********------ 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': [100000000, '# 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': [5, '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': [5, 'num ferm freq for vertex'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [560, '# Number of Matsubara frequency points sampled'], 'aom': [50, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [100000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [200.0, '# 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': [5500, '# 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 = 0.02
********------ parameter change ------***********
fh_info = <open file 'dmft_info.out', mode 'w' at 0xcce938>
***** 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 560 -t 800
case=FeSi, nom=560, ntail=800, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [25.843198468470931, 26.21806623992002, 26.6678786657641, 26.671906870045419, 26.214659248623331]
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 110  -machinefile /tmp/17128.1.wp12/machines -port 22128 -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 0.03system 1:32.69elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k
0inputs+304outputs (0major+2094minor)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 110  -machinefile /tmp/17128.1.wp12/machines -port 22128 -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= 11.1059181517
Found DMFT-mu= 11.1059583996
... Found matsubara and processing imaginary axis ... 1
Large matsubara mesh of size 1999 was created
Looking for the chemical potential. Starting from old_mu= 11.1059583996
EF= 11.1059583996 Charge  0 = 35.9999999999
EF= 11.1058583996 Charge  0 = 35.999630776
EF= 11.1060583996 Charge  0 = 36.0003703552
EF= 11.1059582466 Charge  0 = 35.9999994343
EF= 11.1059583996 Charge  0 = 36.0
EF= 11.1059583996 Charge  0 = 36.0
EF= 11.1059583996 Charge  0 = 36.0
New chemical potential found at  2.38831177057e-11  -> Chemical potential becomes  11.1059583996

/home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 560 -t 800
case=FeSi, nom=560, ntail=800, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [25.843198468470931, 26.21806623992002, 26.6678786657641, 26.671906870045419, 26.214659248623331]
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 110  -machinefile /tmp/17128.1.wp12/machines -port 22128 -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 0.04system 1:11.85elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k
0inputs+464outputs (0major+2094minor)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= [-27.09822197 -26.9003675  -27.04734797 -27.04916646 -26.89902195]
Edc= [ 25.75  25.75  25.75  25.75  25.75]
ncorr= 6.23282981564
/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= [25.842441515892592, 26.22265418846759, 26.665590762151609, 26.669920451463501, 26.21443046598883]
Edc= [25.75, 25.75, 25.75, 25.75, 25.75]

/home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 560 -t 800
case=FeSi, nom=560, ntail=800, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [25.842441515892592, 26.22265418846759, 26.665590762151609, 26.669920451463501, 26.21443046598883]
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 110  -machinefile /tmp/17128.1.wp12/machines -port 22128 -env LD_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 560 -t 800
case=FeSi, nom=560, ntail=800, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [25.842441515892592, 26.22265418846759, 26.665590762151609, 26.669920451463501, 26.21443046598883]
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 110  -machinefile /tmp/17128.1.wp12/machines -port 22128 -env LD_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 560 -t 800
case=FeSi, nom=560, ntail=800, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [25.842441515892592, 26.22265418846759, 26.665590762151609, 26.669920451463501, 26.21443046598883]
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 110  -machinefile /tmp/17128.1.wp12/machines -port 22128 -env LD_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 560 -t 800
case=FeSi, nom=560, ntail=800, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [25.842441515892592, 26.22265418846759, 26.665590762151609, 26.669920451463501, 26.21443046598883]
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 110  -machinefile /tmp/17128.1.wp12/machines -port 22128 -env LD_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 560 -t 800
case=FeSi, nom=560, ntail=800, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [25.842441515892592, 26.22265418846759, 26.665590762151609, 26.669920451463501, 26.21443046598883]
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 110  -machinefile /tmp/17128.1.wp12/machines -port 22128 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out 
lcore:  /home/users/jtomczak/wien2k/x -f FeSi lcore 

mixer:  /home/users/jtomczak/wien2k/x -f FeSi mixer 

------- LDA(charge) step 4 0 done ---------
lapw0:  /home/users/jtomczak/wien2k/x -f FeSi lapw0 

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

/home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 560 -t 800
case=FeSi, nom=560, ntail=800, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [25.842441515892592, 26.22265418846759, 26.665590762151609, 26.669920451463501, 26.21443046598883]
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 110  -machinefile /tmp/17128.1.wp12/machines -port 22128 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -env OMP_NUM_THREADS 1 ./dmft2 dmft2.def >> dmft2_info.out 
lcore:  /home/users/jtomczak/wien2k/x -f FeSi lcore 

mixer:  /home/users/jtomczak/wien2k/x -f FeSi mixer 

------- LDA(charge) step 5 0 done ---------
lapw0:  /home/users/jtomczak/wien2k/x -f FeSi lapw0 

