********------ parameter change ------*********** ntail = 800 ********------ parameter change ------*********** finish = 5 ********------ parameter change ------*********** recompute_mu = True ********------ parameter change ------*********** solver = CTQMC ********------ parameter change ------*********** wbroad = 0.01 ********------ parameter change ------*********** max_lda_iterations = 6 ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [200000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'nOm': [100, 'num bos freq for vertex'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'SampleSusc': [0, '#bla'], 'nc': [[4, 5, 6, 7, 8], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nomv': [100, 'num ferm freq for vertex'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [60, '# Number of Matsubara frequency points sampled'], 'aom': [5, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [200000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [20.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [1000000000, '# How often to print out debug info'], 'Ud': [5.0, '# Coulomb repulsion for DC'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [100000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)']} ********------ parameter change ------*********** kbroad = 0.01 ********------ parameter change ------*********** fh_info = ***** Reading Structure file ***** Number of sorts, nat= 2 unit vectors (a,b,c) are 8.49054 8.49054 8.49054 angles betwen unit vectors are [ 90. 90. 90.] ---- over all types and atoms ---- ---------- atom type 0 ------------ iatnr= -1 Position inside the unit cell, pos= [0.1358, 0.1358, 0.1358] Number of atoms of this type, mult= 4 Symmetry of the atom, isplit= 4 *** Equivalent atoms *** iatnr= -1 pos= [0.36420000000000002, 0.86419999999999997, 0.63580000000000003] iatnr= -1 pos= [0.63580000000000003, 0.36420000000000002, 0.86419999999999997] iatnr= -1 pos= [0.86419999999999997, 0.63580000000000003, 0.36420000000000002] --------- Information about the current type ------------- aname= Fe1 Znuc= 26.0 Rmt= 2.26 RotLoc= [[0.70710680000000004, 0.40824830000000001, 0.57735029999999998], [-0.70710680000000004, 0.40824830000000001, 0.57735029999999998], [0.0, -0.81649660000000002, 0.57735029999999998]] ----------------------------------------------------------- ---------- atom type 1 ------------ iatnr= -2 Position inside the unit cell, pos= [0.84399999999999997, 0.84399999999999997, 0.84399999999999997] Number of atoms of this type, mult= 4 Symmetry of the atom, isplit= 4 *** Equivalent atoms *** iatnr= -2 pos= [0.65600000000000003, 0.156, 0.34399999999999997] iatnr= -2 pos= [0.34399999999999997, 0.65600000000000003, 0.156] iatnr= -2 pos= [0.156, 0.34399999999999997, 0.65600000000000003] --------- Information about the current type ------------- aname= Si2 Znuc= 14.0 Rmt= 2.0 RotLoc= [[0.70710680000000004, 0.40824830000000001, 0.57735029999999998], [-0.70710680000000004, 0.40824830000000001, 0.57735029999999998], [0.0, -0.81649660000000002, 0.57735029999999998]] ----------------------------------------------------------- Z= [26.0, 26.0, 26.0, 26.0, 14.0, 14.0, 14.0, 14.0] Znucs= {1: 26, 2: 26, 3: 26, 4: 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, 3, 4]} --------- Preparing GF calculation --------- /home/users/jtomczak/dmft_w2k_111/bin/x_dmft.py -d dmft0 >> dmft0_info.out 2>&1 --------- Preparing GF calculation --------- /home/users/jtomczak/dmft_w2k_111/bin/x_dmft.py -d dmft1 >> dmft1_info.out 2>&1 --------- Preparing CHR calculation --------- /home/users/jtomczak/dmft_w2k_111/bin/x_dmft.py -d -m 1 -x 1.0 -w 1.0 dmft2 >> ksum_info.out 2>&1 lapw0: /home/users/jtomczak/wien2k/x -f FeSi lapw0 lapw1 -c: /home/users/jtomczak/wien2k/x -f FeSi lapw1 -c /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 60 -t 800 case=FeSi, nom=60, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.77043569964108, 26.141584587728211, 26.540260337288601, 26.542840566933808, 26.134941399341191] Edc= [25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [1, 2, 3, 4, 5] icix= 4 cols= [1, 2, 3, 4, 5] --------- Computing eigenvalues --------- Running ---- ksum ---- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 76 -machinefile /tmp/5292.1.wp02m/machines -port 20292 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -env OMP_NUM_THREADS 1 ./dmft dmft0.def >> dmft0_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.02user 0.04system 2:01.61elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+136outputs (0major+1745minor)pagefaults 0swaps --------- Determine the chemical potential --------- Running ---- x_dmft.py ---- /home/users/jtomczak/dmft_w2k_111/bin/x_dmft.py mu DmftEnvironment: mpi_prefix.dat exists -- running in parallel mode. /opt/mpich2/intel/11.1/bin/mpiexec -n 76 -machinefile /tmp/5292.1.wp02m/machines -port 20292 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -env OMP_NUM_THREADS 1 case= FeSi root= /home/users/jtomczak/dmft_w2k_111/bin cixs= [1, 2, 3, 4] NOE= 72.0 opening FeSi.scf2 Ef= 11.0740808326 Found DMFT-mu= 11.0741071063 ... Found matsubara and processing imaginary axis ... 1 Large matsubara mesh of size 1999 was created Looking for the chemical potential. Starting from old_mu= 11.0741071063 EF= 11.0741071063 Charge 0 = 36.0000000354 EF= 11.0740071063 Charge 0 = 35.9996969206 EF= 11.0742071063 Charge 0 = 36.0003031641 EF= 11.0741070924 Charge 0 = 35.9999999931 EF= 11.0741070947 Charge 0 = 36.0 EF= 11.0741070947 Charge 0 = 36.0 New chemical potential found at -1.16854934618e-08 -> Chemical potential becomes 11.0741070947 /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 60 -t 800 case=FeSi, nom=60, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.77043569964108, 26.141584587728211, 26.540260337288601, 26.542840566933808, 26.134941399341191] Edc= [25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [1, 2, 3, 4, 5] icix= 4 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 76 -machinefile /tmp/5292.1.wp02m/machines -port 20292 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.01user 0.02system 0:46.70elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+136outputs (0major+1754minor)pagefaults 0swaps /home/users/jtomczak/dmft_w2k_111/bin/sjoin.py -m 1.0 case=FeSi, indlt=FeSi.dlt?, outdlt=imp.?