********------ parameter change ------***********
finish = 30
********------ parameter change ------***********
wbroad = 0.01
********------ parameter change ------***********
iparams0 = {'lorentz': [1, '# Weather to subtract lorentz from diverging spectral functions and treat it analytically'], 'FirstLorentz': [0, '# First pseudoparticle which could be augmented with lorentz'], 'Th': [0.5, '# Parameter to improve the high frequency self-energy'], 'SearchLorentz': [4.5, '# How far from zero to search fro Lorentz'], 'mOCA': [0.10000000000000001, '#'], 'nc': [[3, 4, 5, 6], '# Impurity occupancies'], 'nf0': [4.7000000000000002, '# Double counting parameter'], 'StartLambda': [-20.0, '# Where to start looking for zero to determin lambda0'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'EndLambda': [1.0, '# Where to stop searching for the lambda0'], 'max_diff': [0.001, '# Maximum difference between steps'], 'Ncentral': [[5], '# Central occupancies for OCA diagrams evaluation'], 'LastLorentz': [10000, '# Last pseudoparticle which could be augmented with lorentz'], 'cutAc': [[-10.0, 10.0], '# Only window [La,Lb] of baths spectra is taken into account'], 'epsilon': [[[-10.0, -3.5], [3.5, 10.0]], '# Parameter to improve the high frequency self-energy'], 'J': [0.5, '# J'], 'LorentzMaxRatio': [1.0, '# How far from zero to search for Lorentz'], 'Q': [8.0, '# A parameter to determin lambda0'], 'U': [5.5, '# Coulomb repulsion (F0)'], 'T': [0.0050000000000000001, '# Temperature'], 'alpha': [0.40000000000000002, '# Mixing for bath spectral function'], 'exe': ['oca', '# Name of the executable'], 'CmpDiff': [-1, '# When calculating Difference, only first CmpDiff particles should be taken into account (-1,all)'], 'Eoca': [0.5, '#'], 'Ex': [[1.0, 1.0, 1.0, 1.0], '# Energy window from ground state treated exactly'], 'followPeak': [-1, '# A mode to determin lambda0'], 'max_steps': [40, '# Maximum number of impurity steps'], 'Ep': [[5.0, 5.0, 5.0, 5.0], '# Energy window from ground state treated approximately'], 'Gh': [0.5, '# Parameter to improve the high frequency self-energy']}
********------ parameter change ------***********
fh_info = <open file 'dmft_info.out', mode 'w' at 0xd0a938>
********------ parameter change ------***********
recomputeEF = 0
***** Reading Structure file *****
Number of sorts, nat= 2
unit vectors (a,b,c) are  9.382494 9.382494 9.382494
angles betwen unit vectors are [ 90.  90.  90.]
---- over all types and atoms ----
---------- atom type 0 ------------
iatnr= 1
Position inside the unit cell, pos= [0.0, 0.0, 0.0]
Number of atoms of this type, mult= 1
Symmetry of the atom, isplit= 2
--------- Information about the current type -------------
aname= Pu         Znuc= 94.0 Rmt= 2.47
RotLoc= [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]]
-----------------------------------------------------------
---------- atom type 1 ------------
iatnr= 2
Position inside the unit cell, pos= [0.5, 0.5, 0.5]
Number of atoms of this type, mult= 1
Symmetry of the atom, isplit= 2
--------- Information about the current type -------------
aname= C          Znuc= 6.0 Rmt= 2.19
RotLoc= [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]]
-----------------------------------------------------------
Z= [94.0, 6.0]

Znucs= {1: 94}
iSiginds= {0: [[1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0], [0, 0, 0, 0, 0, 0, 2, 0, 0, 0, 0, 0, 0, 0], [0, 0, 0, 0, 0, 0, 0, 2, 0, 0, 0, 0, 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 2, 0, 0, 0, 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 2, 0, 0, 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2, 0, 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2, 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2]]}
Impurity-lattice connection: icols_ind= {0: [1]}
--------- Preparing GF calculation ---------
/mnt/home/quanyin/dmft_w2k/bin/x_dmft.py -d dmft0 >> dmft0_info.out 2>&1
 
--------- Preparing GF calculation ---------
/mnt/home/quanyin/dmft_w2k/bin/x_dmft.py -d dmft1 >> dmft1_info.out 2>&1
 
--------- Preparing CHR calculation ---------
/mnt/home/quanyin/dmft_w2k/bin/x_dmft.py -d -m 0 -x 1.0 -w 1.0 dmft2 >> ksum_info.out 2>&1
 
lapw0:  /mnt/home/quanyin/wien2k_08/x -f PuC lapw0 

lapw1:  /mnt/home/quanyin/wien2k_08/x -f PuC lapw1 

lapwso:  /mnt/home/quanyin/wien2k_08/x -f PuC lapwso 

/mnt/home/quanyin/dmft_w2k/bin/ssplit.py
case=PuC, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [22.175000000000001, 22.175000000000001]
Edc= [22.175000000000001, 22.175000000000001]
..... Going over all correlated blocks
icix= 1 cols= [1, 2]

Running ---- ksum -----
/usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec  -port 21004  -np 12 -machinefile /tmp/1004.1.wp10/machines ./dmft dmft1.def >> dmft1_info.out 
 0.00user 0.00system 0:06.69elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k
2400inputs+8outputs (9major+820minor)pagefaults 0swaps

