********------ parameter change ------***********
ntail = 800
********------ parameter change ------***********
finish = 10
********------ 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': [400000000, '# 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': [63, '# 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': [400000000, '# 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 = <open file 'dmft_info.out', mode 'w' at 0xcca938>
***** 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 63 -t 800
case=FeSi, nom=63, ntail=800, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [25.77096749888068, 26.141673794808721, 26.539860460187469, 26.542752919240389, 26.135272041527429]
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 47  -machinefile /tmp/8102.1.wp04/machines -port 23102 -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
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0.01user 0.02system 1:00.38elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k
0inputs+96outputs (0major+1276minor)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 47  -machinefile /tmp/8102.1.wp04/machines -port 23102 -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= 11.075033231
Found DMFT-mu= 11.0749906669
... Found matsubara and processing imaginary axis ... 1
Large matsubara mesh of size 1999 was created
Looking for the chemical potential. Starting from old_mu= 11.0749906669
EF= 11.0749906669 Charge  0 = 36.0000000313
EF= 11.0748906669 Charge  0 = 35.9996968035
EF= 11.0750906669 Charge  0 = 36.0003032732
EF= 11.0749906543 Charge  0 = 35.9999999929
EF= 11.0749906566 Charge  0 = 36.0
New chemical potential found at  -1.03299004905e-08  -> Chemical potential becomes  11.0749906566

/home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 63 -t 800
case=FeSi, nom=63, ntail=800, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [25.77096749888068, 26.141673794808721, 26.539860460187469, 26.542752919240389, 26.135272041527429]
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 47  -machinefile /tmp/8102.1.wp04/machines -port 23102 -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
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0.00user 0.04system 0:45.05elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k
0inputs+104outputs (0major+1276minor)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= [-27.02956995 -26.8519382  -26.98175647 -26.98359924 -26.85059348]
Edc= [ 25.75  25.75  25.75  25.75  25.75]
ncorr= 6.21249189599
/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= [25.770991227731869, 26.14160715724454, 26.539772902486209, 26.542618825218611, 26.135425692504]
Edc= [25.75, 25.75, 25.75, 25.75, 25.75]

/home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 63 -t 800
case=FeSi, nom=63, ntail=800, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [25.770991227731869, 26.14160715724454, 26.539772902486209, 26.542618825218611, 26.135425692504]
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 47  -machinefile /tmp/8102.1.wp04/machines -port 23102 -env LD_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 63 -t 800
case=FeSi, nom=63, ntail=800, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [25.770991227731869, 26.14160715724454, 26.539772902486209, 26.542618825218611, 26.135425692504]
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 47  -machinefile /tmp/8102.1.wp04/machines -port 23102 -env LD_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 63 -t 800
case=FeSi, nom=63, ntail=800, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [25.770991227731869, 26.14160715724454, 26.539772902486209, 26.542618825218611, 26.135425692504]
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 47  -machinefile /tmp/8102.1.wp04/machines -port 23102 -env LD_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 63 -t 800
case=FeSi, nom=63, ntail=800, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [25.770991227731869, 26.14160715724454, 26.539772902486209, 26.542618825218611, 26.135425692504]
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 47  -machinefile /tmp/8102.1.wp04/machines -port 23102 -env LD_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 63 -t 800
case=FeSi, nom=63, ntail=800, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [25.770991227731869, 26.14160715724454, 26.539772902486209, 26.542618825218611, 26.135425692504]
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 47  -machinefile /tmp/8102.1.wp04/machines -port 23102 -env LD_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 

********------ parameter change ------***********
iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [400000000, '# 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': [63, '# 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': [400000000, '# 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 63 -t 800
case=FeSi, nom=63, ntail=800, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [25.770991227731869, 26.14160715724454, 26.539772902486209, 26.542618825218611, 26.135425692504]
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 47  -machinefile /tmp/8102.1.wp04/machines -port 23102 -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
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0.00user 0.02system 0:55.36elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k
0inputs+96outputs (0major+1276minor)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 47  -machinefile /tmp/8102.1.wp04/machines -port 23102 -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= 11.0751692879
Found DMFT-mu= 11.0751469443
... Found matsubara and processing imaginary axis ... 1
Large matsubara mesh of size 1999 was created
Looking for the chemical potential. Starting from old_mu= 11.0751469443
EF= 11.0751469443 Charge  0 = 36.0000030732
EF= 10.9751469443 Charge  0 = 35.6894500492
(mu,dens)= 10.9751469443 -0.310549950825
(mu0,mu1), (dens0,dens1) 11.0751469443 10.9751469443 3.0731738363e-06 -0.310549950825
EF= 11.0751469443 Charge  0 = 36.0000030732
EF= 10.9751469443 Charge  0 = 35.6894500492
EF= 11.0751459547 Charge  0 = 36.0000000668
EF= 11.0751459327 Charge  0 = 36.0
EF= 11.0751459327 Charge  0 = 36.0
New chemical potential found at  -1.01157839616e-06  -> Chemical potential becomes  11.0751459327