/Delta.imp, inE=FeSi.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], 3: [1, 2, 3, 4, 5], 4: [1, 2, 3, 4, 5]} allcols= [1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5] noccur= [4 4 4 4 4] icix=1 reading from: FeSi.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: FeSi.dlt2 cols= [1, 2, 3, 4, 5] icix=3 reading from: FeSi.dlt3 cols= [1, 2, 3, 4, 5] icix=4 reading from: FeSi.dlt4 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= [-27.02942174 -26.8512991 -26.98163565 -26.98353814 -26.84998449] Edc= [ 25.75 25.75 25.75 25.75 25.75] ncorr= 6.21305348459 /home/users/jtomczak/dmft_w2k_111/bin/sgather.py case=FeSi, 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], 3: [1, 2, 3, 4, 5], 4: [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= [25.76999080417399, 26.141367090631771, 26.539960424363031, 26.542280853744391, 26.13450566198382] Edc= [25.75, 25.75, 25.75, 25.75, 25.75] /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 60 -t 800 case=FeSi, nom=60, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.76999080417399, 26.141367090631771, 26.539960424363031, 26.542280853744391, 26.13450566198382] Edc= [25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [1, 2, 3, 4, 5] icix= 4 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 76 -machinefile /tmp/5292.1.wp02m/machines -port 20292 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/users/jtomczak/wien2k/x -f FeSi lcore mixer: /home/users/jtomczak/wien2k/x -f FeSi mixer ------- LDA(charge) step 0 0 done --------- lapw0: /home/users/jtomczak/wien2k/x -f FeSi lapw0 lapw1 -c: /home/users/jtomczak/wien2k/x -f FeSi lapw1 -c /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 60 -t 800 case=FeSi, nom=60, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.76999080417399, 26.141367090631771, 26.539960424363031, 26.542280853744391, 26.13450566198382] Edc= [25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [1, 2, 3, 4, 5] icix= 4 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 76 -machinefile /tmp/5292.1.wp02m/machines -port 20292 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/users/jtomczak/wien2k/x -f FeSi lcore mixer: /home/users/jtomczak/wien2k/x -f FeSi mixer ------- LDA(charge) step 1 0 done --------- lapw0: /home/users/jtomczak/wien2k/x -f FeSi lapw0 lapw1 -c: /home/users/jtomczak/wien2k/x -f FeSi lapw1 -c /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 60 -t 800 case=FeSi, nom=60, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.76999080417399, 26.141367090631771, 26.539960424363031, 26.542280853744391, 26.13450566198382] Edc= [25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [1, 2, 3, 4, 5] icix= 4 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 76 -machinefile /tmp/5292.1.wp02m/machines -port 20292 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/users/jtomczak/wien2k/x -f FeSi lcore mixer: /home/users/jtomczak/wien2k/x -f FeSi mixer ------- LDA(charge) step 2 0 done --------- lapw0: /home/users/jtomczak/wien2k/x -f FeSi lapw0 lapw1 -c: /home/users/jtomczak/wien2k/x -f FeSi lapw1 -c /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 60 -t 800 case=FeSi, nom=60, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.76999080417399, 26.141367090631771, 26.539960424363031, 26.542280853744391, 26.13450566198382] Edc= [25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [1, 2, 3, 4, 5] icix= 4 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 76 -machinefile /tmp/5292.1.wp02m/machines -port 20292 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/users/jtomczak/wien2k/x -f FeSi lcore mixer: /home/users/jtomczak/wien2k/x -f FeSi mixer ------- LDA(charge) step 3 0 done --------- lapw0: /home/users/jtomczak/wien2k/x -f FeSi lapw0 lapw1 -c: /home/users/jtomczak/wien2k/x -f FeSi lapw1 -c /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 60 -t 800 case=FeSi, nom=60, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.76999080417399, 26.141367090631771, 26.539960424363031, 26.542280853744391, 26.13450566198382] Edc= [25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [1, 2, 3, 4, 5] icix= 4 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 76 -machinefile /tmp/5292.1.wp02m/machines -port 20292 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/users/jtomczak/wien2k/x -f FeSi lcore mixer: /home/users/jtomczak/wien2k/x -f FeSi mixer ------- LDA(charge) step 4 0 done --------- lapw0: /home/users/jtomczak/wien2k/x -f FeSi lapw0 lapw1 -c: /home/users/jtomczak/wien2k/x -f FeSi lapw1 -c /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 60 -t 800 case=FeSi, nom=60, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.76999080417399, 26.141367090631771, 26.539960424363031, 26.542280853744391, 26.13450566198382] Edc= [25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [1, 2, 3, 4, 5] icix= 4 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 76 -machinefile /tmp/5292.1.wp02m/machines -port 20292 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/users/jtomczak/wien2k/x -f FeSi lcore mixer: /home/users/jtomczak/wien2k/x -f FeSi mixer ------- LDA(charge) step 5 0 done --------- lapw0: /home/users/jtomczak/wien2k/x -f FeSi lapw0 lapw1 -c: /home/users/jtomczak/wien2k/x -f FeSi lapw1 -c ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [200000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'nOm': [100, 'num bos freq for vertex'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'SampleSusc': [0, '#bla'], 'nc': [[4, 5, 6, 7, 8], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nomv': [100, 'num ferm freq for vertex'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [60, '# Number of Matsubara frequency points sampled'], 'aom': [5, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [200000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [20.