/mnt/home/quanyin/dmft_w2k/bin/sjoin.py -m 1.0
case=PuC, indlt=PuC.dlt?, outdlt=imp.?/Delta.imp, inE=PuC.Eimp?, outE=imp.?/Eimp.inp, m_extn=
icols= {0: [1, 2]}
cols= {1: [1, 2]}
allcols= [1 2]
noccur= [1 1]
icix=1 reading from: PuC.dlt1 cols= [1, 2]
icix=0 saving into: imp.0/Delta.imp cols= [1, 2]

UpdateAtom= False
Running ----- impurity solver -----
Taking care of high frequency
Eimp= [-22.15230922 -21.0433819 ]
Edc= [ 22.175  22.175]
ncorr= 4.84189166985
/mnt/home/quanyin/dmft_w2k/bin/sgather.py
case=PuC, isig=imp.?/sig.out, osig=sig.inp
icols= {0: [1, 2]}
cols= {1: [1, 2]}
icix=0 reading from: imp.0/sig.out cols= [1, 2]

------- 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= [21.765814999678557, 25.134345346944166]
Edc= [22.17499993077314, 22.17499993077314]

/mnt/home/quanyin/dmft_w2k/bin/ssplit.py
case=PuC, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [21.765814999678557, 25.134345346944166]
Edc= [22.17499993077314, 22.17499993077314]
..... Going over all correlated blocks
icix= 1 cols= [1, 2]

dmft2:  /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec  -port 21004  -np 12 -machinefile /tmp/1004.1.wp10/machines ./dmft2 dmft2.def >> dmft2_info.out 
lcore:  /mnt/home/quanyin/wien2k_08/x -f PuC lcore 

mixer:  /mnt/home/quanyin/wien2k_08/x -f PuC mixer 

------- LDA(charge) step 0 0 done ---------
lapw0:  /mnt/home/quanyin/wien2k_08/x -f PuC lapw0 

lapw1:  /mnt/home/quanyin/wien2k_08/x -f PuC lapw1 

lapwso:  /mnt/home/quanyin/wien2k_08/x -f PuC lapwso 

********------ parameter change ------***********
iparams0 = {'lorentz': [1, '# Weather to subtract lorentz from diverging spectral functions and treat it analytically'], 'FirstLorentz': [0, '# First pseudoparticle which could be augmented with lorentz'], 'Th': [0.5, '# Parameter to improve the high frequency self-energy'], 'SearchLorentz': [4.5, '# How far from zero to search fro Lorentz'], 'mOCA': [0.10000000000000001, '#'], 'nc': [[3, 4, 5, 6], '# Impurity occupancies'], 'nf0': [4.7000000000000002, '# Double counting parameter'], 'StartLambda': [-20.0, '# Where to start looking for zero to determin lambda0'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'EndLambda': [1.0, '# Where to stop searching for the lambda0'], 'max_diff': [0.001, '# Maximum difference between steps'], 'Ncentral': [[5], '# Central occupancies for OCA diagrams evaluation'], 'LastLorentz': [10000, '# Last pseudoparticle which could be augmented with lorentz'], 'cutAc': [[-10.0, 10.0], '# Only window [La,Lb] of baths spectra is taken into account'], 'epsilon': [[[-10.0, -3.5], [3.5, 10.0]], '# Parameter to improve the high frequency self-energy'], 'J': [0.5, '# J'], 'LorentzMaxRatio': [1.0, '# How far from zero to search for Lorentz'], 'Q': [8.0, '# A parameter to determin lambda0'], 'U': [5.5, '# Coulomb repulsion (F0)'], 'T': [0.0050000000000000001, '# Temperature'], 'alpha': [0.40000000000000002, '# Mixing for bath spectral function'], 'exe': ['oca', '# Name of the executable'], 'CmpDiff': [-1, '# When calculating Difference, only first CmpDiff particles should be taken into account (-1,all)'], 'Eoca': [0.5, '#'], 'Ex': [[1.0, 1.0, 1.0, 1.0], '# Energy window from ground state treated exactly'], 'followPeak': [-1, '# A mode to determin lambda0'], 'max_steps': [40, '# Maximum number of impurity steps'], 'Ep': [[5.0, 5.0, 5.0, 5.0], '# Energy window from ground state treated approximately'], 'Gh': [0.5, '# Parameter to improve the high frequency self-energy']}
/mnt/home/quanyin/dmft_w2k/bin/ssplit.py
case=PuC, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [21.765814999678557, 25.134345346944166]
Edc= [22.17499993077314, 22.17499993077314]
..... Going over all correlated blocks
icix= 1 cols= [1, 2]

Running ---- ksum -----
/usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec  -port 21004  -np 12 -machinefile /tmp/1004.1.wp10/machines ./dmft dmft1.def >> dmft1_info.out 
 0.00user 0.00system 0:06.74elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k
0inputs+24outputs (0major+829minor)pagefaults 0swaps

/mnt/home/quanyin/dmft_w2k/bin/sjoin.py -m 1.0
case=PuC, indlt=PuC.dlt?, outdlt=imp.?/Delta.imp, inE=PuC.Eimp?, outE=imp.?/Eimp.inp, m_extn=
icols= {0: [1, 2]}
cols= {1: [1, 2]}
allcols= [1 2]
noccur= [1 1]
icix=1 reading from: PuC.dlt1 cols= [1, 2]
icix=0 saving into: imp.0/Delta.imp cols= [1, 2]