/home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 63 -t 800
case=FeSi, nom=63, ntail=800, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [25.770991227731869, 26.14160715724454, 26.539772902486209, 26.542618825218611, 26.135425692504]
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 47  -machinefile /tmp/8102.1.wp04/machines -port 23102 -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
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 DMFT END
 DMFT END
 DMFT END
0.00user 0.02system 0:47.17elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k
0inputs+112outputs (0major+1276minor)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= [-27.0299617  -26.85150426 -26.98195363 -26.98379634 -26.85015965]
Edc= [ 25.75  25.75  25.75  25.75  25.75]
ncorr= 6.21273315639
/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= [25.7707737489796, 26.14182685869352, 26.54024954023938, 26.542550233263331, 26.135243753855399]
Edc= [25.75, 25.75, 25.75, 25.75, 25.75]

/home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 63 -t 800
case=FeSi, nom=63, ntail=800, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [25.7707737489796, 26.14182685869352, 26.54024954023938, 26.542550233263331, 26.135243753855399]
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 47  -machinefile /tmp/8102.1.wp04/machines -port 23102 -env LD_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 63 -t 800
case=FeSi, nom=63, ntail=800, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [25.7707737489796, 26.14182685869352, 26.54024954023938, 26.542550233263331, 26.135243753855399]
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 47  -machinefile /tmp/8102.1.wp04/machines -port 23102 -env LD_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 63 -t 800
case=FeSi, nom=63, ntail=800, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [25.7707737489796, 26.14182685869352, 26.54024954023938, 26.542550233263331, 26.135243753855399]
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 47  -machinefile /tmp/8102.1.wp04/machines -port 23102 -env LD_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 63 -t 800
case=FeSi, nom=63, ntail=800, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [25.7707737489796, 26.14182685869352, 26.54024954023938, 26.542550233263331, 26.135243753855399]
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 47  -machinefile /tmp/8102.1.wp04/machines -port 23102 -env LD_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 63 -t 800
case=FeSi, nom=63, ntail=800, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [25.7707737489796, 26.14182685869352, 26.54024954023938, 26.542550233263331, 26.135243753855399]
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 47  -machinefile /tmp/8102.1.wp04/machines -port 23102 -env LD_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 63 -t 800
case=FeSi, nom=63, ntail=800, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [25.7707737489796, 26.14182685869352, 26.54024954023938, 26.542550233263331, 26.135243753855399]
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 47  -machinefile /tmp/8102.1.wp04/machines -port 23102 -env LD_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': [400000000, '# 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': [63, '# 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': [400000000, '# 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 63 -t 800
case=FeSi, nom=63, ntail=800, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [25.7707737489796, 26.14182685869352, 26.54024954023938, 26.542550233263331, 26.135243753855399]
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 47  -machinefile /tmp/8102.1.wp04/machines -port 23102 -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
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 DMFT END
 DMFT END
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 DMFT END
 DMFT END
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 DMFT END
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 DMFT END
0.00user 0.04system 0:54.64elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k
0inputs+104outputs (0major+1276minor)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 47  -machinefile /tmp/8102.1.wp04/machines -port 23102 -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= 11.0755774587
Found DMFT-mu= 11.0756056005
... Found matsubara and processing imaginary axis ... 1
Large matsubara mesh of size 1999 was created
Looking for the chemical potential. Starting from old_mu= 11.0756056005
EF= 11.0756056005 Charge  0 = 36.0000302243
EF= 10.9756056005 Charge  0 = 35.6894654238
(mu,dens)= 10.9756056005 -0.310534576243
(mu0,mu1), (dens0,dens1) 11.0756056005 10.9756056005 3.02242601933e-05 -0.310534576243
EF= 11.0756056005 Charge  0 = 36.0000302243
EF= 10.9756056005 Charge  0 = 35.6894654238
EF= 11.0755958685 Charge  0 = 36.0000006538
EF= 11.0755956533 Charge  0 = 36.0
EF= 11.0755956533 Charge  0 = 36.0
New chemical potential found at  -9.94720875802e-06  -> Chemical potential becomes  11.0755956533

/home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 63 -t 800
case=FeSi, nom=63, ntail=800, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [25.7707737489796, 26.14182685869352, 26.54024954023938, 26.542550233263331, 26.135243753855399]
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 47  -machinefile /tmp/8102.1.wp04/machines -port 23102 -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
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 DMFT END
 DMFT END
 DMFT END
0.00user 0.02system 0:44.62elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k
0inputs+112outputs (0major+1277minor)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= [-27.03042403 -26.8519853  -26.98241871 -26.98426144 -26.85064068]
Edc= [ 25.75  25.75  25.75  25.75  25.75]
ncorr= 6.2129300475
/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= [25.771429598184689, 26.142090874012531, 26.540189872807659, 26.542865045058381, 26.135692799697601]
Edc= [25.75, 25.75, 25.75, 25.75, 25.75]