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [1000000000, '# How often to print out debug info'], 'Ud': [5.0, '# Coulomb repulsion for DC'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [100000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)']} /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 60 -t 800 case=FeSi, nom=60, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.76999080417399, 26.141367090631771, 26.539960424363031, 26.542280853744391, 26.13450566198382] Edc= [25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [1, 2, 3, 4, 5] icix= 4 cols= [1, 2, 3, 4, 5] --------- Computing eigenvalues --------- Running ---- ksum ---- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 76 -machinefile /tmp/5292.1.wp02m/machines -port 20292 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -env OMP_NUM_THREADS 1 ./dmft dmft0.def >> dmft0_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.01user 0.03system 2:00.90elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+144outputs (0major+1737minor)pagefaults 0swaps --------- Determine the chemical potential --------- Running ---- x_dmft.py ---- /home/users/jtomczak/dmft_w2k_111/bin/x_dmft.py mu DmftEnvironment: mpi_prefix.dat exists -- running in parallel mode. /opt/mpich2/intel/11.1/bin/mpiexec -n 76 -machinefile /tmp/5292.1.wp02m/machines -port 20292 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -env OMP_NUM_THREADS 1 case= FeSi root= /home/users/jtomczak/dmft_w2k_111/bin cixs= [1, 2, 3, 4] NOE= 72.0 opening FeSi.scf2 Ef= 11.0748971741 Found DMFT-mu= 11.0748601492 ... Found matsubara and processing imaginary axis ... 1 Large matsubara mesh of size 1999 was created Looking for the chemical potential. Starting from old_mu= 11.0748601492 EF= 11.0748601492 Charge 0 = 36.0000071238 EF= 10.9748601492 Charge 0 = 35.6893508285 (mu,dens)= 10.9748601492 -0.310649171462 (mu0,mu1), (dens0,dens1) 11.0748601492 10.9748601492 7.12377305234e-06 -0.310649171462 EF= 11.0748601492 Charge 0 = 36.0000071238 EF= 10.9748601492 Charge 0 = 35.6893508285 EF= 11.0748578561 Charge 0 = 36.0000001564 EF= 11.0748578046 Charge 0 = 36.0 EF= 11.0748578046 Charge 0 = 36.0 New chemical potential found at -2.34462214621e-06 -> Chemical potential becomes 11.0748578046 /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 60 -t 800 case=FeSi, nom=60, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.76999080417399, 26.141367090631771, 26.539960424363031, 26.542280853744391, 26.13450566198382] Edc= [25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [1, 2, 3, 4, 5] icix= 4 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 76 -machinefile /tmp/5292.1.wp02m/machines -port 20292 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.01user 0.01system 0:46.83elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+136outputs (0major+1752minor)pagefaults 0swaps /home/users/jtomczak/dmft_w2k_111/bin/sjoin.py -m 1.0 case=FeSi, indlt=FeSi.dlt?, outdlt=imp.?/Delta.imp, inE=FeSi.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], 3: [1, 2, 3, 4, 5], 4: [1, 2, 3, 4, 5]} allcols= [1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5] noccur= [4 4 4 4 4] icix=1 reading from: FeSi.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: FeSi.dlt2 cols= [1, 2, 3, 4, 5] icix=3 reading from: FeSi.dlt3 cols= [1, 2, 3, 4, 5] icix=4 reading from: FeSi.dlt4 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= [-27.02941113 -26.85109225 -26.98152529 -26.98342756 -26.84977797] Edc= [ 25.75 25.75 25.75 25.75 25.75] ncorr= 6.21241904144 /home/users/jtomczak/dmft_w2k_111/bin/sgather.py case=FeSi, 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], 3: [1, 2, 3, 4, 5], 4: [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= [25.770032027171041, 26.14123220779117, 26.539884426844012, 26.54242489734078, 26.134439477188] Edc= [25.75, 25.75, 25.75, 25.75, 25.75] /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 60 -t 800 case=FeSi, nom=60, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.770032027171041, 26.14123220779117, 26.539884426844012, 26.54242489734078, 26.134439477188] Edc= [25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [1, 2, 3, 4, 5] icix= 4 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 76 -machinefile /tmp/5292.1.wp02m/machines -port 20292 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/users/jtomczak/wien2k/x -f FeSi lcore mixer: /home/users/jtomczak/wien2k/x -f FeSi mixer ------- LDA(charge) step 0 1 done --------- lapw0: /home/users/jtomczak/wien2k/x -f FeSi lapw0 lapw1 -c: /home/users/jtomczak/wien2k/x -f FeSi lapw1 -c /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 60 -t 800 case=FeSi, nom=60, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.770032027171041, 26.14123220779117, 26.539884426844012, 26.54242489734078, 26.134439477188] Edc= [25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [1, 2, 3, 4, 5] icix= 4 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 76 -machinefile /tmp/5292.1.wp02m/machines -port 20292 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/users/jtomczak/wien2k/x -f FeSi lcore mixer: /home/users/jtomczak/wien2k/x -f FeSi mixer ------- LDA(charge) step 1 1 done --------- lapw0: /home/users/jtomczak/wien2k/x -f FeSi lapw0 lapw1 -c: /home/users/jtomczak/wien2k/x -f FeSi lapw1 -c /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 60 -t 800 case=FeSi, nom=60, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.770032027171041, 26.14123220779117, 26.539884426844012, 26.54242489734078, 26.134439477188] Edc= [25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [1, 2, 3, 4, 5] icix= 4 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 76 -machinefile /tmp/5292.1.wp02m/machines -port 20292 