UpdateAtom= False
Running ----- impurity solver -----
Taking care of high frequency
Eimp= [-22.11985593 -21.01309134]
Edc= [ 22.17499993  22.17499993]
ncorr= 4.82696587869
/mnt/home/quanyin/dmft_w2k/bin/sgather.py
case=PuC, isig=imp.?/sig.out, osig=sig.inp
icols= {0: [1, 2]}
cols= {1: [1, 2]}
icix=0 reading from: imp.0/sig.out cols= [1, 2]

------- 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= [21.707109476926917, 25.050572443278654]
Edc= [22.174999930803253, 22.174999930803253]

/mnt/home/quanyin/dmft_w2k/bin/ssplit.py
case=PuC, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [21.707109476926917, 25.050572443278654]
Edc= [22.174999930803253, 22.174999930803253]
..... Going over all correlated blocks
icix= 1 cols= [1, 2]

dmft2:  /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec  -port 21004  -np 12 -machinefile /tmp/1004.1.wp10/machines ./dmft2 dmft2.def >> dmft2_info.out 
lcore:  /mnt/home/quanyin/wien2k_08/x -f PuC lcore 

mixer:  /mnt/home/quanyin/wien2k_08/x -f PuC mixer 

------- LDA(charge) step 0 1 done ---------
lapw0:  /mnt/home/quanyin/wien2k_08/x -f PuC lapw0 

lapw1:  /mnt/home/quanyin/wien2k_08/x -f PuC lapw1 

lapwso:  /mnt/home/quanyin/wien2k_08/x -f PuC lapwso 

********------ parameter change ------***********
iparams0 = {'lorentz': [1, '# Weather to subtract lorentz from diverging spectral functions and treat it analytically'], 'FirstLorentz': [0, '# First pseudoparticle which could be augmented with lorentz'], 'Th': [0.5, '# Parameter to improve the high frequency self-energy'], 'SearchLorentz': [4.5, '# How far from zero to search fro Lorentz'], 'mOCA': [0.10000000000000001, '#'], 'nc': [[3, 4, 5, 6], '# Impurity occupancies'], 'nf0': [4.7000000000000002, '# Double counting parameter'], 'StartLambda': [-20.0, '# Where to start looking for zero to determin lambda0'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'EndLambda': [1.0, '# Where to stop searching for the lambda0'], 'max_diff': [0.001, '# Maximum difference between steps'], 'Ncentral': [[5], '# Central occupancies for OCA diagrams evaluation'], 'LastLorentz': [10000, '# Last pseudoparticle which could be augmented with lorentz'], 'cutAc': [[-10.0, 10.0], '# Only window [La,Lb] of baths spectra is taken into account'], 'epsilon': [[[-10.0, -3.5], [3.5, 10.0]], '# Parameter to improve the high frequency self-energy'], 'J': [0.5, '# J'], 'LorentzMaxRatio': [1.0, '# How far from zero to search for Lorentz'], 'Q': [8.0, '# A parameter to determin lambda0'], 'U': [5.5, '# Coulomb repulsion (F0)'], 'T': [0.0050000000000000001, '# Temperature'], 'alpha': [0.40000000000000002, '# Mixing for bath spectral function'], 'exe': ['oca', '# Name of the executable'], 'CmpDiff': [-1, '# When calculating Difference, only first CmpDiff particles should be taken into account (-1,all)'], 'Eoca': [0.5, '#'], 'Ex': [[1.0, 1.0, 1.0, 1.0], '# Energy window from ground state treated exactly'], 'followPeak': [-1, '# A mode to determin lambda0'], 'max_steps': [40, '# Maximum number of impurity steps'], 'Ep': [[5.0, 5.0, 5.0, 5.0], '# Energy window from ground state treated approximately'], 'Gh': [0.5, '# Parameter to improve the high frequency self-energy']}
/mnt/home/quanyin/dmft_w2k/bin/ssplit.py
case=PuC, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [21.707109476926917, 25.050572443278654]
Edc= [22.174999930803253, 22.174999930803253]
..... Going over all correlated blocks
icix= 1 cols= [1, 2]

Running ---- ksum -----
/usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec  -port 21004  -np 12 -machinefile /tmp/1004.1.wp10/machines ./dmft dmft1.def >> dmft1_info.out 
 0.00user 0.01system 0:06.76elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k
0inputs+24outputs (0major+830minor)pagefaults 0swaps

/mnt/home/quanyin/dmft_w2k/bin/sjoin.py -m 1.0
case=PuC, indlt=PuC.dlt?, outdlt=imp.?/Delta.imp, inE=PuC.Eimp?, outE=imp.?/Eimp.inp, m_extn=
icols= {0: [1, 2]}
cols= {1: [1, 2]}
allcols= [1 2]
noccur= [1 1]
icix=1 reading from: PuC.dlt1 cols= [1, 2]
icix=0 saving into: imp.0/Delta.imp cols= [1, 2]

UpdateAtom= False
Running ----- impurity solver -----
Taking care of high frequency
Eimp= [-21.97140814 -20.87251212]
Edc= [ 22.17499993  22.17499993]
ncorr= 4.79467823102
/mnt/home/quanyin/dmft_w2k/bin/sgather.py
case=PuC, isig=imp.?/sig.out, osig=sig.inp
icols= {0: [1, 2]}
cols= {1: [1, 2]}
icix=0 reading from: imp.0/sig.out cols= [1, 2]

------- 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= [21.563828005551397, 24.881570687138911]
Edc= [22.174999930810177, 22.174999930810177]