/home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 63 -t 800
case=FeSi, nom=63, ntail=800, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [25.771429598184689, 26.142090874012531, 26.540189872807659, 26.542865045058381, 26.135692799697601]
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 47  -machinefile /tmp/8102.1.wp04/machines -port 23102 -env LD_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 63 -t 800
case=FeSi, nom=63, ntail=800, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [25.771429598184689, 26.142090874012531, 26.540189872807659, 26.542865045058381, 26.135692799697601]
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 47  -machinefile /tmp/8102.1.wp04/machines -port 23102 -env LD_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 63 -t 800
case=FeSi, nom=63, ntail=800, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [25.771429598184689, 26.142090874012531, 26.540189872807659, 26.542865045058381, 26.135692799697601]
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 47  -machinefile /tmp/8102.1.wp04/machines -port 23102 -env LD_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 63 -t 800
case=FeSi, nom=63, ntail=800, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [25.771429598184689, 26.142090874012531, 26.540189872807659, 26.542865045058381, 26.135692799697601]
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 47  -machinefile /tmp/8102.1.wp04/machines -port 23102 -env LD_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 63 -t 800
case=FeSi, nom=63, ntail=800, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [25.771429598184689, 26.142090874012531, 26.540189872807659, 26.542865045058381, 26.135692799697601]
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 47  -machinefile /tmp/8102.1.wp04/machines -port 23102 -env LD_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 63 -t 800
case=FeSi, nom=63, ntail=800, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [25.771429598184689, 26.142090874012531, 26.540189872807659, 26.542865045058381, 26.135692799697601]
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 47  -machinefile /tmp/8102.1.wp04/machines -port 23102 -env LD_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': [400000000, '# 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': [63, '# 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': [400000000, '# 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 63 -t 800
case=FeSi, nom=63, ntail=800, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [25.771429598184689, 26.142090874012531, 26.540189872807659, 26.542865045058381, 26.135692799697601]
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 47  -machinefile /tmp/8102.1.wp04/machines -port 23102 -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
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 DMFT END
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 DMFT END
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 DMFT END
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 DMFT END
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 DMFT END
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 DMFT END
 DMFT END
 DMFT END
 DMFT END
 DMFT END
0.00user 0.02system 0:55.09elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k
0inputs+96outputs (0major+1275minor)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 47  -machinefile /tmp/8102.1.wp04/machines -port 23102 -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= 11.0762577433
Found DMFT-mu= 11.076226023
... Found matsubara and processing imaginary axis ... 1
Large matsubara mesh of size 1999 was created
Looking for the chemical potential. Starting from old_mu= 11.076226023
EF= 11.076226023 Charge  0 = 36.0000072826
EF= 10.976226023 Charge  0 = 35.6897951118
(mu,dens)= 10.976226023 -0.310204888215
(mu0,mu1), (dens0,dens1) 11.076226023 10.976226023 7.28257835192e-06 -0.310204888215
EF= 11.076226023 Charge  0 = 36.0000072826
EF= 10.976226023 Charge  0 = 35.6897951118
EF= 11.0762236754 Charge  0 = 36.0000001542
EF= 11.0762236246 Charge  0 = 36.0
EF= 11.0762236246 Charge  0 = 36.0
New chemical potential found at  -2.39840066563e-06  -> Chemical potential becomes  11.0762236246

/home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 63 -t 800
case=FeSi, nom=63, ntail=800, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [25.771429598184689, 26.142090874012531, 26.540189872807659, 26.542865045058381, 26.135692799697601]
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 47  -machinefile /tmp/8102.1.wp04/machines -port 23102 -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
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 DMFT END
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 DMFT END
0.02user 0.02system 0:44.74elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k
0inputs+104outputs (0major+1275minor)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= [-27.03115018 -26.8527301  -26.98312891 -26.98497163 -26.85138543]
Edc= [ 25.75  25.75  25.75  25.75  25.75]
ncorr= 6.21283103998
/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= [25.772225994651318, 26.142782281732181, 26.541310312861899, 26.543736186092399, 26.136454439795461]
Edc= [25.75, 25.75, 25.75, 25.75, 25.75]