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

********------ parameter change ------***********
iparams0 = {'Ntau': [1000, '# Number of imaginary time points (only for debugging)'], 'tsample': [10, '# How often to record measurements'], 'Ncout': [100000000, '# 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': [5, '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': [5, 'num ferm freq for vertex'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [560, '# Number of Matsubara frequency points sampled'], 'aom': [50, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [100000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [200.0, '# 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': [5500, '# 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 560 -t 800
case=FeSi, nom=560, ntail=800, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [25.842441515892592, 26.22265418846759, 26.665590762151609, 26.669920451463501, 26.21443046598883]
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 110  -machinefile /tmp/17128.1.wp12/machines -port 22128 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -env OMP_NUM_THREADS 1 ./dmft dmft0.def >> dmft0_info.out
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0.01user 0.03system 1:45.72elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k
0inputs+144outputs (0major+2093minor)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 110  -machinefile /tmp/17128.1.wp12/machines -port 22128 -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= 11.1106801439
Found DMFT-mu= 11.110630952
... Found matsubara and processing imaginary axis ... 1
Large matsubara mesh of size 1999 was created
Looking for the chemical potential. Starting from old_mu= 11.110630952
EF= 11.110630952 Charge  0 = 36.0001527138
EF= 11.010630952 Charge  0 = 35.8173662921
(mu,dens)= 11.010630952 -0.182633707939
(mu0,mu1), (dens0,dens1) 11.110630952 11.010630952 0.000152713801974 -0.182633707939
EF= 11.110630952 Charge  0 = 36.0001527138
EF= 11.010630952 Charge  0 = 35.8173662921
EF= 11.1105474043 Charge  0 = 35.9998702086
EF= 11.1105857886 Charge  0 = 35.9999999217
EF= 11.1105858118 Charge  0 = 36.0
EF= 11.1105858118 Charge  0 = 36.0
New chemical potential found at  -4.51402054775e-05  -> Chemical potential becomes  11.1105858118

/home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 560 -t 800
case=FeSi, nom=560, ntail=800, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [25.842441515892592, 26.22265418846759, 26.665590762151609, 26.669920451463501, 26.21443046598883]
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 110  -machinefile /tmp/17128.1.wp12/machines -port 22128 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 
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0.01user 0.03system 1:11.38elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k
0inputs+352outputs (0major+2094minor)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= [-27.09944846 -26.90545229 -27.04918586 -27.05100455 -26.90410672]
Edc= [ 25.75  25.75  25.75  25.75  25.75]
ncorr= 6.2329991824
/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= [25.85363002895788, 26.22427917621464, 26.666864743864899, 26.670291803382081, 26.218996993543481]
Edc= [25.75, 25.75, 25.75, 25.75, 25.75]

/home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 560 -t 800
case=FeSi, nom=560, ntail=800, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [25.85363002895788, 26.22427917621464, 26.666864743864899, 26.670291803382081, 26.218996993543481]
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 110  -machinefile /tmp/17128.1.wp12/machines -port 22128 -env LD_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 560 -t 800
case=FeSi, nom=560, ntail=800, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [25.85363002895788, 26.22427917621464, 26.666864743864899, 26.670291803382081, 26.218996993543481]
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 110  -machinefile /tmp/17128.1.wp12/machines -port 22128 -env LD_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 560 -t 800
case=FeSi, nom=560, ntail=800, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [25.85363002895788, 26.22427917621464, 26.666864743864899, 26.670291803382081, 26.218996993543481]
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 110  -machinefile /tmp/17128.1.wp12/machines -port 22128 -env LD_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 560 -t 800
case=FeSi, nom=560, ntail=800, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [25.85363002895788, 26.22427917621464, 26.666864743864899, 26.670291803382081, 26.218996993543481]
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 110  -machinefile /tmp/17128.1.wp12/machines -port 22128 -env LD_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 560 -t 800
case=FeSi, nom=560, ntail=800, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [25.85363002895788, 26.22427917621464, 26.666864743864899, 26.670291803382081, 26.218996993543481]
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 110  -machinefile /tmp/17128.1.wp12/machines -port 22128 -env LD_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 560 -t 800
case=FeSi, nom=560, ntail=800, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [25.85363002895788, 26.22427917621464, 26.666864743864899, 26.670291803382081, 26.218996993543481]
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 110  -machinefile /tmp/17128.1.wp12/machines -port 22128 -env LD_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': [100000000, '# 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': [5, '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': [5, 'num ferm freq for vertex'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [560, '# Number of Matsubara frequency points sampled'], 'aom': [50, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [100000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [200.0, '# 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': [5500, '# 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 560 -t 800
case=FeSi, nom=560, ntail=800, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [25.85363002895788, 26.22427917621464, 26.666864743864899, 26.670291803382081, 26.218996993543481]
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 110  -machinefile /tmp/17128.1.wp12/machines -port 22128 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -env OMP_NUM_THREADS 1 ./dmft dmft0.def >> dmft0_info.out
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0.01user 0.03system 1:46.88elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k
0inputs+152outputs (0major+2093minor)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 110  -machinefile /tmp/17128.1.wp12/machines -port 22128 -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= 11.108775347
Found DMFT-mu= 11.1087247472
... Found matsubara and processing imaginary axis ... 1
Large matsubara mesh of size 1999 was created
Looking for the chemical potential. Starting from old_mu= 11.1087247472
EF= 11.1087247472 Charge  0 = 35.9988142797
EF= 11.2087247472 Charge  0 = 36.4221326414
(mu,dens)= 11.2087247472 0.422132641447
(mu0,mu1), (dens0,dens1) 11.1087247472 11.2087247472 -0.00118572027491 0.422132641447
EF= 11.1087247472 Charge  0 = 35.9988142797
EF= 11.2087247472 Charge  0 = 36.4221326414
EF= 11.1090048485 Charge  0 = 35.9997972459
EF= 11.1090625966 Charge  0 = 36.0000010892
EF= 11.1090622881 Charge  0 = 35.9999999989
EF= 11.1090622884 Charge  0 = 36.0
EF= 11.1090622884 Charge  0 = 36.0
New chemical potential found at  0.000337541127905  -> Chemical potential becomes  11.1090622884