/mnt/home/quanyin/dmft_w2k/bin/ssplit.py
case=PuC, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [21.563828005551397, 24.881570687138911]
Edc= [22.174999930810177, 22.174999930810177]
..... Going over all correlated blocks
icix= 1 cols= [1, 2]

dmft2:  /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec  -port 21004  -np 12 -machinefile /tmp/1004.1.wp10/machines ./dmft2 dmft2.def >> dmft2_info.out 
lcore:  /mnt/home/quanyin/wien2k_08/x -f PuC lcore 

mixer:  /mnt/home/quanyin/wien2k_08/x -f PuC mixer 

------- LDA(charge) step 0 2 done ---------
lapw0:  /mnt/home/quanyin/wien2k_08/x -f PuC lapw0 

lapw1:  /mnt/home/quanyin/wien2k_08/x -f PuC lapw1 

lapwso:  /mnt/home/quanyin/wien2k_08/x -f PuC lapwso 

********------ parameter change ------***********
iparams0 = {'lorentz': [1, '# Weather to subtract lorentz from diverging spectral functions and treat it analytically'], 'FirstLorentz': [0, '# First pseudoparticle which could be augmented with lorentz'], 'Th': [0.5, '# Parameter to improve the high frequency self-energy'], 'SearchLorentz': [4.5, '# How far from zero to search fro Lorentz'], 'mOCA': [0.10000000000000001, '#'], 'nc': [[3, 4, 5, 6], '# Impurity occupancies'], 'nf0': [4.7000000000000002, '# Double counting parameter'], 'StartLambda': [-20.0, '# Where to start looking for zero to determin lambda0'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'EndLambda': [1.0, '# Where to stop searching for the lambda0'], 'max_diff': [0.001, '# Maximum difference between steps'], 'Ncentral': [[5], '# Central occupancies for OCA diagrams evaluation'], 'LastLorentz': [10000, '# Last pseudoparticle which could be augmented with lorentz'], 'cutAc': [[-10.0, 10.0], '# Only window [La,Lb] of baths spectra is taken into account'], 'epsilon': [[[-10.0, -3.5], [3.5, 10.0]], '# Parameter to improve the high frequency self-energy'], 'J': [0.5, '# J'], 'LorentzMaxRatio': [1.0, '# How far from zero to search for Lorentz'], 'Q': [8.0, '# A parameter to determin lambda0'], 'U': [5.5, '# Coulomb repulsion (F0)'], 'T': [0.0050000000000000001, '# Temperature'], 'alpha': [0.40000000000000002, '# Mixing for bath spectral function'], 'exe': ['oca', '# Name of the executable'], 'CmpDiff': [-1, '# When calculating Difference, only first CmpDiff particles should be taken into account (-1,all)'], 'Eoca': [0.5, '#'], 'Ex': [[1.0, 1.0, 1.0, 1.0], '# Energy window from ground state treated exactly'], 'followPeak': [-1, '# A mode to determin lambda0'], 'max_steps': [40, '# Maximum number of impurity steps'], 'Ep': [[5.0, 5.0, 5.0, 5.0], '# Energy window from ground state treated approximately'], 'Gh': [0.5, '# Parameter to improve the high frequency self-energy']}
/mnt/home/quanyin/dmft_w2k/bin/ssplit.py
case=PuC, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [21.563828005551397, 24.881570687138911]
Edc= [22.174999930810177, 22.174999930810177]
..... Going over all correlated blocks
icix= 1 cols= [1, 2]

Running ---- ksum -----
/usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec  -port 21004  -np 12 -machinefile /tmp/1004.1.wp10/machines ./dmft dmft1.def >> dmft1_info.out 
 0.00user 0.00system 0:06.71elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k
0inputs+24outputs (0major+829minor)pagefaults 0swaps

/mnt/home/quanyin/dmft_w2k/bin/sjoin.py -m 1.0
case=PuC, indlt=PuC.dlt?, outdlt=imp.?/Delta.imp, inE=PuC.Eimp?, outE=imp.?/Eimp.inp, m_extn=
icols= {0: [1, 2]}
cols= {1: [1, 2]}
allcols= [1 2]
noccur= [1 1]
icix=1 reading from: PuC.dlt1 cols= [1, 2]
icix=0 saving into: imp.0/Delta.imp cols= [1, 2]

UpdateAtom= False
Running ----- impurity solver -----
Taking care of high frequency
Eimp= [-21.82144386 -20.7316397 ]
Edc= [ 22.17499993  22.17499993]
ncorr= 4.75394634232
/mnt/home/quanyin/dmft_w2k/bin/sgather.py
case=PuC, isig=imp.?/sig.out, osig=sig.inp
icols= {0: [1, 2]}
cols= {1: [1, 2]}
icix=0 reading from: imp.0/sig.out cols= [1, 2]

------- 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= [21.384417061732062, 24.66736226443226]
Edc= [22.17499993082394, 22.174999930823937]