/home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 63 -t 800
case=FeSi, nom=63, ntail=800, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [25.772225994651318, 26.142782281732181, 26.541310312861899, 26.543736186092399, 26.136454439795461]
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 47  -machinefile /tmp/8102.1.wp04/machines -port 23102 -env LD_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 63 -t 800
case=FeSi, nom=63, ntail=800, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [25.772225994651318, 26.142782281732181, 26.541310312861899, 26.543736186092399, 26.136454439795461]
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 47  -machinefile /tmp/8102.1.wp04/machines -port 23102 -env LD_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 63 -t 800
case=FeSi, nom=63, ntail=800, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [25.772225994651318, 26.142782281732181, 26.541310312861899, 26.543736186092399, 26.136454439795461]
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 47  -machinefile /tmp/8102.1.wp04/machines -port 23102 -env LD_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 63 -t 800
case=FeSi, nom=63, ntail=800, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [25.772225994651318, 26.142782281732181, 26.541310312861899, 26.543736186092399, 26.136454439795461]
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 47  -machinefile /tmp/8102.1.wp04/machines -port 23102 -env LD_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 63 -t 800
case=FeSi, nom=63, ntail=800, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [25.772225994651318, 26.142782281732181, 26.541310312861899, 26.543736186092399, 26.136454439795461]
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 47  -machinefile /tmp/8102.1.wp04/machines -port 23102 -env LD_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 63 -t 800
case=FeSi, nom=63, ntail=800, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [25.772225994651318, 26.142782281732181, 26.541310312861899, 26.543736186092399, 26.136454439795461]
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 47  -machinefile /tmp/8102.1.wp04/machines -port 23102 -env LD_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': [400000000, '# 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': [63, '# 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': [400000000, '# 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 63 -t 800
case=FeSi, nom=63, ntail=800, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [25.772225994651318, 26.142782281732181, 26.541310312861899, 26.543736186092399, 26.136454439795461]
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 47  -machinefile /tmp/8102.1.wp04/machines -port 23102 -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
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 DMFT END
 DMFT END
 DMFT END
0.00user 0.02system 0:54.51elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k
0inputs+104outputs (0major+1275minor)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 47  -machinefile /tmp/8102.1.wp04/machines -port 23102 -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= 11.0765298571
Found DMFT-mu= 11.0765353266
... Found matsubara and processing imaginary axis ... 1
Large matsubara mesh of size 1999 was created
Looking for the chemical potential. Starting from old_mu= 11.0765353266
EF= 11.0765353266 Charge  0 = 36.0000053325
EF= 10.9765353266 Charge  0 = 35.6899857164
(mu,dens)= 10.9765353266 -0.310014283579
(mu0,mu1), (dens0,dens1) 11.0765353266 10.9765353266 5.3325477154e-06 -0.310014283579
EF= 11.0765353266 Charge  0 = 36.0000053325
EF= 10.9765353266 Charge  0 = 35.6899857164
EF= 11.0765336065 Charge  0 = 36.0000001156
EF= 11.0765335684 Charge  0 = 36.0
EF= 11.0765335684 Charge  0 = 36.0
New chemical potential found at  -1.75818285619e-06  -> Chemical potential becomes  11.0765335684

/home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 63 -t 800
case=FeSi, nom=63, ntail=800, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [25.772225994651318, 26.142782281732181, 26.541310312861899, 26.543736186092399, 26.136454439795461]
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 47  -machinefile /tmp/8102.1.wp04/machines -port 23102 -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
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0.01user 0.02system 0:44.66elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k
0inputs+112outputs (0major+1276minor)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= [-27.03150773 -26.8536006  -26.98363754 -26.98548029 -26.8522558 ]
Edc= [ 25.75  25.75  25.75  25.75  25.75]
ncorr= 6.21319579915
/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= [25.772779290720869, 26.143388609317519, 26.541591921546392, 26.54397663317506, 26.136671050758341]
Edc= [25.75, 25.75, 25.75, 25.75, 25.75]

/home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 63 -t 800
case=FeSi, nom=63, ntail=800, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [25.772779290720869, 26.143388609317519, 26.541591921546392, 26.54397663317506, 26.136671050758341]
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 47  -machinefile /tmp/8102.1.wp04/machines -port 23102 -env LD_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 63 -t 800
case=FeSi, nom=63, ntail=800, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [25.772779290720869, 26.143388609317519, 26.541591921546392, 26.54397663317506, 26.136671050758341]
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 47  -machinefile /tmp/8102.1.wp04/machines -port 23102 -env LD_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 63 -t 800
case=FeSi, nom=63, ntail=800, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [25.772779290720869, 26.143388609317519, 26.541591921546392, 26.54397663317506, 26.136671050758341]
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 47  -machinefile /tmp/8102.1.wp04/machines -port 23102 -env LD_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 63 -t 800
case=FeSi, nom=63, ntail=800, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [25.772779290720869, 26.143388609317519, 26.541591921546392, 26.54397663317506, 26.136671050758341]
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 47  -machinefile /tmp/8102.1.wp04/machines -port 23102 -env LD_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 63 -t 800
case=FeSi, nom=63, ntail=800, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [25.772779290720869, 26.143388609317519, 26.541591921546392, 26.54397663317506, 26.136671050758341]
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 47  -machinefile /tmp/8102.1.wp04/machines -port 23102 -env LD_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 63 -t 800
case=FeSi, nom=63, ntail=800, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [25.772779290720869, 26.143388609317519, 26.541591921546392, 26.54397663317506, 26.136671050758341]
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 47  -machinefile /tmp/8102.1.wp04/machines -port 23102 -env LD_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 

********------ parameter change ------***********
iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [400000000, '# 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': [63, '# 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': [400000000, '# 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 63 -t 800
case=FeSi, nom=63, ntail=800, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [25.772779290720869, 26.143388609317519, 26.541591921546392, 26.54397663317506, 26.136671050758341]
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 47  -machinefile /tmp/8102.1.wp04/machines -port 23102 -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
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 DMFT END
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 DMFT END
 DMFT END
 DMFT END
 DMFT END
 DMFT END
 DMFT END
 DMFT END
 DMFT END
 DMFT END
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 DMFT END
 DMFT END
 DMFT END
 DMFT END
 DMFT END
 DMFT END
 DMFT END
 DMFT END
 DMFT END
 DMFT END
0.02user 0.02system 0:55.13elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k
0inputs+96outputs (0major+1277minor)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 47  -machinefile /tmp/8102.1.wp04/machines -port 23102 -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= 11.0751692879
Found DMFT-mu= 11.0751319555
... Found matsubara and processing imaginary axis ... 1
Large matsubara mesh of size 1999 was created
Looking for the chemical potential. Starting from old_mu= 11.0751319555
EF= 11.0751319555 Charge  0 = 35.9999790582
EF= 11.1751319555 Charge  0 = 36.3198199724
(mu,dens)= 11.1751319555 0.319819972448
(mu0,mu1), (dens0,dens1) 11.0751319555 11.1751319555 -2.0941795988e-05 0.319819972448
EF= 11.0751319555 Charge  0 = 35.9999790582
EF= 11.1751319555 Charge  0 = 36.3198199724
EF= 11.0751385031 Charge  0 = 35.9999989393
EF= 11.0751388524 Charge  0 = 36.0
EF= 11.0751388524 Charge  0 = 36.0
New chemical potential found at  6.89688184075e-06  -> Chemical potential becomes  11.0751388524

