213957999290582, 26.16415244647456] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 0 41 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05542582882693, 26.114075382557971, 26.213421870715141, 26.213957999290582, 26.16415244647456] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 1 41 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05542582882693, 26.114075382557971, 26.213421870715141, 26.213957999290582, 26.16415244647456] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 2 41 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05542582882693, 26.114075382557971, 26.213421870715141, 26.213957999290582, 26.16415244647456] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 3 41 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05542582882693, 26.114075382557971, 26.213421870715141, 26.213957999290582, 26.16415244647456] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 4 41 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05542582882693, 26.114075382557971, 26.213421870715141, 26.213957999290582, 26.16415244647456] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 5 41 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05542582882693, 26.114075382557971, 26.213421870715141, 26.213957999290582, 26.16415244647456] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 6 41 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05542582882693, 26.114075382557971, 26.213421870715141, 26.213957999290582, 26.16415244647456] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 7 41 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05542582882693, 26.114075382557971, 26.213421870715141, 26.213957999290582, 26.16415244647456] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 8 41 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05542582882693, 26.114075382557971, 26.213421870715141, 26.213957999290582, 26.16415244647456] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 9 41 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe 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=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05542582882693, 26.114075382557971, 26.213421870715141, 26.213957999290582, 26.16415244647456] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/21970.1.wp10/machines -port 21970 -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 0:15.27elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+168outputs (0major+1134minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=FeSe, indlt=FeSe.dlt?, outdlt=imp.?/Delta.imp, inE=FeSe.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: FeSe.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: FeSe.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= [-27.04560667 -27.09803139 -27.06233306 -27.0623283 -27.10209009] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25402745687 /home/yinzping/dmft_w2k_full/bin/sgather.py case=FeSe, 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= [26.058755421774091, 26.11636683949121, 26.214915502042579, 26.214943247254809, 26.166395558689441] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.058755421774091, 26.11636683949121, 26.214915502042579, 26.214943247254809, 26.166395558689441] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 0 42 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.058755421774091, 26.11636683949121, 26.214915502042579, 26.214943247254809, 26.166395558689441] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 1 42 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.058755421774091, 26.11636683949121, 26.214915502042579, 26.214943247254809, 26.166395558689441] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 2 42 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.058755421774091, 26.11636683949121, 26.214915502042579, 26.214943247254809, 26.166395558689441] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 3 42 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.058755421774091, 26.11636683949121, 26.214915502042579, 26.214943247254809, 26.166395558689441] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 4 42 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.058755421774091, 26.11636683949121, 26.214915502042579, 26.214943247254809, 26.166395558689441] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 5 42 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.058755421774091, 26.11636683949121, 26.214915502042579, 26.214943247254809, 26.166395558689441] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 6 42 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.058755421774091, 26.11636683949121, 26.214915502042579, 26.214943247254809, 26.166395558689441] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 7 42 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.058755421774091, 26.11636683949121, 26.214915502042579, 26.214943247254809, 26.166395558689441] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 8 42 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.058755421774091, 26.11636683949121, 26.214915502042579, 26.214943247254809, 26.166395558689441] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 9 42 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe 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=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.058755421774091, 26.11636683949121, 26.214915502042579, 26.214943247254809, 26.166395558689441] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/21970.1.wp10/machines -port 21970 -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 0:15.32elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+168outputs (0major+1135minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=FeSe, indlt=FeSe.dlt?, outdlt=imp.?/Delta.imp, inE=FeSe.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: FeSe.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: FeSe.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= [-27.04471742 -27.09859807 -27.06179471 -27.06179003 -27.10253213] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25432282352 /home/yinzping/dmft_w2k_full/bin/sgather.py case=FeSe, 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= [26.055693579427579, 26.11352044961966, 26.212392455826372, 26.212470750968631, 26.163558798991321] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.055693579427579, 26.11352044961966, 26.212392455826372, 26.212470750968631, 26.163558798991321] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 0 43 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.055693579427579, 26.11352044961966, 26.212392455826372, 26.212470750968631, 26.163558798991321] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 1 43 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.055693579427579, 26.11352044961966, 26.212392455826372, 26.212470750968631, 26.163558798991321] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 2 43 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.055693579427579, 26.11352044961966, 26.212392455826372, 