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/users/jtomczak/wien2k/x -f FeSi lcore mixer: /home/users/jtomczak/wien2k/x -f FeSi mixer ------- LDA(charge) step 2 1 done --------- lapw0: /home/users/jtomczak/wien2k/x -f FeSi lapw0 lapw1 -c: /home/users/jtomczak/wien2k/x -f FeSi lapw1 -c /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 60 -t 800 case=FeSi, nom=60, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.770032027171041, 26.14123220779117, 26.539884426844012, 26.54242489734078, 26.134439477188] Edc= [25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [1, 2, 3, 4, 5] icix= 4 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 76 -machinefile /tmp/5292.1.wp02m/machines -port 20292 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/users/jtomczak/wien2k/x -f FeSi lcore mixer: /home/users/jtomczak/wien2k/x -f FeSi mixer ------- LDA(charge) step 3 1 done --------- lapw0: /home/users/jtomczak/wien2k/x -f FeSi lapw0 lapw1 -c: /home/users/jtomczak/wien2k/x -f FeSi lapw1 -c /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 60 -t 800 case=FeSi, nom=60, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.770032027171041, 26.14123220779117, 26.539884426844012, 26.54242489734078, 26.134439477188] Edc= [25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [1, 2, 3, 4, 5] icix= 4 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 76 -machinefile /tmp/5292.1.wp02m/machines -port 20292 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/users/jtomczak/wien2k/x -f FeSi lcore mixer: /home/users/jtomczak/wien2k/x -f FeSi mixer ------- LDA(charge) step 4 1 done --------- lapw0: /home/users/jtomczak/wien2k/x -f FeSi lapw0 lapw1 -c: /home/users/jtomczak/wien2k/x -f FeSi lapw1 -c /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 60 -t 800 case=FeSi, nom=60, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.770032027171041, 26.14123220779117, 26.539884426844012, 26.54242489734078, 26.134439477188] Edc= [25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [1, 2, 3, 4, 5] icix= 4 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 76 -machinefile /tmp/5292.1.wp02m/machines -port 20292 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/users/jtomczak/wien2k/x -f FeSi lcore mixer: /home/users/jtomczak/wien2k/x -f FeSi mixer ------- LDA(charge) step 5 1 done --------- lapw0: /home/users/jtomczak/wien2k/x -f FeSi lapw0 lapw1 -c: /home/users/jtomczak/wien2k/x -f FeSi lapw1 -c ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [200000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'nOm': [100, 'num bos freq for vertex'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'SampleSusc': [0, '#bla'], 'nc': [[4, 5, 6, 7, 8], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nomv': [100, 'num ferm freq for vertex'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [60, '# Number of Matsubara frequency points sampled'], 'aom': [5, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [200000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [20.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [1000000000, '# How often to print out debug info'], 'Ud': [5.0, '# Coulomb repulsion for DC'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [100000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)']} /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 60 -t 800 case=FeSi, nom=60, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.770032027171041, 26.14123220779117, 26.539884426844012, 26.54242489734078, 26.134439477188] Edc= [25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [1, 2, 3, 4, 5] icix= 4 cols= [1, 2, 3, 4, 5] --------- Computing eigenvalues --------- Running ---- ksum ---- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 76 -machinefile /tmp/5292.1.wp02m/machines -port 20292 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -env OMP_NUM_THREADS 1 ./dmft dmft0.def >> dmft0_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.01user 0.02system 2:02.33elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+144outputs (0major+1745minor)pagefaults 0swaps --------- Determine the chemical potential --------- Running ---- x_dmft.py ---- /home/users/jtomczak/dmft_w2k_111/bin/x_dmft.py mu DmftEnvironment: mpi_prefix.dat exists -- running in parallel mode. /opt/mpich2/intel/11.1/bin/mpiexec -n 76 -machinefile /tmp/5292.1.wp02m/machines -port 20292 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -env OMP_NUM_THREADS 1 case= FeSi root= /home/users/jtomczak/dmft_w2k_111/bin cixs= [1, 2, 3, 4] NOE= 72.0 opening FeSi.scf2 Ef= 11.0743529464 Found DMFT-mu= 11.0743417032 ... Found matsubara and processing imaginary axis ... 1 Large matsubara mesh of size 1999 was created Looking for the chemical potential. Starting from old_mu= 11.0743417032 EF= 11.0743417032 Charge 0 = 35.9999835481 EF= 11.1743417032 Charge 0 = 36.3194122595 (mu,dens)= 11.1743417032 0.319412259464 (mu0,mu1), (dens0,dens1) 11.0743417032 11.1743417032 -1.64519166788e-05 0.319412259464 EF= 11.0743417032 Charge 0 = 35.9999835481 EF= 11.1743417032 Charge 0 = 36.3194122595 EF= 11.0743468536 Charge 0 = 35.9999991639 EF= 11.0743471293 Charge 0 = 36.0 EF= 11.0743471293 Charge 0 = 36.0 New chemical potential found at 5.42617425303e-06 -> Chemical potential becomes 11.0743471293 /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 60 -t 800 case=FeSi, nom=60, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.770032027171041, 26.14123220779117, 26.539884426844012, 26.54242489734078, 26.134439477188] Edc= [25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [1, 2, 3, 4, 5] icix= 4 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 76 -machinefile /tmp/5292.1.wp02m/machines -port 20292 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.01user 0.02system 0:46.85elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+136outputs (0major+1752minor)pagefaults 0swaps /home/users/jtomczak/dmft_w2k_111/bin/sjoin.py -m 1.0 case=FeSi, indlt=FeSi.dlt?, outdlt=imp.?