/home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 560 -t 800
case=FeSi, nom=560, ntail=800, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [25.85363002895788, 26.22427917621464, 26.666864743864899, 26.670291803382081, 26.218996993543481]
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 110  -machinefile /tmp/17128.1.wp12/machines -port 22128 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 
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0.01user 0.01system 1:11.16elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k
0inputs+368outputs (0major+2092minor)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= [-27.10354266 -26.90563888 -27.05262614 -27.05444503 -26.90429238]
Edc= [ 25.75  25.75  25.75  25.75  25.75]
ncorr= 6.23350885494
/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= [25.850371740682341, 26.22539886721168, 26.672606568728231, 26.676151099078421, 26.21624200323474]
Edc= [25.75, 25.75, 25.75, 25.75, 25.75]

/home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 560 -t 800
case=FeSi, nom=560, ntail=800, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [25.850371740682341, 26.22539886721168, 26.672606568728231, 26.676151099078421, 26.21624200323474]
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 110  -machinefile /tmp/17128.1.wp12/machines -port 22128 -env LD_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 560 -t 800
case=FeSi, nom=560, ntail=800, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [25.850371740682341, 26.22539886721168, 26.672606568728231, 26.676151099078421, 26.21624200323474]
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 110  -machinefile /tmp/17128.1.wp12/machines -port 22128 -env LD_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 560 -t 800
case=FeSi, nom=560, ntail=800, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [25.850371740682341, 26.22539886721168, 26.672606568728231, 26.676151099078421, 26.21624200323474]
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 110  -machinefile /tmp/17128.1.wp12/machines -port 22128 -env LD_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 560 -t 800
case=FeSi, nom=560, ntail=800, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [25.850371740682341, 26.22539886721168, 26.672606568728231, 26.676151099078421, 26.21624200323474]
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 110  -machinefile /tmp/17128.1.wp12/machines -port 22128 -env LD_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 560 -t 800
case=FeSi, nom=560, ntail=800, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [25.850371740682341, 26.22539886721168, 26.672606568728231, 26.676151099078421, 26.21624200323474]
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 110  -machinefile /tmp/17128.1.wp12/machines -port 22128 -env LD_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 560 -t 800
case=FeSi, nom=560, ntail=800, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [25.850371740682341, 26.22539886721168, 26.672606568728231, 26.676151099078421, 26.21624200323474]
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 110  -machinefile /tmp/17128.1.wp12/machines -port 22128 -env LD_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': [100000000, '# 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': [5, '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': [5, 'num ferm freq for vertex'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [560, '# Number of Matsubara frequency points sampled'], 'aom': [50, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [100000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [200.0, '# 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': [5500, '# 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 560 -t 800
case=FeSi, nom=560, ntail=800, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [25.850371740682341, 26.22539886721168, 26.672606568728231, 26.676151099078421, 26.21624200323474]
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 110  -machinefile /tmp/17128.1.wp12/machines -port 22128 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -env OMP_NUM_THREADS 1 ./dmft dmft0.def >> dmft0_info.out
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0.02user 0.03system 1:41.23elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k
0inputs+184outputs (0major+2093minor)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 110  -machinefile /tmp/17128.1.wp12/machines -port 22128 -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= 11.1082311193
Found DMFT-mu= 11.1082212917
... Found matsubara and processing imaginary axis ... 1
Large matsubara mesh of size 1999 was created
Looking for the chemical potential. Starting from old_mu= 11.1082212917
EF= 11.1082212917 Charge  0 = 35.9998297072
EF= 11.2082212917 Charge  0 = 36.423247168
(mu,dens)= 11.2082212917 0.423247167956
(mu0,mu1), (dens0,dens1) 11.1082212917 11.2082212917 -0.000170292768694 0.423247167956
EF= 11.1082212917 Charge  0 = 35.9998297072
EF= 11.2082212917 Charge  0 = 36.423247168
EF= 11.1082615104 Charge  0 = 35.9999718275
EF= 11.1082694824 Charge  0 = 36.0000000206
EF= 11.1082694766 Charge  0 = 36.0
EF= 11.1082694766 Charge  0 = 36.0
New chemical potential found at  4.81848442124e-05  -> Chemical potential becomes  11.1082694766

/home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 560 -t 800
case=FeSi, nom=560, ntail=800, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [25.850371740682341, 26.22539886721168, 26.672606568728231, 26.676151099078421, 26.21624200323474]
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 110  -machinefile /tmp/17128.1.wp12/machines -port 22128 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 
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 DMFT END
 DMFT END
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 DMFT END
0.01user 0.03system 1:10.14elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k
0inputs+328outputs (0major+2093minor)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= [-27.10338611 -26.90508225 -27.05240728 -27.05422625 -26.90373552]
Edc= [ 25.75  25.75  25.75  25.75  25.75]
ncorr= 6.23475980401
/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= [25.850994691767671, 26.22524319107017, 26.67424164417988, 26.67804780686334, 26.217379414327201]
Edc= [25.75, 25.75, 25.75, 25.75, 25.75]