26.212470750968631, 26.163558798991321] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 3 43 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.055693579427579, 26.11352044961966, 26.212392455826372, 26.212470750968631, 26.163558798991321] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 4 43 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.055693579427579, 26.11352044961966, 26.212392455826372, 26.212470750968631, 26.163558798991321] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 5 43 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.055693579427579, 26.11352044961966, 26.212392455826372, 26.212470750968631, 26.163558798991321] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 6 43 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.055693579427579, 26.11352044961966, 26.212392455826372, 26.212470750968631, 26.163558798991321] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 7 43 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.055693579427579, 26.11352044961966, 26.212392455826372, 26.212470750968631, 26.163558798991321] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 8 43 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.055693579427579, 26.11352044961966, 26.212392455826372, 26.212470750968631, 26.163558798991321] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 9 43 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe 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=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.055693579427579, 26.11352044961966, 26.212392455826372, 26.212470750968631, 26.163558798991321] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.03user 0.03system 0:15.44elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+168outputs (0major+1135minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=FeSe, indlt=FeSe.dlt?, outdlt=imp.?/Delta.imp, inE=FeSe.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: FeSe.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: FeSe.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= [-27.04320805 -27.09517241 -27.06001634 -27.06001161 -27.09921207] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25265530588 /home/yinzping/dmft_w2k_full/bin/sgather.py case=FeSe, 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= [26.052475427965579, 26.109712040910001, 26.20978299045786, 26.209496601146501, 26.161611333111651] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.052475427965579, 26.109712040910001, 26.20978299045786, 26.209496601146501, 26.161611333111651] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 0 44 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.052475427965579, 26.109712040910001, 26.20978299045786, 26.209496601146501, 26.161611333111651] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 1 44 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.052475427965579, 26.109712040910001, 26.20978299045786, 26.209496601146501, 26.161611333111651] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 2 44 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.052475427965579, 26.109712040910001, 26.20978299045786, 26.209496601146501, 26.161611333111651] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 3 44 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.052475427965579, 26.109712040910001, 26.20978299045786, 26.209496601146501, 26.161611333111651] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 4 44 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.052475427965579, 26.109712040910001, 26.20978299045786, 26.209496601146501, 26.161611333111651] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 5 44 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.052475427965579, 26.109712040910001, 26.20978299045786, 26.209496601146501, 26.161611333111651] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 6 44 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.052475427965579, 26.109712040910001, 26.20978299045786, 26.209496601146501, 26.161611333111651] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 7 44 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.052475427965579, 26.109712040910001, 26.20978299045786, 26.209496601146501, 26.161611333111651] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 8 44 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.052475427965579, 26.109712040910001, 26.20978299045786, 26.209496601146501, 26.161611333111651] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 9 44 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe 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=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.052475427965579, 26.109712040910001, 26.20978299045786, 26.209496601146501, 26.161611333111651] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/21970.1.wp10/machines -port 21970 -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 0:20.81elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+168outputs (0major+1136minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=FeSe, indlt=FeSe.dlt?, outdlt=imp.?/Delta.imp, inE=FeSe.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: FeSe.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: FeSe.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= [-27.04457742 -27.0973268 -27.06115133 -27.06114668 -27.10145388] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25621791226 /home/yinzping/dmft_w2k_full/bin/sgather.py case=FeSe, 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= [26.05372551437021, 26.11174882469281, 26.211903871101921, 26.212407592574259, 26.163447605492738] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05372551437021, 26.11174882469281, 26.211903871101921, 26.212407592574259, 26.163447605492738] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 0 45 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05372551437021, 26.11174882469281, 26.211903871101921, 26.212407592574259, 26.163447605492738] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 1 45 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05372551437021, 26.11174882469281, 26.211903871101921, 26.212407592574259, 26.163447605492738] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 2 45 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05372551437021, 26.11174882469281, 26.211903871101921, 26.212407592574259, 26.163447605492738] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 3 45 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05372551437021, 26.11174882469281, 26.211903871101921, 26.212407592574259, 26.163447605492738] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 4 45 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05372551437021, 26.11174882469281, 26.211903871101921, 26.212407592574259, 26.163447605492738] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 5 45 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05372551437021, 26.11174882469281, 26.211903871101921, 26.212407592574259, 26.163447605492738] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 