/home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 63 -t 800
case=FeSi, nom=63, ntail=800, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [25.772779290720869, 26.143388609317519, 26.541591921546392, 26.54397663317506, 26.136671050758341]
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 47  -machinefile /tmp/8102.1.wp04/machines -port 23102 -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
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 DMFT END
0.00user 0.02system 0:44.90elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k
0inputs+112outputs (0major+1275minor)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= [-27.03087341 -26.8526211  -26.98290597 -26.9847488  -26.85127609]
Edc= [ 25.75  25.75  25.75  25.75  25.75]
ncorr= 6.21297873131
/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.6.1']
saverage.py -o sig.inp sig.inp.6.1
files to average over: ['sig.inp.6.1']
output:  sig.inp
s_oo= [25.771893110977938, 26.142389724290432, 26.540503079421349, 26.543154267030939, 26.136248921965951]
Edc= [25.75, 25.75, 25.75, 25.75, 25.75]

/home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 63 -t 800
case=FeSi, nom=63, ntail=800, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [25.771893110977938, 26.142389724290432, 26.540503079421349, 26.543154267030939, 26.136248921965951]
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 47  -machinefile /tmp/8102.1.wp04/machines -port 23102 -env LD_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 5 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 63 -t 800
case=FeSi, nom=63, ntail=800, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [25.771893110977938, 26.142389724290432, 26.540503079421349, 26.543154267030939, 26.136248921965951]
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 47  -machinefile /tmp/8102.1.wp04/machines -port 23102 -env LD_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 5 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 63 -t 800
case=FeSi, nom=63, ntail=800, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [25.771893110977938, 26.142389724290432, 26.540503079421349, 26.543154267030939, 26.136248921965951]
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 47  -machinefile /tmp/8102.1.wp04/machines -port 23102 -env LD_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 5 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 63 -t 800
case=FeSi, nom=63, ntail=800, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [25.771893110977938, 26.142389724290432, 26.540503079421349, 26.543154267030939, 26.136248921965951]
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 47  -machinefile /tmp/8102.1.wp04/machines -port 23102 -env LD_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 5 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 63 -t 800
case=FeSi, nom=63, ntail=800, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [25.771893110977938, 26.142389724290432, 26.540503079421349, 26.543154267030939, 26.136248921965951]
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 47  -machinefile /tmp/8102.1.wp04/machines -port 23102 -env LD_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 5 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': [400000000, '# 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': [63, '# 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': [400000000, '# 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 63 -t 800
case=FeSi, nom=63, ntail=800, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [25.771893110977938, 26.142389724290432, 26.540503079421349, 26.543154267030939, 26.136248921965951]
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 47  -machinefile /tmp/8102.1.wp04/machines -port 23102 -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
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0.00user 0.02system 0:53.80elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k
0inputs+104outputs (0major+1276minor)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 47  -machinefile /tmp/8102.1.wp04/machines -port 23102 -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= 11.0755774587
Found DMFT-mu= 11.0755241715
... Found matsubara and processing imaginary axis ... 1
Large matsubara mesh of size 1999 was created
Looking for the chemical potential. Starting from old_mu= 11.0755241715
EF= 11.0755241715 Charge  0 = 35.9999525749
EF= 11.1755241715 Charge  0 = 36.320082125
(mu,dens)= 11.1755241715 0.320082124959
(mu0,mu1), (dens0,dens1) 11.0755241715 11.1755241715 -4.74250729638e-05 0.320082124959
EF= 11.0755241715 Charge  0 = 35.9999525749
EF= 11.1755241715 Charge  0 = 36.320082125
EF= 11.0755389859 Charge  0 = 35.999997539
EF= 11.0755397967 Charge  0 = 36.0
EF= 11.0755397967 Charge  0 = 36.0
EF= 11.0755397967 Charge  0 = 36.0
New chemical potential found at  1.56251779782e-05  -> Chemical potential becomes  11.0755397967