/home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 560 -t 800
case=FeSi, nom=560, ntail=800, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [25.850994691767671, 26.22524319107017, 26.67424164417988, 26.67804780686334, 26.217379414327201]
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 110  -machinefile /tmp/17128.1.wp12/machines -port 22128 -env LD_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 560 -t 800
case=FeSi, nom=560, ntail=800, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [25.850994691767671, 26.22524319107017, 26.67424164417988, 26.67804780686334, 26.217379414327201]
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 110  -machinefile /tmp/17128.1.wp12/machines -port 22128 -env LD_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 560 -t 800
case=FeSi, nom=560, ntail=800, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [25.850994691767671, 26.22524319107017, 26.67424164417988, 26.67804780686334, 26.217379414327201]
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 110  -machinefile /tmp/17128.1.wp12/machines -port 22128 -env LD_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 560 -t 800
case=FeSi, nom=560, ntail=800, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [25.850994691767671, 26.22524319107017, 26.67424164417988, 26.67804780686334, 26.217379414327201]
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 110  -machinefile /tmp/17128.1.wp12/machines -port 22128 -env LD_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 560 -t 800
case=FeSi, nom=560, ntail=800, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [25.850994691767671, 26.22524319107017, 26.67424164417988, 26.67804780686334, 26.217379414327201]
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 110  -machinefile /tmp/17128.1.wp12/machines -port 22128 -env LD_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 560 -t 800
case=FeSi, nom=560, ntail=800, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [25.850994691767671, 26.22524319107017, 26.67424164417988, 26.67804780686334, 26.217379414327201]
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 110  -machinefile /tmp/17128.1.wp12/machines -port 22128 -env LD_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': [100000000, '# 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': [5, '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': [5, 'num ferm freq for vertex'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [560, '# Number of Matsubara frequency points sampled'], 'aom': [50, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [100000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [200.0, '# 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': [5500, '# 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 560 -t 800
case=FeSi, nom=560, ntail=800, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [25.850994691767671, 26.22524319107017, 26.67424164417988, 26.67804780686334, 26.217379414327201]
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 110  -machinefile /tmp/17128.1.wp12/machines -port 22128 -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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0.02user 0.03system 1:28.08elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k
0inputs+240outputs (0major+2094minor)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 110  -machinefile /tmp/17128.1.wp12/machines -port 22128 -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= 11.1082311193
Found DMFT-mu= 11.1082226944
... Found matsubara and processing imaginary axis ... 1
Large matsubara mesh of size 1999 was created
Looking for the chemical potential. Starting from old_mu= 11.1082226944
EF= 11.1082226944 Charge  0 = 35.9999143195
EF= 11.2082226944 Charge  0 = 36.4249977349
(mu,dens)= 11.2082226944 0.424997734889
(mu0,mu1), (dens0,dens1) 11.1082226944 11.2082226944 -8.56804537079e-05 0.424997734889
EF= 11.1082226944 Charge  0 = 35.9999143195
EF= 11.2082226944 Charge  0 = 36.4249977349
EF= 11.1082428506 Charge  0 = 35.9999872296
EF= 11.1082463809 Charge  0 = 36.0000000046
EF= 11.1082463796 Charge  0 = 36.0
EF= 11.1082463796 Charge  0 = 36.0
New chemical potential found at  2.36851794515e-05  -> Chemical potential becomes  11.1082463796

/home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 560 -t 800
case=FeSi, nom=560, ntail=800, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [25.850994691767671, 26.22524319107017, 26.67424164417988, 26.67804780686334, 26.217379414327201]
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 110  -machinefile /tmp/17128.1.wp12/machines -port 22128 -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 0.03system 1:04.45elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k
0inputs+360outputs (0major+2093minor)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= [-27.10337634 -26.90605365 -27.05265201 -27.05447096 -26.90470672]
Edc= [ 25.75  25.75  25.75  25.75  25.75]
ncorr= 6.23327103795
/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= [25.85162804991899, 26.223768878106402, 26.673480750528721, 26.67668570935788, 26.21707665925215]
Edc= [25.75, 25.75, 25.75, 25.75, 25.75]