/Delta.imp, inE=FeSi.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], 3: [1, 2, 3, 4, 5], 4: [1, 2, 3, 4, 5]} allcols= [1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5] noccur= [4 4 4 4 4] icix=1 reading from: FeSi.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: FeSi.dlt2 cols= [1, 2, 3, 4, 5] icix=3 reading from: FeSi.dlt3 cols= [1, 2, 3, 4, 5] icix=4 reading from: FeSi.dlt4 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= [-27.02891405 -26.85057153 -26.98102173 -26.98292364 -26.8492575 ] Edc= [ 25.75 25.75 25.75 25.75 25.75] ncorr= 6.2123248076 /home/users/jtomczak/dmft_w2k_111/bin/sgather.py case=FeSi, 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], 3: [1, 2, 3, 4, 5], 4: [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= [25.76941643104416, 26.140142066556258, 26.53910475899594, 26.541397918186629, 26.134524031040119] Edc= [25.75, 25.75, 25.75, 25.75, 25.75] /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 60 -t 800 case=FeSi, nom=60, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.76941643104416, 26.140142066556258, 26.53910475899594, 26.541397918186629, 26.134524031040119] Edc= [25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [1, 2, 3, 4, 5] icix= 4 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 76 -machinefile /tmp/5292.1.wp02m/machines -port 20292 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/users/jtomczak/wien2k/x -f FeSi lcore mixer: /home/users/jtomczak/wien2k/x -f FeSi mixer ------- LDA(charge) step 0 2 done --------- lapw0: /home/users/jtomczak/wien2k/x -f FeSi lapw0 lapw1 -c: /home/users/jtomczak/wien2k/x -f FeSi lapw1 -c /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 60 -t 800 case=FeSi, nom=60, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.76941643104416, 26.140142066556258, 26.53910475899594, 26.541397918186629, 26.134524031040119] Edc= [25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [1, 2, 3, 4, 5] icix= 4 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 76 -machinefile /tmp/5292.1.wp02m/machines -port 20292 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/users/jtomczak/wien2k/x -f FeSi lcore mixer: /home/users/jtomczak/wien2k/x -f FeSi mixer ------- LDA(charge) step 1 2 done --------- lapw0: /home/users/jtomczak/wien2k/x -f FeSi lapw0 lapw1 -c: /home/users/jtomczak/wien2k/x -f FeSi lapw1 -c /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 60 -t 800 case=FeSi, nom=60, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.76941643104416, 26.140142066556258, 26.53910475899594, 26.541397918186629, 26.134524031040119] Edc= [25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [1, 2, 3, 4, 5] icix= 4 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 76 -machinefile /tmp/5292.1.wp02m/machines -port 20292 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/users/jtomczak/wien2k/x -f FeSi lcore mixer: /home/users/jtomczak/wien2k/x -f FeSi mixer ------- LDA(charge) step 2 2 done --------- lapw0: /home/users/jtomczak/wien2k/x -f FeSi lapw0 lapw1 -c: /home/users/jtomczak/wien2k/x -f FeSi lapw1 -c /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 60 -t 800 case=FeSi, nom=60, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.76941643104416, 26.140142066556258, 26.53910475899594, 26.541397918186629, 26.134524031040119] Edc= [25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [1, 2, 3, 4, 5] icix= 4 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 76 -machinefile /tmp/5292.1.wp02m/machines -port 20292 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/users/jtomczak/wien2k/x -f FeSi lcore mixer: /home/users/jtomczak/wien2k/x -f FeSi mixer ------- LDA(charge) step 3 2 done --------- lapw0: /home/users/jtomczak/wien2k/x -f FeSi lapw0 lapw1 -c: /home/users/jtomczak/wien2k/x -f FeSi lapw1 -c /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 60 -t 800 case=FeSi, nom=60, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.76941643104416, 26.140142066556258, 26.53910475899594, 26.541397918186629, 26.134524031040119] Edc= [25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [1, 2, 3, 4, 5] icix= 4 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 76 -machinefile /tmp/5292.1.wp02m/machines -port 20292 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/users/jtomczak/wien2k/x -f FeSi lcore mixer: /home/users/jtomczak/wien2k/x -f FeSi mixer ------- LDA(charge) step 4 2 done --------- lapw0: /home/users/jtomczak/wien2k/x -f FeSi lapw0 lapw1 -c: /home/users/jtomczak/wien2k/x -f FeSi lapw1 -c /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 60 -t 800 case=FeSi, nom=60, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.76941643104416, 26.140142066556258, 26.53910475899594, 26.541397918186629, 26.134524031040119] Edc= [25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [1, 2, 3, 4, 5] icix= 4 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 76 -machinefile /tmp/5292.1.wp02m/machines -port 20292 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/users/jtomczak/wien2k/x -f FeSi lcore mixer: /home/users/jtomczak/wien2k/x -f FeSi mixer ------- LDA(charge) step 5 2 done --------- lapw0: /home/users/jtomczak/wien2k/x -f FeSi lapw0 lapw1 -c: /home/users/jtomczak/wien2k/x -f FeSi lapw1 -c ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [200000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'nOm': [100, 'num bos freq for vertex'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'SampleSusc': [0, '#bla'], 'nc': [[4, 5, 6, 7, 8], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nomv': [100, 'num ferm freq for vertex'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [60, '# Number of Matsubara frequency points sampled'], 'aom': [5, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [200000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [20.