/home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 63 -t 800
case=FeSi, nom=63, ntail=800, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [25.771893110977938, 26.142389724290432, 26.540503079421349, 26.543154267030939, 26.136248921965951]
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 47  -machinefile /tmp/8102.1.wp04/machines -port 23102 -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
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 DMFT END
0.00user 0.03system 0:44.69elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k
0inputs+104outputs (0major+1276minor)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= [-27.03082386 -26.85285881 -26.98293522 -26.984778   -26.85151388]
Edc= [ 25.75  25.75  25.75  25.75  25.75]
ncorr= 6.21271266124
/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.7.1']
saverage.py -o sig.inp sig.inp.7.1
files to average over: ['sig.inp.7.1']
output:  sig.inp
s_oo= [25.771531215129311, 26.142354034403869, 26.54120578332634, 26.54356561022184, 26.136104647284629]
Edc= [25.75, 25.75, 25.75, 25.75, 25.75]

/home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 63 -t 800
case=FeSi, nom=63, ntail=800, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [25.771531215129311, 26.142354034403869, 26.54120578332634, 26.54356561022184, 26.136104647284629]
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 47  -machinefile /tmp/8102.1.wp04/machines -port 23102 -env LD_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 6 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 63 -t 800
case=FeSi, nom=63, ntail=800, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [25.771531215129311, 26.142354034403869, 26.54120578332634, 26.54356561022184, 26.136104647284629]
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 47  -machinefile /tmp/8102.1.wp04/machines -port 23102 -env LD_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 6 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 63 -t 800
case=FeSi, nom=63, ntail=800, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [25.771531215129311, 26.142354034403869, 26.54120578332634, 26.54356561022184, 26.136104647284629]
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 47  -machinefile /tmp/8102.1.wp04/machines -port 23102 -env LD_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 6 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 63 -t 800
case=FeSi, nom=63, ntail=800, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [25.771531215129311, 26.142354034403869, 26.54120578332634, 26.54356561022184, 26.136104647284629]
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 47  -machinefile /tmp/8102.1.wp04/machines -port 23102 -env LD_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 6 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 63 -t 800
case=FeSi, nom=63, ntail=800, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [25.771531215129311, 26.142354034403869, 26.54120578332634, 26.54356561022184, 26.136104647284629]
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 47  -machinefile /tmp/8102.1.wp04/machines -port 23102 -env LD_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 6 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 63 -t 800
case=FeSi, nom=63, ntail=800, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [25.771531215129311, 26.142354034403869, 26.54120578332634, 26.54356561022184, 26.136104647284629]
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 47  -machinefile /tmp/8102.1.wp04/machines -port 23102 -env LD_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 6 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': [400000000, '# 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': [63, '# 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': [400000000, '# 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 63 -t 800
case=FeSi, nom=63, ntail=800, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [25.771531215129311, 26.142354034403869, 26.54120578332634, 26.54356561022184, 26.136104647284629]
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 47  -machinefile /tmp/8102.1.wp04/machines -port 23102 -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
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 DMFT END
 DMFT END
 DMFT END
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 DMFT END
 DMFT END
 DMFT END
 DMFT END
 DMFT END
 DMFT END
 DMFT END
 DMFT END
 DMFT END
 DMFT END
 DMFT END
 DMFT END
 DMFT END
 DMFT END
 DMFT END
 DMFT END
 DMFT END
 DMFT END
 DMFT END
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 DMFT END
 DMFT END
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 DMFT END
 DMFT END
 DMFT END
 DMFT END
 DMFT END
0.01user 0.02system 0:54.52elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k
0inputs+96outputs (0major+1276minor)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 47  -machinefile /tmp/8102.1.wp04/machines -port 23102 -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= 11.0749322433
... Found matsubara and processing imaginary axis ... 1
Large matsubara mesh of size 1999 was created
Looking for the chemical potential. Starting from old_mu= 11.0749322433
EF= 11.0749322433 Charge  0 = 35.999843453
EF= 11.1749322433 Charge  0 = 36.3194132462
(mu,dens)= 11.1749322433 0.319413246199
(mu0,mu1), (dens0,dens1) 11.0749322433 11.1749322433 -0.000156547039865 0.319413246199
EF= 11.0749322433 Charge  0 = 35.999843453
EF= 11.1749322433 Charge  0 = 36.3194132462
EF= 11.0749812301 Charge  0 = 35.9999919629
EF= 11.0749838811 Charge  0 = 35.9999999999
EF= 11.0749838811 Charge  0 = 36.0
EF= 11.0749838811 Charge  0 = 36.0
New chemical potential found at  5.1637848145e-05  -> Chemical potential becomes  11.0749838811

/home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 63 -t 800
case=FeSi, nom=63, ntail=800, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [25.771531215129311, 26.142354034403869, 26.54120578332634, 26.54356561022184, 26.136104647284629]
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 47  -machinefile /tmp/8102.1.wp04/machines -port 23102 -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
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 DMFT END
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 DMFT END
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 DMFT END
 DMFT END
0.02user 0.00system 0:44.68elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k
0inputs+112outputs (0major+1275minor)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= [-27.03023314 -26.85224856 -26.98234342 -26.9841862  -26.85090366]
Edc= [ 25.75  25.75  25.75  25.75  25.75]
ncorr= 6.21270541692
/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.8.1']
saverage.py -o sig.inp sig.inp.8.1
files to average over: ['sig.inp.8.1']
output:  sig.inp
s_oo= [25.77093711154637, 26.141412941667031, 26.540339535584192, 26.542738970342871, 26.135672522082551]
Edc= [25.75, 25.75, 25.75, 25.75, 25.75]