6 45 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05372551437021, 26.11174882469281, 26.211903871101921, 26.212407592574259, 26.163447605492738] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 7 45 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05372551437021, 26.11174882469281, 26.211903871101921, 26.212407592574259, 26.163447605492738] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 8 45 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05372551437021, 26.11174882469281, 26.211903871101921, 26.212407592574259, 26.163447605492738] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 9 45 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe 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=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05372551437021, 26.11174882469281, 26.211903871101921, 26.212407592574259, 26.163447605492738] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/21970.1.wp10/machines -port 21970 -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 0:15.81elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+176outputs (0major+1135minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=FeSe, indlt=FeSe.dlt?, outdlt=imp.?/Delta.imp, inE=FeSe.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: FeSe.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: FeSe.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= [-27.04400153 -27.09584334 -27.0606892 -27.06068445 -27.09994643] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25487607252 /home/yinzping/dmft_w2k_full/bin/sgather.py case=FeSe, 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= [26.05308104595295, 26.110995351846402, 26.211868992175368, 26.212544482509781, 26.163553959650379] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05308104595295, 26.110995351846402, 26.211868992175368, 26.212544482509781, 26.163553959650379] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 0 46 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05308104595295, 26.110995351846402, 26.211868992175368, 26.212544482509781, 26.163553959650379] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 1 46 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05308104595295, 26.110995351846402, 26.211868992175368, 26.212544482509781, 26.163553959650379] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 2 46 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05308104595295, 26.110995351846402, 26.211868992175368, 26.212544482509781, 26.163553959650379] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 3 46 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05308104595295, 26.110995351846402, 26.211868992175368, 26.212544482509781, 26.163553959650379] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 4 46 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05308104595295, 26.110995351846402, 26.211868992175368, 26.212544482509781, 26.163553959650379] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 5 46 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05308104595295, 26.110995351846402, 26.211868992175368, 26.212544482509781, 26.163553959650379] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 6 46 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05308104595295, 26.110995351846402, 26.211868992175368, 26.212544482509781, 26.163553959650379] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 7 46 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05308104595295, 26.110995351846402, 26.211868992175368, 26.212544482509781, 26.163553959650379] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 8 46 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05308104595295, 26.110995351846402, 26.211868992175368, 26.212544482509781, 26.163553959650379] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 9 46 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe 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=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.05308104595295, 26.110995351846402, 26.211868992175368, 26.212544482509781, 26.163553959650379] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/21970.1.wp10/machines -port 21970 -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 0:15.46elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+168outputs (0major+1136minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=FeSe, indlt=FeSe.dlt?, outdlt=imp.?/Delta.imp, inE=FeSe.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: FeSe.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: FeSe.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= [-27.04623192 -27.09830803 -27.06279823 -27.06279351 -27.10229534] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.2534511418 /home/yinzping/dmft_w2k_full/bin/sgather.py case=FeSe, 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= [26.053402614501049, 26.10998188514424, 26.20917907093207, 26.208418303904349, 26.16161628537829] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.053402614501049, 26.10998188514424, 26.20917907093207, 26.208418303904349, 26.16161628537829] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 0 47 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.053402614501049, 26.10998188514424, 26.20917907093207, 26.208418303904349, 26.16161628537829] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 1 47 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.053402614501049, 26.10998188514424, 26.20917907093207, 26.208418303904349, 26.16161628537829] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 2 47 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.053402614501049, 26.10998188514424, 26.20917907093207, 26.208418303904349, 26.16161628537829] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 3 47 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.053402614501049, 26.10998188514424, 26.20917907093207, 26.208418303904349, 26.16161628537829] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 4 47 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.053402614501049, 26.10998188514424, 26.20917907093207, 26.208418303904349, 26.16161628537829] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 5 47 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.053402614501049, 26.10998188514424, 26.20917907093207, 26.208418303904349, 26.16161628537829] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 6 47 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.053402614501049, 26.10998188514424, 26.20917907093207, 26.208418303904349, 26.16161628537829] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 7 47 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.053402614501049, 26.10998188514424, 26.20917907093207, 26.208418303904349, 26.16161628537829] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 8 47 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.053402614501049, 26.10998188514424, 26.20917907093207, 26.208418303904349, 26.16161628537829] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 9 47 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe 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=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.053402614501049, 26.10998188514424, 26.20917907093207, 26.208418303904349, 26.16161628537829] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/21970.1.wp10/machines -port 21970 -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 0:14.65elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+168outputs (0major+1135minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=FeSe, indlt=FeSe.dlt?, outdlt=imp.?