/home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 560 -t 800
case=FeSi, nom=560, ntail=800, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [25.85162804991899, 26.223768878106402, 26.673480750528721, 26.67668570935788, 26.21707665925215]
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 110  -machinefile /tmp/17128.1.wp12/machines -port 22128 -env LD_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 560 -t 800
case=FeSi, nom=560, ntail=800, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [25.85162804991899, 26.223768878106402, 26.673480750528721, 26.67668570935788, 26.21707665925215]
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 110  -machinefile /tmp/17128.1.wp12/machines -port 22128 -env LD_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 560 -t 800
case=FeSi, nom=560, ntail=800, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [25.85162804991899, 26.223768878106402, 26.673480750528721, 26.67668570935788, 26.21707665925215]
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 110  -machinefile /tmp/17128.1.wp12/machines -port 22128 -env LD_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 560 -t 800
case=FeSi, nom=560, ntail=800, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [25.85162804991899, 26.223768878106402, 26.673480750528721, 26.67668570935788, 26.21707665925215]
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 110  -machinefile /tmp/17128.1.wp12/machines -port 22128 -env LD_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 560 -t 800
case=FeSi, nom=560, ntail=800, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [25.85162804991899, 26.223768878106402, 26.673480750528721, 26.67668570935788, 26.21707665925215]
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 110  -machinefile /tmp/17128.1.wp12/machines -port 22128 -env LD_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 560 -t 800
case=FeSi, nom=560, ntail=800, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [25.85162804991899, 26.223768878106402, 26.673480750528721, 26.67668570935788, 26.21707665925215]
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 110  -machinefile /tmp/17128.1.wp12/machines -port 22128 -env LD_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': [100000000, '# 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': [5, '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': [5, 'num ferm freq for vertex'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [560, '# Number of Matsubara frequency points sampled'], 'aom': [50, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [100000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [200.0, '# 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': [5500, '# 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 560 -t 800
case=FeSi, nom=560, ntail=800, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [25.85162804991899, 26.223768878106402, 26.673480750528721, 26.67668570935788, 26.21707665925215]
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 110  -machinefile /tmp/17128.1.wp12/machines -port 22128 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -env OMP_NUM_THREADS 1 ./dmft dmft0.def >> dmft0_info.out
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0.01user 0.04system 1:26.49elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k
0inputs+128outputs (0major+2094minor)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 110  -machinefile /tmp/17128.1.wp12/machines -port 22128 -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= 11.1089114039
Found DMFT-mu= 11.1088825695
... Found matsubara and processing imaginary axis ... 1
Large matsubara mesh of size 1999 was created
Looking for the chemical potential. Starting from old_mu= 11.1088825695
EF= 11.1088825695 Charge  0 = 35.999961424
EF= 11.2088825695 Charge  0 = 36.4223138498
(mu,dens)= 11.2088825695 0.422313849774
(mu0,mu1), (dens0,dens1) 11.1088825695 11.2088825695 -3.85760090467e-05 0.422313849774
EF= 11.1088825695 Charge  0 = 35.999961424
EF= 11.2088825695 Charge  0 = 36.4223138498
EF= 11.1088917031 Charge  0 = 35.9999943833
EF= 11.1088932595 Charge  0 = 36.0000000009
EF= 11.1088932593 Charge  0 = 36.0
EF= 11.1088932593 Charge  0 = 36.0
New chemical potential found at  1.06898229006e-05  -> Chemical potential becomes  11.1088932593

/home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 560 -t 800
case=FeSi, nom=560, ntail=800, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [25.85162804991899, 26.223768878106402, 26.673480750528721, 26.67668570935788, 26.21707665925215]
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 110  -machinefile /tmp/17128.1.wp12/machines -port 22128 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 
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0.02user 0.03system 1:04.87elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k
0inputs+368outputs (0major+2092minor)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= [-27.10502368 -26.90626884 -27.05395028 -27.05576916 -26.9049219 ]
Edc= [ 25.75  25.75  25.75  25.75  25.75]
ncorr= 6.23417064384
/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= [25.851320973292459, 26.228619114968581, 26.674228269652669, 26.676162734909241, 26.2168843171406]
Edc= [25.75, 25.75, 25.75, 25.75, 25.75]

/home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 560 -t 800
case=FeSi, nom=560, ntail=800, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [25.851320973292459, 26.228619114968581, 26.674228269652669, 26.676162734909241, 26.2168843171406]
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 110  -machinefile /tmp/17128.1.wp12/machines -port 22128 -env LD_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 560 -t 800
case=FeSi, nom=560, ntail=800, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [25.851320973292459, 26.228619114968581, 26.674228269652669, 26.676162734909241, 26.2168843171406]
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 110  -machinefile /tmp/17128.1.wp12/machines -port 22128 -env LD_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 560 -t 800
case=FeSi, nom=560, ntail=800, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [25.851320973292459, 26.228619114968581, 26.674228269652669, 26.676162734909241, 26.2168843171406]
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 110  -machinefile /tmp/17128.1.wp12/machines -port 22128 -env LD_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 560 -t 800
case=FeSi, nom=560, ntail=800, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [25.851320973292459, 26.228619114968581, 26.674228269652669, 26.676162734909241, 26.2168843171406]
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 110  -machinefile /tmp/17128.1.wp12/machines -port 22128 -env LD_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 560 -t 800
case=FeSi, nom=560, ntail=800, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [25.851320973292459, 26.228619114968581, 26.674228269652669, 26.676162734909241, 26.2168843171406]
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 110  -machinefile /tmp/17128.1.wp12/machines -port 22128 -env LD_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 

/home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 560 -t 800
case=FeSi, nom=560, ntail=800, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [25.851320973292459, 26.228619114968581, 26.674228269652669, 26.676162734909241, 26.2168843171406]
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 110  -machinefile /tmp/17128.1.wp12/machines -port 22128 -env LD_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 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': [100000000, '# 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': [5, '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': [5, 'num ferm freq for vertex'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [560, '# Number of Matsubara frequency points sampled'], 'aom': [50, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [100000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [200.0, '# 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': [5500, '# 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 560 -t 800
case=FeSi, nom=560, ntail=800, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [25.851320973292459, 26.228619114968581, 26.674228269652669, 26.676162734909241, 26.2168843171406]
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 110  -machinefile /tmp/17128.1.wp12/machines -port 22128 -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 0.04system 1:27.98elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k
0inputs+152outputs (0major+2093minor)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 110  -machinefile /tmp/17128.1.wp12/machines -port 22128 -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= 11.1090474608
Found DMFT-mu= 11.1090363006
... Found matsubara and processing imaginary axis ... 1
Large matsubara mesh of size 1999 was created
Looking for the chemical potential. Starting from old_mu= 11.1090363006
EF= 11.1090363006 Charge  0 = 35.9997200121
EF= 11.2090363006 Charge  0 = 36.4237525422
(mu,dens)= 11.2090363006 0.423752542179
(mu0,mu1), (dens0,dens1) 11.1090363006 11.2090363006 -0.000279987940644 0.423752542179
EF= 11.1090363006 Charge  0 = 35.9997200121
EF= 11.2090363006 Charge  0 = 36.4237525422
EF= 11.1091023305 Charge  0 = 35.9999589518
EF= 11.1091136728 Charge  0 = 36.0000000475
EF= 11.1091136597 Charge  0 = 36.0
EF= 11.1091136597 Charge  0 = 36.0
EF= 11.1091136597 Charge  0 = 36.0
New chemical potential found at  7.73591031002e-05  -> Chemical potential becomes  11.1091136597