/mnt/home/quanyin/dmft_w2k/bin/ssplit.py
case=PuC, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [21.384417061732062, 24.66736226443226]
Edc= [22.17499993082394, 22.174999930823937]
..... Going over all correlated blocks
icix= 1 cols= [1, 2]

dmft2:  /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec  -port 21004  -np 12 -machinefile /tmp/1004.1.wp10/machines ./dmft2 dmft2.def >> dmft2_info.out 
lcore:  /mnt/home/quanyin/wien2k_08/x -f PuC lcore 

mixer:  /mnt/home/quanyin/wien2k_08/x -f PuC mixer 

------- LDA(charge) step 0 3 done ---------
lapw0:  /mnt/home/quanyin/wien2k_08/x -f PuC lapw0 

lapw1:  /mnt/home/quanyin/wien2k_08/x -f PuC lapw1 

lapwso:  /mnt/home/quanyin/wien2k_08/x -f PuC lapwso 

********------ parameter change ------***********
iparams0 = {'lorentz': [1, '# Weather to subtract lorentz from diverging spectral functions and treat it analytically'], 'FirstLorentz': [0, '# First pseudoparticle which could be augmented with lorentz'], 'Th': [0.5, '# Parameter to improve the high frequency self-energy'], 'SearchLorentz': [4.5, '# How far from zero to search fro Lorentz'], 'mOCA': [0.10000000000000001, '#'], 'nc': [[3, 4, 5, 6], '# Impurity occupancies'], 'nf0': [4.7000000000000002, '# Double counting parameter'], 'StartLambda': [-20.0, '# Where to start looking for zero to determin lambda0'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'EndLambda': [1.0, '# Where to stop searching for the lambda0'], 'max_diff': [0.001, '# Maximum difference between steps'], 'Ncentral': [[5], '# Central occupancies for OCA diagrams evaluation'], 'LastLorentz': [10000, '# Last pseudoparticle which could be augmented with lorentz'], 'cutAc': [[-10.0, 10.0], '# Only window [La,Lb] of baths spectra is taken into account'], 'epsilon': [[[-10.0, -3.5], [3.5, 10.0]], '# Parameter to improve the high frequency self-energy'], 'J': [0.5, '# J'], 'LorentzMaxRatio': [1.0, '# How far from zero to search for Lorentz'], 'Q': [8.0, '# A parameter to determin lambda0'], 'U': [5.5, '# Coulomb repulsion (F0)'], 'T': [0.0050000000000000001, '# Temperature'], 'alpha': [0.40000000000000002, '# Mixing for bath spectral function'], 'exe': ['oca', '# Name of the executable'], 'CmpDiff': [-1, '# When calculating Difference, only first CmpDiff particles should be taken into account (-1,all)'], 'Eoca': [0.5, '#'], 'Ex': [[1.0, 1.0, 1.0, 1.0], '# Energy window from ground state treated exactly'], 'followPeak': [-1, '# A mode to determin lambda0'], 'max_steps': [40, '# Maximum number of impurity steps'], 'Ep': [[5.0, 5.0, 5.0, 5.0], '# Energy window from ground state treated approximately'], 'Gh': [0.5, '# Parameter to improve the high frequency self-energy']}
/mnt/home/quanyin/dmft_w2k/bin/ssplit.py
case=PuC, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [21.384417061732062, 24.66736226443226]
Edc= [22.17499993082394, 22.174999930823937]
..... Going over all correlated blocks
icix= 1 cols= [1, 2]

Running ---- ksum -----
/usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec  -port 21004  -np 12 -machinefile /tmp/1004.1.wp10/machines ./dmft dmft1.def >> dmft1_info.out 
 0.00user 0.00system 0:06.61elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k
0inputs+24outputs (0major+829minor)pagefaults 0swaps

/mnt/home/quanyin/dmft_w2k/bin/sjoin.py -m 1.0
case=PuC, indlt=PuC.dlt?, outdlt=imp.?/Delta.imp, inE=PuC.Eimp?, outE=imp.?/Eimp.inp, m_extn=
icols= {0: [1, 2]}
cols= {1: [1, 2]}
allcols= [1 2]
noccur= [1 1]
icix=1 reading from: PuC.dlt1 cols= [1, 2]
icix=0 saving into: imp.0/Delta.imp cols= [1, 2]

UpdateAtom= False
Running ----- impurity solver -----
Taking care of high frequency
Eimp= [-21.91033804 -20.81812184]
Edc= [ 22.17499993  22.17499993]
ncorr= 4.78434146247
/mnt/home/quanyin/dmft_w2k/bin/sgather.py
case=PuC, isig=imp.?/sig.out, osig=sig.inp
icols= {0: [1, 2]}
cols= {1: [1, 2]}
icix=0 reading from: imp.0/sig.out cols= [1, 2]

------- 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= [21.516653382226252, 24.828443084931646]
Edc= [22.174999930807697, 22.174999930807697]

/mnt/home/quanyin/dmft_w2k/bin/ssplit.py
case=PuC, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [21.516653382226252, 24.828443084931646]
Edc= [22.174999930807697, 22.174999930807697]
..... Going over all correlated blocks
icix= 1 cols= [1, 2]

dmft2:  /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec  -port 21004  -np 12 -machinefile /tmp/1004.1.wp10/machines ./dmft2 dmft2.def >> dmft2_info.out 
lcore:  /mnt/home/quanyin/wien2k_08/x -f PuC lcore 

mixer:  /mnt/home/quanyin/wien2k_08/x -f PuC mixer 

------- LDA(charge) step 0 4 done ---------
lapw0:  /mnt/home/quanyin/wien2k_08/x -f PuC lapw0 