/home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 63 -t 800
case=FeSi, nom=63, ntail=800, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [25.77093711154637, 26.141412941667031, 26.540339535584192, 26.542738970342871, 26.135672522082551]
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 47  -machinefile /tmp/8102.1.wp04/machines -port 23102 -env LD_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 7 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 63 -t 800
case=FeSi, nom=63, ntail=800, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [25.77093711154637, 26.141412941667031, 26.540339535584192, 26.542738970342871, 26.135672522082551]
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 47  -machinefile /tmp/8102.1.wp04/machines -port 23102 -env LD_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 7 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 63 -t 800
case=FeSi, nom=63, ntail=800, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [25.77093711154637, 26.141412941667031, 26.540339535584192, 26.542738970342871, 26.135672522082551]
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 47  -machinefile /tmp/8102.1.wp04/machines -port 23102 -env LD_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 7 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 63 -t 800
case=FeSi, nom=63, ntail=800, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [25.77093711154637, 26.141412941667031, 26.540339535584192, 26.542738970342871, 26.135672522082551]
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 47  -machinefile /tmp/8102.1.wp04/machines -port 23102 -env LD_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 7 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 63 -t 800
case=FeSi, nom=63, ntail=800, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [25.77093711154637, 26.141412941667031, 26.540339535584192, 26.542738970342871, 26.135672522082551]
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 47  -machinefile /tmp/8102.1.wp04/machines -port 23102 -env LD_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 7 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 63 -t 800
case=FeSi, nom=63, ntail=800, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [25.77093711154637, 26.141412941667031, 26.540339535584192, 26.542738970342871, 26.135672522082551]
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 47  -machinefile /tmp/8102.1.wp04/machines -port 23102 -env LD_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 7 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': [400000000, '# 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': [63, '# 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': [400000000, '# 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 63 -t 800
case=FeSi, nom=63, ntail=800, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [25.77093711154637, 26.141412941667031, 26.540339535584192, 26.542738970342871, 26.135672522082551]
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 47  -machinefile /tmp/8102.1.wp04/machines -port 23102 -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
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0.00user 0.02system 0:55.77elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k
0inputs+96outputs (0major+1275minor)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 47  -machinefile /tmp/8102.1.wp04/machines -port 23102 -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= 11.0751692879
Found DMFT-mu= 11.0751867356
... Found matsubara and processing imaginary axis ... 1
Large matsubara mesh of size 1999 was created
Looking for the chemical potential. Starting from old_mu= 11.0751867356
EF= 11.0751867356 Charge  0 = 35.9999932852
EF= 11.1751867356 Charge  0 = 36.3197750721
(mu,dens)= 11.1751867356 0.319775072077
(mu0,mu1), (dens0,dens1) 11.0751867356 11.1751867356 -6.71481318193e-06 0.319775072077
EF= 11.0751867356 Charge  0 = 35.9999932852
EF= 11.1751867356 Charge  0 = 36.3197750721
EF= 11.0751888354 Charge  0 = 35.9999996554
EF= 11.075188949 Charge  0 = 36.0
EF= 11.075188949 Charge  0 = 36.0
New chemical potential found at  2.21340619433e-06  -> Chemical potential becomes  11.075188949

/home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 63 -t 800
case=FeSi, nom=63, ntail=800, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [25.77093711154637, 26.141412941667031, 26.540339535584192, 26.542738970342871, 26.135672522082551]
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 47  -machinefile /tmp/8102.1.wp04/machines -port 23102 -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
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0.00user 0.04system 0:44.74elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k
0inputs+112outputs (0major+1276minor)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= [-27.03016235 -26.85204034 -26.9822608  -26.98410356 -26.85069558]
Edc= [ 25.75  25.75  25.75  25.75  25.75]
ncorr= 6.21249984044
/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.9.1']
saverage.py -o sig.inp sig.inp.9.1
files to average over: ['sig.inp.9.1']
output:  sig.inp
s_oo= [25.770972986819881, 26.14159494131097, 26.5402002812429, 26.54285646172951, 26.135646740670811]
Edc= [25.75, 25.75, 25.75, 25.75, 25.75]