/home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 560 -t 800
case=FeSi, nom=560, ntail=800, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [25.851320973292459, 26.228619114968581, 26.674228269652669, 26.676162734909241, 26.2168843171406]
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 110  -machinefile /tmp/17128.1.wp12/machines -port 22128 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 
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0.01user 0.04system 1:03.49elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k
0inputs+344outputs (0major+2094minor)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= [-27.10529398 -26.9084248  -27.05469806 -27.05651727 -26.90707736]
Edc= [ 25.75  25.75  25.75  25.75  25.75]
ncorr= 6.23340956579
/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= [25.85355382658086, 26.22525029673978, 26.673618333429001, 26.678375607156859, 26.21872714275165]
Edc= [25.75, 25.75, 25.75, 25.75, 25.75]

/home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 560 -t 800
case=FeSi, nom=560, ntail=800, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [25.85355382658086, 26.22525029673978, 26.673618333429001, 26.678375607156859, 26.21872714275165]
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 110  -machinefile /tmp/17128.1.wp12/machines -port 22128 -env LD_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 560 -t 800
case=FeSi, nom=560, ntail=800, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [25.85355382658086, 26.22525029673978, 26.673618333429001, 26.678375607156859, 26.21872714275165]
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 110  -machinefile /tmp/17128.1.wp12/machines -port 22128 -env LD_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 560 -t 800
case=FeSi, nom=560, ntail=800, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [25.85355382658086, 26.22525029673978, 26.673618333429001, 26.678375607156859, 26.21872714275165]
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 110  -machinefile /tmp/17128.1.wp12/machines -port 22128 -env LD_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 560 -t 800
case=FeSi, nom=560, ntail=800, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [25.85355382658086, 26.22525029673978, 26.673618333429001, 26.678375607156859, 26.21872714275165]
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 110  -machinefile /tmp/17128.1.wp12/machines -port 22128 -env LD_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 560 -t 800
case=FeSi, nom=560, ntail=800, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [25.85355382658086, 26.22525029673978, 26.673618333429001, 26.678375607156859, 26.21872714275165]
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 110  -machinefile /tmp/17128.1.wp12/machines -port 22128 -env LD_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 560 -t 800
case=FeSi, nom=560, ntail=800, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [25.85355382658086, 26.22525029673978, 26.673618333429001, 26.678375607156859, 26.21872714275165]
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 110  -machinefile /tmp/17128.1.wp12/machines -port 22128 -env LD_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': [5, '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': [5, 'num ferm freq for vertex'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [560, '# Number of Matsubara frequency points sampled'], 'aom': [50, '# 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': [200.0, '# 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': [5500, '# 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 560 -t 800
case=FeSi, nom=560, ntail=800, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [25.85355382658086, 26.22525029673978, 26.673618333429001, 26.678375607156859, 26.21872714275165]
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 110  -machinefile /tmp/17128.1.wp12/machines -port 22128 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -env OMP_NUM_THREADS 1 ./dmft dmft0.def >> dmft0_info.out
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0.02user 0.02system 1:27.51elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k
0inputs+160outputs (0major+2093minor)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 110  -machinefile /tmp/17128.1.wp12/machines -port 22128 -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= 11.1089114039
Found DMFT-mu= 11.1089513973
... Found matsubara and processing imaginary axis ... 1
Large matsubara mesh of size 1999 was created
Looking for the chemical potential. Starting from old_mu= 11.1089513973
EF= 11.1089513973 Charge  0 = 36.0001229803
EF= 11.0089513973 Charge  0 = 35.8363761265
(mu,dens)= 11.0089513973 -0.163623873457
(mu0,mu1), (dens0,dens1) 11.1089513973 11.0089513973 0.00012298029953 -0.163623873457
EF= 11.1089513973 Charge  0 = 36.0001229803
EF= 11.0089513973 Charge  0 = 35.8363761265
EF= 11.1088762934 Charge  0 = 35.9998522246
EF= 11.1089172843 Charge  0 = 35.9999999159
EF= 11.1089173076 Charge  0 = 36.0
EF= 11.1089173076 Charge  0 = 36.0
New chemical potential found at  -3.40897263076e-05  -> Chemical potential becomes  11.1089173076

/home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 560 -t 800
case=FeSi, nom=560, ntail=800, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [25.85355382658086, 26.22525029673978, 26.673618333429001, 26.678375607156859, 26.21872714275165]
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 110  -machinefile /tmp/17128.1.wp12/machines -port 22128 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 
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0.01user 0.04system 1:11.29elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k
0inputs+344outputs (0major+2094minor)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= [-27.10520175 -26.90816384 -27.05456362 -27.05638264 -26.90681643]
Edc= [ 25.75  25.75  25.75  25.75  25.75]
ncorr= 6.23347019169
/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= [25.85114643832512, 26.227094566600201, 26.674486177929779, 26.678026185101551, 26.218635235413071]
Edc= [25.75, 25.75, 25.75, 25.75, 25.75]