/Delta.imp, inE=FeSe.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: FeSe.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: FeSe.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= [-27.0491167 -27.10058882 -27.06538035 -27.06537581 -27.10482131] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25569749081 /home/yinzping/dmft_w2k_full/bin/sgather.py case=FeSe, 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= [26.056105777390929, 26.11314737103412, 26.213667087536951, 26.214384446089358, 26.166179013558519] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.056105777390929, 26.11314737103412, 26.213667087536951, 26.214384446089358, 26.166179013558519] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 0 48 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.056105777390929, 26.11314737103412, 26.213667087536951, 26.214384446089358, 26.166179013558519] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 1 48 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.056105777390929, 26.11314737103412, 26.213667087536951, 26.214384446089358, 26.166179013558519] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 2 48 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.056105777390929, 26.11314737103412, 26.213667087536951, 26.214384446089358, 26.166179013558519] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 3 48 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.056105777390929, 26.11314737103412, 26.213667087536951, 26.214384446089358, 26.166179013558519] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 4 48 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.056105777390929, 26.11314737103412, 26.213667087536951, 26.214384446089358, 26.166179013558519] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 5 48 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.056105777390929, 26.11314737103412, 26.213667087536951, 26.214384446089358, 26.166179013558519] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 6 48 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.056105777390929, 26.11314737103412, 26.213667087536951, 26.214384446089358, 26.166179013558519] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 7 48 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.056105777390929, 26.11314737103412, 26.213667087536951, 26.214384446089358, 26.166179013558519] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 8 48 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.056105777390929, 26.11314737103412, 26.213667087536951, 26.214384446089358, 26.166179013558519] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 9 48 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe 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=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.056105777390929, 26.11314737103412, 26.213667087536951, 26.214384446089358, 26.166179013558519] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... 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/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 0.03user 0.03system 0:15.11elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+168outputs (0major+1135minor)pagefaults 0swaps /home/yinzping/dmft_w2k_full/bin/sjoin.py -m 1.0 case=FeSe, indlt=FeSe.dlt?, outdlt=imp.?/Delta.imp, inE=FeSe.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: FeSe.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: FeSe.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= [-27.0527344 -27.10533506 -27.06927525 -27.0692705 -27.10931719] Edc= [ 25.5 25.5 25.5 25.5 25.5] ncorr= 6.25478184989 /home/yinzping/dmft_w2k_full/bin/sgather.py case=FeSe, 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= [26.0619848632398, 26.120042494726029, 26.217439873493479, 26.218011096253498, 26.16890183586554] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.0619848632398, 26.120042494726029, 26.217439873493479, 26.218011096253498, 26.16890183586554] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 0 49 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.0619848632398, 26.120042494726029, 26.217439873493479, 26.218011096253498, 26.16890183586554] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 1 49 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.0619848632398, 26.120042494726029, 26.217439873493479, 26.218011096253498, 26.16890183586554] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 2 49 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.0619848632398, 26.120042494726029, 26.217439873493479, 26.218011096253498, 26.16890183586554] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 3 49 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.0619848632398, 26.120042494726029, 26.217439873493479, 26.218011096253498, 26.16890183586554] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 4 49 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.0619848632398, 26.120042494726029, 26.217439873493479, 26.218011096253498, 26.16890183586554] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 5 49 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.0619848632398, 26.120042494726029, 26.217439873493479, 26.218011096253498, 26.16890183586554] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 6 49 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.0619848632398, 26.120042494726029, 26.217439873493479, 26.218011096253498, 26.16890183586554] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 7 49 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.0619848632398, 26.120042494726029, 26.217439873493479, 26.218011096253498, 26.16890183586554] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 8 49 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1 /home/yinzping/dmft_w2k_full/bin/ssplit.py -n 150 -t 300 case=FeSe, nom=150, ntail=300, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [26.0619848632398, 26.120042494726029, 26.217439873493479, 26.218011096253498, 26.16890183586554] Edc= [25.5, 25.5, 25.5, 25.5, 25.5] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 36 -machinefile /tmp/21970.1.wp10/machines -port 21970 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t/ -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/yinzping/wien_111//x -f FeSe lcore mixer: /home/yinzping/wien_111//x -f FeSe mixer ------- LDA(charge) step 9 49 done --------- lapw0: /home/yinzping/wien_111//x -f FeSe lapw0 lapw1: /home/yinzping/wien_111//x -f FeSe lapw1