lapw1:  /mnt/home/quanyin/wien2k_08/x -f PuC lapw1 

lapwso:  /mnt/home/quanyin/wien2k_08/x -f PuC lapwso 

********------ parameter change ------***********
iparams0 = {'lorentz': [1, '# Weather to subtract lorentz from diverging spectral functions and treat it analytically'], 'FirstLorentz': [0, '# First pseudoparticle which could be augmented with lorentz'], 'Th': [0.5, '# Parameter to improve the high frequency self-energy'], 'SearchLorentz': [4.5, '# How far from zero to search fro Lorentz'], 'mOCA': [0.10000000000000001, '#'], 'nc': [[3, 4, 5, 6], '# Impurity occupancies'], 'nf0': [4.7000000000000002, '# Double counting parameter'], 'StartLambda': [-20.0, '# Where to start looking for zero to determin lambda0'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'EndLambda': [1.0, '# Where to stop searching for the lambda0'], 'max_diff': [0.001, '# Maximum difference between steps'], 'Ncentral': [[5], '# Central occupancies for OCA diagrams evaluation'], 'LastLorentz': [10000, '# Last pseudoparticle which could be augmented with lorentz'], 'cutAc': [[-10.0, 10.0], '# Only window [La,Lb] of baths spectra is taken into account'], 'epsilon': [[[-10.0, -3.5], [3.5, 10.0]], '# Parameter to improve the high frequency self-energy'], 'J': [0.5, '# J'], 'LorentzMaxRatio': [1.0, '# How far from zero to search for Lorentz'], 'Q': [8.0, '# A parameter to determin lambda0'], 'U': [5.5, '# Coulomb repulsion (F0)'], 'T': [0.0050000000000000001, '# Temperature'], 'alpha': [0.40000000000000002, '# Mixing for bath spectral function'], 'exe': ['oca', '# Name of the executable'], 'CmpDiff': [-1, '# When calculating Difference, only first CmpDiff particles should be taken into account (-1,all)'], 'Eoca': [0.5, '#'], 'Ex': [[1.0, 1.0, 1.0, 1.0], '# Energy window from ground state treated exactly'], 'followPeak': [-1, '# A mode to determin lambda0'], 'max_steps': [40, '# Maximum number of impurity steps'], 'Ep': [[5.0, 5.0, 5.0, 5.0], '# Energy window from ground state treated approximately'], 'Gh': [0.5, '# Parameter to improve the high frequency self-energy']}
/mnt/home/quanyin/dmft_w2k/bin/ssplit.py
case=PuC, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [21.516653382226252, 24.828443084931646]
Edc= [22.174999930807697, 22.174999930807697]
..... Going over all correlated blocks
icix= 1 cols= [1, 2]

Running ---- ksum -----
/usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec  -port 21004  -np 12 -machinefile /tmp/1004.1.wp10/machines ./dmft dmft1.def >> dmft1_info.out 
 0.00user 0.00system 0:06.40elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k
0inputs+24outputs (0major+830minor)pagefaults 0swaps

/mnt/home/quanyin/dmft_w2k/bin/sjoin.py -m 1.0
case=PuC, indlt=PuC.dlt?, outdlt=imp.?/Delta.imp, inE=PuC.Eimp?, outE=imp.?/Eimp.inp, m_extn=
icols= {0: [1, 2]}
cols= {1: [1, 2]}
allcols= [1 2]
noccur= [1 1]
icix=1 reading from: PuC.dlt1 cols= [1, 2]
icix=0 saving into: imp.0/Delta.imp cols= [1, 2]

UpdateAtom= False
Running ----- impurity solver -----
Taking care of high frequency
Eimp= [-21.91367774 -20.82304593]
Edc= [ 22.17499993  22.17499993]
ncorr= 4.78643346314
/mnt/home/quanyin/dmft_w2k/bin/sgather.py
case=PuC, isig=imp.?/sig.out, osig=sig.inp
icols= {0: [1, 2]}
cols= {1: [1, 2]}
icix=0 reading from: imp.0/sig.out cols= [1, 2]

------- 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= [21.526658253216407, 24.838852164187088]
Edc= [22.174999930809857, 22.174999930809857]

/mnt/home/quanyin/dmft_w2k/bin/ssplit.py
case=PuC, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [21.526658253216407, 24.838852164187088]
Edc= [22.174999930809857, 22.174999930809857]
..... Going over all correlated blocks
icix= 1 cols= [1, 2]

dmft2:  /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec  -port 21004  -np 12 -machinefile /tmp/1004.1.wp10/machines ./dmft2 dmft2.def >> dmft2_info.out 
lcore:  /mnt/home/quanyin/wien2k_08/x -f PuC lcore 

mixer:  /mnt/home/quanyin/wien2k_08/x -f PuC mixer 

------- LDA(charge) step 0 5 done ---------
lapw0:  /mnt/home/quanyin/wien2k_08/x -f PuC lapw0 