/home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 63 -t 800
case=FeSi, nom=63, ntail=800, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [25.770972986819881, 26.14159494131097, 26.5402002812429, 26.54285646172951, 26.135646740670811]
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 47  -machinefile /tmp/8102.1.wp04/machines -port 23102 -env LD_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 8 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 63 -t 800
case=FeSi, nom=63, ntail=800, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [25.770972986819881, 26.14159494131097, 26.5402002812429, 26.54285646172951, 26.135646740670811]
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 47  -machinefile /tmp/8102.1.wp04/machines -port 23102 -env LD_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 8 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 63 -t 800
case=FeSi, nom=63, ntail=800, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [25.770972986819881, 26.14159494131097, 26.5402002812429, 26.54285646172951, 26.135646740670811]
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 47  -machinefile /tmp/8102.1.wp04/machines -port 23102 -env LD_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 8 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 63 -t 800
case=FeSi, nom=63, ntail=800, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [25.770972986819881, 26.14159494131097, 26.5402002812429, 26.54285646172951, 26.135646740670811]
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 47  -machinefile /tmp/8102.1.wp04/machines -port 23102 -env LD_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 8 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 63 -t 800
case=FeSi, nom=63, ntail=800, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [25.770972986819881, 26.14159494131097, 26.5402002812429, 26.54285646172951, 26.135646740670811]
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 47  -machinefile /tmp/8102.1.wp04/machines -port 23102 -env LD_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 8 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 63 -t 800
case=FeSi, nom=63, ntail=800, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [25.770972986819881, 26.14159494131097, 26.5402002812429, 26.54285646172951, 26.135646740670811]
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 47  -machinefile /tmp/8102.1.wp04/machines -port 23102 -env LD_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 8 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': [400000000, '# 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': [63, '# 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': [400000000, '# 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 63 -t 800
case=FeSi, nom=63, ntail=800, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [25.770972986819881, 26.14159494131097, 26.5402002812429, 26.54285646172951, 26.135646740670811]
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 47  -machinefile /tmp/8102.1.wp04/machines -port 23102 -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
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 DMFT END
 DMFT END
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 DMFT END
 DMFT END
 DMFT END
0.02user 0.01system 0:54.98elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k
0inputs+104outputs (0major+1276minor)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 47  -machinefile /tmp/8102.1.wp04/machines -port 23102 -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= 11.0755774587
Found DMFT-mu= 11.0755857309
... Found matsubara and processing imaginary axis ... 1
Large matsubara mesh of size 1999 was created
Looking for the chemical potential. Starting from old_mu= 11.0755857309
EF= 11.0755857309 Charge  0 = 35.999994118
EF= 11.1755857309 Charge  0 = 36.3201947698
(mu,dens)= 11.1755857309 0.32019476985
(mu0,mu1), (dens0,dens1) 11.0755857309 11.1755857309 -5.88200438756e-06 0.32019476985
EF= 11.0755857309 Charge  0 = 35.999994118
EF= 11.1755857309 Charge  0 = 36.3201947698
EF= 11.0755875679 Charge  0 = 35.9999996919
EF= 11.0755876694 Charge  0 = 36.0
EF= 11.0755876694 Charge  0 = 36.0
New chemical potential found at  1.93851841601e-06  -> Chemical potential becomes  11.0755876694

/home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 63 -t 800
case=FeSi, nom=63, ntail=800, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [25.770972986819881, 26.14159494131097, 26.5402002812429, 26.54285646172951, 26.135646740670811]
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 47  -machinefile /tmp/8102.1.wp04/machines -port 23102 -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
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0.02user 0.02system 0:44.33elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k
0inputs+104outputs (0major+1275minor)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= [-27.03112227 -26.852838   -26.9831235  -26.9849662  -26.85149306]
Edc= [ 25.75  25.75  25.75  25.75  25.75]
ncorr= 6.21312945859
/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.10.1']
saverage.py -o sig.inp sig.inp.10.1
files to average over: ['sig.inp.10.1']
output:  sig.inp
s_oo= [25.771903244850449, 26.142819379472229, 26.541356617847441, 26.54382613442138, 26.13638742921637]
Edc= [25.75, 25.75, 25.75, 25.75, 25.75]

/home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 63 -t 800
case=FeSi, nom=63, ntail=800, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [25.771903244850449, 26.142819379472229, 26.541356617847441, 26.54382613442138, 26.13638742921637]
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 47  -machinefile /tmp/8102.1.wp04/machines -port 23102 -env LD_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 9 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 63 -t 800
case=FeSi, nom=63, ntail=800, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [25.771903244850449, 26.142819379472229, 26.541356617847441, 26.54382613442138, 26.13638742921637]
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 47  -machinefile /tmp/8102.1.wp04/machines -port 23102 -env LD_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 9 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 63 -t 800
case=FeSi, nom=63, ntail=800, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [25.771903244850449, 26.142819379472229, 26.541356617847441, 26.54382613442138, 26.13638742921637]
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 47  -machinefile /tmp/8102.1.wp04/machines -port 23102 -env LD_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 9 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 63 -t 800
case=FeSi, nom=63, ntail=800, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [25.771903244850449, 26.142819379472229, 26.541356617847441, 26.54382613442138, 26.13638742921637]
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 47  -machinefile /tmp/8102.1.wp04/machines -port 23102 -env LD_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 9 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 63 -t 800
case=FeSi, nom=63, ntail=800, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [25.771903244850449, 26.142819379472229, 26.541356617847441, 26.54382613442138, 26.13638742921637]
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 47  -machinefile /tmp/8102.1.wp04/machines -port 23102 -env LD_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 9 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 63 -t 800
case=FeSi, nom=63, ntail=800, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [25.771903244850449, 26.142819379472229, 26.541356617847441, 26.54382613442138, 26.13638742921637]
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 47  -machinefile /tmp/8102.1.wp04/machines -port 23102 -env LD_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 9 done ---------
lapw0:  /home/users/jtomczak/wien2k/x -f FeSi lapw0 

lapw1 -c:  /home/users/jtomczak/wien2k/x -f FeSi lapw1 -c