/home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 560 -t 800
case=FeSi, nom=560, ntail=800, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [25.85114643832512, 26.227094566600201, 26.674486177929779, 26.678026185101551, 26.218635235413071]
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 110  -machinefile /tmp/17128.1.wp12/machines -port 22128 -env LD_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 560 -t 800
case=FeSi, nom=560, ntail=800, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [25.85114643832512, 26.227094566600201, 26.674486177929779, 26.678026185101551, 26.218635235413071]
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 110  -machinefile /tmp/17128.1.wp12/machines -port 22128 -env LD_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 560 -t 800
case=FeSi, nom=560, ntail=800, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [25.85114643832512, 26.227094566600201, 26.674486177929779, 26.678026185101551, 26.218635235413071]
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 110  -machinefile /tmp/17128.1.wp12/machines -port 22128 -env LD_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 560 -t 800
case=FeSi, nom=560, ntail=800, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [25.85114643832512, 26.227094566600201, 26.674486177929779, 26.678026185101551, 26.218635235413071]
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 110  -machinefile /tmp/17128.1.wp12/machines -port 22128 -env LD_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 560 -t 800
case=FeSi, nom=560, ntail=800, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [25.85114643832512, 26.227094566600201, 26.674486177929779, 26.678026185101551, 26.218635235413071]
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 110  -machinefile /tmp/17128.1.wp12/machines -port 22128 -env LD_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 560 -t 800
case=FeSi, nom=560, ntail=800, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [25.85114643832512, 26.227094566600201, 26.674486177929779, 26.678026185101551, 26.218635235413071]
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 110  -machinefile /tmp/17128.1.wp12/machines -port 22128 -env LD_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': [5, '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': [5, 'num ferm freq for vertex'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [600, '# Number of Matsubara frequency points sampled'], 'aom': [50, '# 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': [200.0, '# 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': [5500, '# 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 600 -t 800
case=FeSi, nom=600, ntail=800, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [25.85114643832512, 26.227094566600201, 26.674486177929779, 26.678026185101551, 26.218635235413071]
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 110  -machinefile /tmp/17128.1.wp12/machines -port 22128 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -env OMP_NUM_THREADS 1 ./dmft dmft0.def >> dmft0_info.out
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0.01user 0.03system 1:29.27elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k
0inputs+232outputs (0major+2092minor)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 110  -machinefile /tmp/17128.1.wp12/machines -port 22128 -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= 11.1080950624
Found DMFT-mu= 11.1081508971
... Found matsubara and processing imaginary axis ... 1
Large matsubara mesh of size 1999 was created
Looking for the chemical potential. Starting from old_mu= 11.1081508971
EF= 11.1081508971 Charge  0 = 36.0000995064
EF= 11.0081508971 Charge  0 = 35.8334987579
(mu,dens)= 11.0081508971 -0.166501242111
(mu0,mu1), (dens0,dens1) 11.1081508971 11.0081508971 9.95063576497e-05 -0.166501242111
EF= 11.1081508971 Charge  0 = 36.0000995064
EF= 11.0081508971 Charge  0 = 35.8334987579
EF= 11.1080911697 Charge  0 = 35.9998857724
EF= 11.1081230903 Charge  0 = 35.9999999468
EF= 11.1081231052 Charge  0 = 36.0
EF= 11.1081231052 Charge  0 = 36.0
EF= 11.1081231052 Charge  0 = 36.0
New chemical potential found at  -2.77919421592e-05  -> Chemical potential becomes  11.1081231052

/home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 600 -t 800
case=FeSi, nom=600, ntail=800, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [25.85114643832512, 26.227094566600201, 26.674486177929779, 26.678026185101551, 26.218635235413071]
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 110  -machinefile /tmp/17128.1.wp12/machines -port 22128 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 
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0.01user 0.03system 1:09.50elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k
0inputs+344outputs (0major+2093minor)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= [-27.10493865 -26.90667021 -27.05401957 -27.05583861 -26.9053229 ]
Edc= [ 25.75  25.75  25.75  25.75  25.75]
ncorr= 6.23355639391
/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= [25.85261999820839, 26.22888931082332, 26.675950326739731, 26.67909934073797, 26.218725896406919]
Edc= [25.75, 25.75, 25.75, 25.75, 25.75]