lapw1:  /mnt/home/quanyin/wien2k_08/x -f PuC lapw1 

lapwso:  /mnt/home/quanyin/wien2k_08/x -f PuC lapwso 

********------ parameter change ------***********
iparams0 = {'lorentz': [1, '# Weather to subtract lorentz from diverging spectral functions and treat it analytically'], 'FirstLorentz': [0, '# First pseudoparticle which could be augmented with lorentz'], 'Th': [0.5, '# Parameter to improve the high frequency self-energy'], 'SearchLorentz': [4.5, '# How far from zero to search fro Lorentz'], 'mOCA': [0.10000000000000001, '#'], 'nc': [[3, 4, 5, 6], '# Impurity occupancies'], 'nf0': [4.7000000000000002, '# Double counting parameter'], 'StartLambda': [-20.0, '# Where to start looking for zero to determin lambda0'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'EndLambda': [1.0, '# Where to stop searching for the lambda0'], 'max_diff': [0.001, '# Maximum difference between steps'], 'Ncentral': [[5], '# Central occupancies for OCA diagrams evaluation'], 'LastLorentz': [10000, '# Last pseudoparticle which could be augmented with lorentz'], 'cutAc': [[-10.0, 10.0], '# Only window [La,Lb] of baths spectra is taken into account'], 'epsilon': [[[-10.0, -3.5], [3.5, 10.0]], '# Parameter to improve the high frequency self-energy'], 'J': [0.5, '# J'], 'LorentzMaxRatio': [1.0, '# How far from zero to search for Lorentz'], 'Q': [8.0, '# A parameter to determin lambda0'], 'U': [5.5, '# Coulomb repulsion (F0)'], 'T': [0.0050000000000000001, '# Temperature'], 'alpha': [0.40000000000000002, '# Mixing for bath spectral function'], 'exe': ['oca', '# Name of the executable'], 'CmpDiff': [-1, '# When calculating Difference, only first CmpDiff particles should be taken into account (-1,all)'], 'Eoca': [0.5, '#'], 'Ex': [[1.0, 1.0, 1.0, 1.0], '# Energy window from ground state treated exactly'], 'followPeak': [-1, '# A mode to determin lambda0'], 'max_steps': [40, '# Maximum number of impurity steps'], 'Ep': [[5.0, 5.0, 5.0, 5.0], '# Energy window from ground state treated approximately'], 'Gh': [0.5, '# Parameter to improve the high frequency self-energy']}
/mnt/home/quanyin/dmft_w2k/bin/ssplit.py
case=PuC, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [21.526658253216407, 24.838852164187088]
Edc= [22.174999930809857, 22.174999930809857]
..... Going over all correlated blocks
icix= 1 cols= [1, 2]

Running ---- ksum -----
/usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec  -port 21004  -np 12 -machinefile /tmp/1004.1.wp10/machines ./dmft dmft1.def >> dmft1_info.out 
 0.00user 0.00system 0:06.61elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k
0inputs+16outputs (0major+830minor)pagefaults 0swaps

/mnt/home/quanyin/dmft_w2k/bin/sjoin.py -m 1.0
case=PuC, indlt=PuC.dlt?, outdlt=imp.?/Delta.imp, inE=PuC.Eimp?, outE=imp.?/Eimp.inp, m_extn=
icols= {0: [1, 2]}
cols= {1: [1, 2]}
allcols= [1 2]
noccur= [1 1]
icix=1 reading from: PuC.dlt1 cols= [1, 2]
icix=0 saving into: imp.0/Delta.imp cols= [1, 2]

UpdateAtom= False
Running ----- impurity solver -----
Taking care of high frequency
Eimp= [-21.95086047 -20.858858  ]
Edc= [ 22.17499993  22.17499993]
ncorr= 4.79724498951
/mnt/home/quanyin/dmft_w2k/bin/sgather.py
case=PuC, isig=imp.?/sig.out, osig=sig.inp
icols= {0: [1, 2]}
cols= {1: [1, 2]}
icix=0 reading from: imp.0/sig.out cols= [1, 2]

------- 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= [21.5739646361518, 24.89594602560717]
Edc= [22.17499993080509, 22.17499993080509]

/mnt/home/quanyin/dmft_w2k/bin/ssplit.py
case=PuC, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [21.5739646361518, 24.89594602560717]
Edc= [22.17499993080509, 22.17499993080509]
..... Going over all correlated blocks
icix= 1 cols= [1, 2]

dmft2:  /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec  -port 21004  -np 12 -machinefile /tmp/1004.1.wp10/machines ./dmft2 dmft2.def >> dmft2_info.out 
lcore:  /mnt/home/quanyin/wien2k_08/x -f PuC lcore 

mixer:  /mnt/home/quanyin/wien2k_08/x -f PuC mixer 

------- LDA(charge) step 0 6 done ---------
lapw0:  /mnt/home/quanyin/wien2k_08/x -f PuC lapw0 

lapw1:  /mnt/home/quanyin/wien2k_08/x -f PuC lapw1 

lapwso:  /mnt/home/quanyin/wien2k_08/x -f PuC lapwso 

********------ parameter change ------***********
iparams0 = {'lorentz': [1, '# Weather to subtract lorentz from diverging spectral functions and treat it analytically'], 'FirstLorentz': [0, '# First pseudoparticle which could be augmented with lorentz'], 'Th': [0.5, '# Parameter to improve the high frequency self-energy'], 'SearchLorentz': [4.5, '# How far from zero to search fro Lorentz'], 'mOCA': [0.10000000000000001, '#'], 'nc': [[3, 4, 5, 6], '# Impurity occupancies'], 'nf0': [4.7000000000000002, '# Double counting parameter'], 'StartLambda': [-20.0, '# Where to start looking for zero to determin lambda0'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'EndLambda': [1.0, '# Where to stop searching for the lambda0'], 'max_diff': [0.001, '# Maximum difference between steps'], 'Ncentral': [[5], '# Central occupancies for OCA diagrams evaluation'], 'LastLorentz': [10000, '# Last pseudoparticle which could be augmented with lorentz'], 'cutAc': [[-10.0, 10.0], '# Only window [La,Lb] of baths spectra is taken into account'], 'epsilon': [[[-10.0, -3.5], [3.5, 10.0]], '# Parameter to improve the high frequency self-energy'], 'J': [0.5, '# J'], 'LorentzMaxRatio': [1.0, '# How far from zero to search for Lorentz'], 'Q': [8.0, '# A parameter to determin lambda0'], 'U': [5.5, '# Coulomb repulsion (F0)'], 'T': [0.0050000000000000001, '# Temperature'], 'alpha': [0.40000000000000002, '# Mixing for bath spectral function'], 'exe': ['oca', '# Name of the executable'], 'CmpDiff': [-1, '# When calculating Difference, only first CmpDiff particles should be taken into account (-1,all)'], 'Eoca': [0.5, '#'], 'Ex': [[1.0, 1.0, 1.0, 1.0], '# Energy window from ground state treated exactly'], 'followPeak': [-1, '# A mode to determin lambda0'], 'max_steps': [40, '# Maximum number of impurity steps'], 'Ep': [[5.0, 5.0, 5.0, 5.0], '# Energy window from ground state treated approximately'], 'Gh': [0.5, '# Parameter to improve the high frequency self-energy']}
/mnt/home/quanyin/dmft_w2k/bin/ssplit.py
case=PuC, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [21.5739646361518, 24.89594602560717]
Edc= [22.17499993080509, 22.17499993080509]
..... Going over all correlated blocks
icix= 1 cols= [1, 2]