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [1000000000, '# How often to print out debug info'], 'Ud': [5.0, '# Coulomb repulsion for DC'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [100000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)']} /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 60 -t 800 case=FeSi, nom=60, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.76941643104416, 26.140142066556258, 26.53910475899594, 26.541397918186629, 26.134524031040119] Edc= [25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [1, 2, 3, 4, 5] icix= 4 cols= [1, 2, 3, 4, 5] --------- Computing eigenvalues --------- Running ---- ksum ---- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 76 -machinefile /tmp/5292.1.wp02m/machines -port 20292 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -env OMP_NUM_THREADS 1 ./dmft dmft0.def >> dmft0_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.00user 0.04system 2:00.84elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+144outputs (0major+1737minor)pagefaults 0swaps --------- Determine the chemical potential --------- Running ---- x_dmft.py ---- /home/users/jtomczak/dmft_w2k_111/bin/x_dmft.py mu DmftEnvironment: mpi_prefix.dat exists -- running in parallel mode. /opt/mpich2/intel/11.1/bin/mpiexec -n 76 -machinefile /tmp/5292.1.wp02m/machines -port 20292 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -env OMP_NUM_THREADS 1 case= FeSi root= /home/users/jtomczak/dmft_w2k_111/bin cixs= [1, 2, 3, 4] NOE= 72.0 opening FeSi.scf2 Ef= 11.0740808326 Found DMFT-mu= 11.074078477 ... Found matsubara and processing imaginary axis ... 1 Large matsubara mesh of size 1999 was created Looking for the chemical potential. Starting from old_mu= 11.074078477 EF= 11.074078477 Charge 0 = 35.999985521 EF= 11.174078477 Charge 0 = 36.3198758329 (mu,dens)= 11.174078477 0.319875832945 (mu0,mu1), (dens0,dens1) 11.074078477 11.174078477 -1.44789898542e-05 0.319875832945 EF= 11.074078477 Charge 0 = 35.999985521 EF= 11.174078477 Charge 0 = 36.3198758329 EF= 11.0740830033 Charge 0 = 35.9999992512 EF= 11.0740832501 Charge 0 = 36.0 EF= 11.0740832501 Charge 0 = 36.0 New chemical potential found at 4.77309814606e-06 -> Chemical potential becomes 11.0740832501 /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 60 -t 800 case=FeSi, nom=60, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.76941643104416, 26.140142066556258, 26.53910475899594, 26.541397918186629, 26.134524031040119] Edc= [25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [1, 2, 3, 4, 5] icix= 4 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 76 -machinefile /tmp/5292.1.wp02m/machines -port 20292 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.02user 0.03system 0:46.66elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+136outputs (0major+1752minor)pagefaults 0swaps /home/users/jtomczak/dmft_w2k_111/bin/sjoin.py -m 1.0 case=FeSi, indlt=FeSi.dlt?, outdlt=imp.?/Delta.imp, inE=FeSi.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], 3: [1, 2, 3, 4, 5], 4: [1, 2, 3, 4, 5]} allcols= [1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5] noccur= [4 4 4 4 4] icix=1 reading from: FeSi.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: FeSi.dlt2 cols= [1, 2, 3, 4, 5] icix=3 reading from: FeSi.dlt3 cols= [1, 2, 3, 4, 5] icix=4 reading from: FeSi.dlt4 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= [-27.02814614 -26.8504964 -26.98044735 -26.98234941 -26.84918253] Edc= [ 25.75 25.75 25.75 25.75 25.75] ncorr= 6.21235489434 /home/users/jtomczak/dmft_w2k_111/bin/sgather.py case=FeSi, 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], 3: [1, 2, 3, 4, 5], 4: [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= [25.76860525034845, 26.139836944183589, 26.539044779936969, 26.541801145121401, 26.133846831282931] Edc= [25.75, 25.75, 25.75, 25.75, 25.75] /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 60 -t 800 case=FeSi, nom=60, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.76860525034845, 26.139836944183589, 26.539044779936969, 26.541801145121401, 26.133846831282931] Edc= [25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [1, 2, 3, 4, 5] icix= 4 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 76 -machinefile /tmp/5292.1.wp02m/machines -port 20292 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/users/jtomczak/wien2k/x -f FeSi lcore mixer: /home/users/jtomczak/wien2k/x -f FeSi mixer ------- LDA(charge) step 0 3 done --------- lapw0: /home/users/jtomczak/wien2k/x -f FeSi lapw0 lapw1 -c: /home/users/jtomczak/wien2k/x -f FeSi lapw1 -c /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 60 -t 800 case=FeSi, nom=60, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.76860525034845, 26.139836944183589, 26.539044779936969, 26.541801145121401, 26.133846831282931] Edc= [25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [1, 2, 3, 4, 5] icix= 4 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 76 -machinefile /tmp/5292.1.wp02m/machines -port 20292 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/users/jtomczak/wien2k/x -f FeSi lcore mixer: /home/users/jtomczak/wien2k/x -f FeSi mixer ------- LDA(charge) step 1 3 done --------- lapw0: /home/users/jtomczak/wien2k/x -f FeSi lapw0 lapw1 -c: /home/users/jtomczak/wien2k/x -f FeSi lapw1 -c /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 60 -t 800 case=FeSi, nom=60, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.76860525034845, 26.139836944183589, 26.539044779936969, 26.541801145121401, 26.133846831282931] Edc= [25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [1, 2, 3, 4, 5] icix= 4 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 76 -machinefile /tmp/5292.1.wp02m/machines -port 20292 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/users/jtomczak/wien2k/x -f FeSi lcore mixer: /home/users/jtomczak/wien2k/x -f FeSi mixer ------- LDA(charge) step 2 3 done --------- lapw0: /home/users/jtomczak/wien2k/x -f FeSi lapw0 lapw1 -c: /home/users/jtomczak/wien2k/x -f FeSi lapw1 -c /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 60 -t 800 case=FeSi, nom=60, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.76860525034845, 26.139836944183589, 26.539044779936969, 26.541801145121401, 26.133846831282931] Edc= [25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [1, 2, 3, 4, 5] icix= 4 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 76 -machinefile /tmp/5292.1.wp02m/machines -port 20292 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/users/jtomczak/wien2k/x -f FeSi lcore mixer: /home/users/jtomczak/wien2k/x -f FeSi mixer ------- LDA(charge) step 3 3 done --------- lapw0: /home/users/jtomczak/wien2k/x -f FeSi lapw0 lapw1 -c: /home/users/jtomczak/wien2k/x -f FeSi lapw1 -c /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 60 -t 800 case=FeSi, nom=60, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.76860525034845, 26.139836944183589, 26.539044779936969, 26.541801145121401, 26.133846831282931] Edc= [25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [1, 2, 3, 4, 5] icix= 4 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 76 -machinefile /tmp/5292.1.wp02m/machines -port 20292 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/users/jtomczak/wien2k/x -f FeSi lcore mixer: /home/users/jtomczak/wien2k/x -f FeSi mixer ------- LDA(charge) step 4 3 done --------- lapw0: /home/users/jtomczak/wien2k/x -f FeSi lapw0 lapw1 -c: /home/users/jtomczak/wien2k/x -f FeSi lapw1 -c /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 60 -t 800 case=FeSi, nom=60, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.76860525034845, 26.139836944183589, 26.539044779936969, 26.541801145121401, 26.133846831282931] Edc= [25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [1, 2, 3, 4, 5] icix= 4 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 76 -machinefile /tmp/5292.1.wp02m/machines -port 20292 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/users/jtomczak/wien2k/x -f FeSi lcore mixer: /home/users/jtomczak/wien2k/x -f FeSi mixer ------- LDA(charge) step 5 3 done --------- lapw0: /home/users/jtomczak/wien2k/x -f FeSi lapw0 lapw1 -c: /home/users/jtomczak/wien2k/x -f FeSi lapw1 -c ********------ parameter change ------*********** iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [200000000, '# How often to print out info'], 'PChangeOrder': [0.90000000000000002, '# Ratio between trial steps: add-remove-a-kink / move-a-kink'], 'cx': [0.0, '# Spin-orbit'], 'sderiv': [0.02, '# Maximum derivative mismatch accepted for tail concatenation'], 'nOm': [100, 'num bos freq for vertex'], 'CleanUpdate': [100000, '# How often to make clean update'], 'minM': [1e-10, '# The smallest allowed value for the atomic trace'], 'SampleSusc': [0, '#bla'], 'nc': [[4, 5, 6, 7, 8], '# Impurity occupancies'], 'minD': [1e-10, '# The smallest allowed value for the determinant'], 'ChooseRandom': [0.80000000000000004, '# How often to choose kink in random bath and how often in those with less kinks'], 'Ncorrect': [-1, '# Which baths should not be corrected'], 'nomv': [100, 'num ferm freq for vertex'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [60, '# Number of Matsubara frequency points sampled'], 'aom': [5, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [200000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [20.0, '# Inverse temperature'], 'U': [5.0, '# Coulomb repulsion (F0)'], 'GlobalFlip': [10000, '# How often to try a global flip'], 'Naver': [1000000000, '# How often to print out debug info'], 'Ud': [5.0, '# Coulomb repulsion for DC'], 'Nmax': [2000, '# Maximum perturbation order allowed'], 'exe': ['ctqmc', '# Name of the executable'], 'warmup': [100000, '# Warmup number of QMC steps'], 'SampleGtau': [1000, '# How often to update G(tau)']} /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 60 -t 800 case=FeSi, nom=60, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.76860525034845, 26.139836944183589, 26.539044779936969, 26.541801145121401, 26.133846831282931] Edc= [25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [1, 2, 3, 4, 5] icix= 4 cols= [1, 2, 3, 4, 5] --------- Computing eigenvalues --------- Running ---- ksum ---- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 76 -machinefile /tmp/5292.1.wp02m/machines -port 20292 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -env OMP_NUM_THREADS 1 ./dmft dmft0.def >> dmft0_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.04user 0.05system 2:02.63elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+144outputs (0major+1737minor)pagefaults 0swaps --------- Determine the chemical potential --------- Running ---- x_dmft.py ---- /home/users/jtomczak/dmft_w2k_111/bin/x_dmft.py mu DmftEnvironment: mpi_prefix.dat exists -- running in parallel mode. /opt/mpich2/intel/11.1/bin/mpiexec -n 76 -machinefile /tmp/5292.1.wp02m/machines -port 20292 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -env OMP_NUM_THREADS 1 case= FeSi root= /home/users/jtomczak/dmft_w2k_111/bin cixs= [1, 2, 3, 4] NOE= 72.0 opening FeSi.scf2 Ef= 11.0740808326 Found DMFT-mu= 11.0741471538 ... Found matsubara and processing imaginary axis ... 1 Large matsubara mesh of size 1999 was created Looking for the chemical potential. Starting from old_mu= 11.0741471538 EF= 11.0741471538 Charge 0 = 35.9999899188 EF= 11.1741471538 Charge 0 = 36.3192774459 (mu,dens)= 11.1741471538 0.319277445859 (mu0,mu1), (dens0,dens1) 11.0741471538 11.1741471538 -1.00812161676e-05 0.319277445859 EF= 11.0741471538 Charge 0 = 35.9999899188 EF= 11.1741471538 Charge 0 = 36.3192774459 EF= 11.0741503112 Charge 0 = 35.9999994817 EF= 11.0741504824 Charge 0 = 36.0 EF= 11.0741504824 Charge 0 = 36.0 New chemical potential found at 3.32854655483e-06 -> Chemical potential becomes 11.0741504824 /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 60 -t 800 case=FeSi, nom=60, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.76860525034845, 26.139836944183589, 26.539044779936969, 26.541801145121401, 26.133846831282931] Edc= [25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [1, 2, 3, 4, 5] icix= 4 cols= [1, 2, 3, 4, 5] Running ---- ksum ----- /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 76 -machinefile /tmp/5292.1.wp02m/machines -port 20292 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END DMFT END 0.02user 0.02system 0:52.64elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+136outputs (0major+1753minor)pagefaults 0swaps /home/users/jtomczak/dmft_w2k_111/bin/sjoin.py -m 1.0 case=FeSi, indlt=FeSi.dlt?, outdlt=imp.?