/home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 600 -t 800
case=FeSi, nom=600, ntail=800, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [25.85261999820839, 26.22888931082332, 26.675950326739731, 26.67909934073797, 26.218725896406919]
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 110  -machinefile /tmp/17128.1.wp12/machines -port 22128 -env LD_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 600 -t 800
case=FeSi, nom=600, ntail=800, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [25.85261999820839, 26.22888931082332, 26.675950326739731, 26.67909934073797, 26.218725896406919]
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 110  -machinefile /tmp/17128.1.wp12/machines -port 22128 -env LD_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 600 -t 800
case=FeSi, nom=600, ntail=800, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [25.85261999820839, 26.22888931082332, 26.675950326739731, 26.67909934073797, 26.218725896406919]
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 110  -machinefile /tmp/17128.1.wp12/machines -port 22128 -env LD_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 600 -t 800
case=FeSi, nom=600, ntail=800, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [25.85261999820839, 26.22888931082332, 26.675950326739731, 26.67909934073797, 26.218725896406919]
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 110  -machinefile /tmp/17128.1.wp12/machines -port 22128 -env LD_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 600 -t 800
case=FeSi, nom=600, ntail=800, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [25.85261999820839, 26.22888931082332, 26.675950326739731, 26.67909934073797, 26.218725896406919]
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 110  -machinefile /tmp/17128.1.wp12/machines -port 22128 -env LD_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 600 -t 800
case=FeSi, nom=600, ntail=800, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [25.85261999820839, 26.22888931082332, 26.675950326739731, 26.67909934073797, 26.218725896406919]
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 110  -machinefile /tmp/17128.1.wp12/machines -port 22128 -env LD_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': [500000000, '# 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': [5, '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': [5, 'num ferm freq for vertex'], 'nf0': [6.0, '# Double counting parameter'], 'nom': [630, '# Number of Matsubara frequency points sampled'], 'aom': [50, '# Number of frequency points used to determin the value of sigma at nom'], 'J': [0.69999999999999996, '# Hunds'], 'M': [500000000, '# Total number of Monte Carlo steps'], 'CoulombF': ["'Georges'", '# Full Coulomb repulsion'], 'beta': [200.0, '# 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': [5500, '# 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 630 -t 800
case=FeSi, nom=630, ntail=800, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [25.85261999820839, 26.22888931082332, 26.675950326739731, 26.67909934073797, 26.218725896406919]
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 110  -machinefile /tmp/17128.1.wp12/machines -port 22128 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -env OMP_NUM_THREADS 1 ./dmft dmft0.def >> dmft0_info.out
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0.01user 0.02system 1:27.60elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k
0inputs+224outputs (0major+2094minor)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 110  -machinefile /tmp/17128.1.wp12/machines -port 22128 -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= 11.1089114039
Found DMFT-mu= 11.1089245374
... Found matsubara and processing imaginary axis ... 1
Large matsubara mesh of size 1999 was created
Looking for the chemical potential. Starting from old_mu= 11.1089245374
EF= 11.1089245374 Charge  0 = 35.999880013
EF= 11.2089245374 Charge  0 = 36.4249536119
(mu,dens)= 11.2089245374 0.424953611949
(mu0,mu1), (dens0,dens1) 11.1089245374 11.2089245374 -0.000119987043753 0.424953611949
EF= 11.1089245374 Charge  0 = 35.999880013
EF= 11.2089245374 Charge  0 = 36.4249536119
EF= 11.1089527648 Charge  0 = 35.999984185
EF= 11.10895705 Charge  0 = 36.0000000075
EF= 11.108957048 Charge  0 = 36.0
EF= 11.108957048 Charge  0 = 36.0
New chemical potential found at  3.25105475785e-05  -> Chemical potential becomes  11.108957048

/home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 630 -t 800
case=FeSi, nom=630, ntail=800, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [25.85261999820839, 26.22888931082332, 26.675950326739731, 26.67909934073797, 26.218725896406919]
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 110  -machinefile /tmp/17128.1.wp12/machines -port 22128 -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -env OMP_NUM_THREADS 1 ./dmft dmft1.def >> dmft1_info.out 
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0.01user 0.03system 0:59.25elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k
0inputs+192outputs (0major+2094minor)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= [-27.10572591 -26.90778191 -27.05487022 -27.05668932 -26.90643451]
Edc= [ 25.75  25.75  25.75  25.75  25.75]
ncorr= 6.23446593288
/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= [25.855339371329261, 26.23031707183479, 26.67744058917107, 26.677758991913329, 26.223302789999131]
Edc= [25.75, 25.75, 25.75, 25.75, 25.75]

/home/users/jtomczak/dmft_w2k_111/bin/ssplit.py -n 630 -t 800
case=FeSi, nom=630, ntail=800, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [25.855339371329261, 26.23031707183479, 26.67744058917107, 26.677758991913329, 26.223302789999131]
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 110  -machinefile /tmp/17128.1.wp12/machines -port 22128 -env LD_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 630 -t 800
case=FeSi, nom=630, ntail=800, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [25.855339371329261, 26.23031707183479, 26.67744058917107, 26.677758991913329, 26.223302789999131]
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 110  -machinefile /tmp/17128.1.wp12/machines -port 22128 -env LD_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 630 -t 800
case=FeSi, nom=630, ntail=800, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [25.855339371329261, 26.23031707183479, 26.67744058917107, 26.677758991913329, 26.223302789999131]
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 110  -machinefile /tmp/17128.1.wp12/machines -port 22128 -env LD_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 630 -t 800
case=FeSi, nom=630, ntail=800, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [25.855339371329261, 26.23031707183479, 26.67744058917107, 26.677758991913329, 26.223302789999131]
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 110  -machinefile /tmp/17128.1.wp12/machines -port 22128 -env LD_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 630 -t 800
case=FeSi, nom=630, ntail=800, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [25.855339371329261, 26.23031707183479, 26.67744058917107, 26.677758991913329, 26.223302789999131]
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 110  -machinefile /tmp/17128.1.wp12/machines -port 22128 -env LD_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 630 -t 800
case=FeSi, nom=630, ntail=800, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [25.855339371329261, 26.23031707183479, 26.67744058917107, 26.677758991913329, 26.223302789999131]
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 110  -machinefile /tmp/17128.1.wp12/machines -port 22128 -env LD_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