/Delta.imp, inE=FeSi.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], 3: [1, 2, 3, 4, 5], 4: [1, 2, 3, 4, 5]} allcols= [1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5] noccur= [4 4 4 4 4] icix=1 reading from: FeSi.dlt1 cols= [1, 2, 3, 4, 5] icix=2 reading from: FeSi.dlt2 cols= [1, 2, 3, 4, 5] icix=3 reading from: FeSi.dlt3 cols= [1, 2, 3, 4, 5] icix=4 reading from: FeSi.dlt4 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= [-27.02754886 -26.85082191 -26.9800717 -26.98197393 -26.84950773] Edc= [ 25.75 25.75 25.75 25.75 25.75] ncorr= 6.21192100767 /home/users/jtomczak/dmft_w2k_111/bin/sgather.py case=FeSi, 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], 3: [1, 2, 3, 4, 5], 4: [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= [25.76868750664369, 26.14023511717134, 26.537939747106741, 26.54070472395647, 26.132635986671978] Edc= [25.75, 25.75, 25.75, 25.75, 25.75] /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 60 -t 800 case=FeSi, nom=60, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.76868750664369, 26.14023511717134, 26.537939747106741, 26.54070472395647, 26.132635986671978] Edc= [25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [1, 2, 3, 4, 5] icix= 4 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 76 -machinefile /tmp/5292.1.wp02m/machines -port 20292 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/users/jtomczak/wien2k/x -f FeSi lcore mixer: /home/users/jtomczak/wien2k/x -f FeSi mixer ------- LDA(charge) step 0 4 done --------- lapw0: /home/users/jtomczak/wien2k/x -f FeSi lapw0 lapw1 -c: /home/users/jtomczak/wien2k/x -f FeSi lapw1 -c /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 60 -t 800 case=FeSi, nom=60, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.76868750664369, 26.14023511717134, 26.537939747106741, 26.54070472395647, 26.132635986671978] Edc= [25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [1, 2, 3, 4, 5] icix= 4 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 76 -machinefile /tmp/5292.1.wp02m/machines -port 20292 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/users/jtomczak/wien2k/x -f FeSi lcore mixer: /home/users/jtomczak/wien2k/x -f FeSi mixer ------- LDA(charge) step 1 4 done --------- lapw0: /home/users/jtomczak/wien2k/x -f FeSi lapw0 lapw1 -c: /home/users/jtomczak/wien2k/x -f FeSi lapw1 -c /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 60 -t 800 case=FeSi, nom=60, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.76868750664369, 26.14023511717134, 26.537939747106741, 26.54070472395647, 26.132635986671978] Edc= [25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [1, 2, 3, 4, 5] icix= 4 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 76 -machinefile /tmp/5292.1.wp02m/machines -port 20292 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/users/jtomczak/wien2k/x -f FeSi lcore mixer: /home/users/jtomczak/wien2k/x -f FeSi mixer ------- LDA(charge) step 2 4 done --------- lapw0: /home/users/jtomczak/wien2k/x -f FeSi lapw0 lapw1 -c: /home/users/jtomczak/wien2k/x -f FeSi lapw1 -c /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 60 -t 800 case=FeSi, nom=60, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.76868750664369, 26.14023511717134, 26.537939747106741, 26.54070472395647, 26.132635986671978] Edc= [25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [1, 2, 3, 4, 5] icix= 4 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 76 -machinefile /tmp/5292.1.wp02m/machines -port 20292 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/users/jtomczak/wien2k/x -f FeSi lcore mixer: /home/users/jtomczak/wien2k/x -f FeSi mixer ------- LDA(charge) step 3 4 done --------- lapw0: /home/users/jtomczak/wien2k/x -f FeSi lapw0 lapw1 -c: /home/users/jtomczak/wien2k/x -f FeSi lapw1 -c /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 60 -t 800 case=FeSi, nom=60, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.76868750664369, 26.14023511717134, 26.537939747106741, 26.54070472395647, 26.132635986671978] Edc= [25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [1, 2, 3, 4, 5] icix= 4 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 76 -machinefile /tmp/5292.1.wp02m/machines -port 20292 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/users/jtomczak/wien2k/x -f FeSi lcore mixer: /home/users/jtomczak/wien2k/x -f FeSi mixer ------- LDA(charge) step 4 4 done --------- lapw0: /home/users/jtomczak/wien2k/x -f FeSi lapw0 lapw1 -c: /home/users/jtomczak/wien2k/x -f FeSi lapw1 -c /home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 60 -t 800 case=FeSi, nom=60, ntail=800, insig=sig.inp, outsig=sig.inp[1-n] s_oo= [25.76868750664369, 26.14023511717134, 26.537939747106741, 26.54070472395647, 26.132635986671978] Edc= [25.75, 25.75, 25.75, 25.75, 25.75] ..... Creating logarithmic mesh ..... Going over all correlated blocks icix= 1 cols= [1, 2, 3, 4, 5] icix= 2 cols= [1, 2, 3, 4, 5] icix= 3 cols= [1, 2, 3, 4, 5] icix= 4 cols= [1, 2, 3, 4, 5] dmft2: /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec -n 76 -machinefile /tmp/5292.1.wp02m/machines -port 20292 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out lcore: /home/users/jtomczak/wien2k/x -f FeSi lcore mixer: /home/users/jtomczak/wien2k/x -f FeSi mixer ------- LDA(charge) step 5 4 done --------- lapw0: /home/users/jtomczak/wien2k/x -f FeSi lapw0 lapw1 -c: /home/users/jtomczak/wien2k/x -f FeSi lapw1 -c