Running ---- ksum -----
/usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec  -port 21004  -np 12 -machinefile /tmp/1004.1.wp10/machines ./dmft dmft1.def >> dmft1_info.out 
 0.00user 0.00system 0:07.15elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k
0inputs+24outputs (0major+829minor)pagefaults 0swaps

/mnt/home/quanyin/dmft_w2k/bin/sjoin.py -m 1.0
case=PuC, indlt=PuC.dlt?, outdlt=imp.?/Delta.imp, inE=PuC.Eimp?, outE=imp.?/Eimp.inp, m_extn=
icols= {0: [1, 2]}
cols= {1: [1, 2]}
allcols= [1 2]
noccur= [1 1]
icix=1 reading from: PuC.dlt1 cols= [1, 2]
icix=0 saving into: imp.0/Delta.imp cols= [1, 2]

UpdateAtom= False
Running ----- impurity solver -----
Taking care of high frequency
Eimp= [-21.94567671 -20.85667056]
Edc= [ 22.17499993  22.17499993]
ncorr= 4.79834599203
/mnt/home/quanyin/dmft_w2k/bin/sgather.py
case=PuC, isig=imp.?/sig.out, osig=sig.inp
icols= {0: [1, 2]}
cols= {1: [1, 2]}
icix=0 reading from: imp.0/sig.out cols= [1, 2]

------- 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= [21.578693432476644, 24.901826744002797]
Edc= [22.174999930804294, 22.174999930804294]

/mnt/home/quanyin/dmft_w2k/bin/ssplit.py
case=PuC, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [21.578693432476644, 24.901826744002797]
Edc= [22.174999930804294, 22.174999930804294]
..... Going over all correlated blocks
icix= 1 cols= [1, 2]

dmft2:  /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec  -port 21004  -np 12 -machinefile /tmp/1004.1.wp10/machines ./dmft2 dmft2.def >> dmft2_info.out 
lcore:  /mnt/home/quanyin/wien2k_08/x -f PuC lcore 

mixer:  /mnt/home/quanyin/wien2k_08/x -f PuC mixer 

------- LDA(charge) step 0 7 done ---------
lapw0:  /mnt/home/quanyin/wien2k_08/x -f PuC lapw0 

lapw1:  /mnt/home/quanyin/wien2k_08/x -f PuC lapw1 

lapwso:  /mnt/home/quanyin/wien2k_08/x -f PuC lapwso 

********------ parameter change ------***********
iparams0 = {'lorentz': [1, '# Weather to subtract lorentz from diverging spectral functions and treat it analytically'], 'FirstLorentz': [0, '# First pseudoparticle which could be augmented with lorentz'], 'Th': [0.5, '# Parameter to improve the high frequency self-energy'], 'SearchLorentz': [4.5, '# How far from zero to search fro Lorentz'], 'mOCA': [0.10000000000000001, '#'], 'nc': [[3, 4, 5, 6], '# Impurity occupancies'], 'nf0': [4.7000000000000002, '# Double counting parameter'], 'StartLambda': [-20.0, '# Where to start looking for zero to determin lambda0'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'EndLambda': [1.0, '# Where to stop searching for the lambda0'], 'max_diff': [0.001, '# Maximum difference between steps'], 'Ncentral': [[5], '# Central occupancies for OCA diagrams evaluation'], 'LastLorentz': [10000, '# Last pseudoparticle which could be augmented with lorentz'], 'cutAc': [[-10.0, 10.0], '# Only window [La,Lb] of baths spectra is taken into account'], 'epsilon': [[[-10.0, -3.5], [3.5, 10.0]], '# Parameter to improve the high frequency self-energy'], 'J': [0.5, '# J'], 'LorentzMaxRatio': [1.0, '# How far from zero to search for Lorentz'], 'Q': [8.0, '# A parameter to determin lambda0'], 'U': [5.5, '# Coulomb repulsion (F0)'], 'T': [0.0050000000000000001, '# Temperature'], 'alpha': [0.40000000000000002, '# Mixing for bath spectral function'], 'exe': ['oca', '# Name of the executable'], 'CmpDiff': [-1, '# When calculating Difference, only first CmpDiff particles should be taken into account (-1,all)'], 'Eoca': [0.5, '#'], 'Ex': [[1.0, 1.0, 1.0, 1.0], '# Energy window from ground state treated exactly'], 'followPeak': [-1, '# A mode to determin lambda0'], 'max_steps': [40, '# Maximum number of impurity steps'], 'Ep': [[5.0, 5.0, 5.0, 5.0], '# Energy window from ground state treated approximately'], 'Gh': [0.5, '# Parameter to improve the high frequency self-energy']}
/mnt/home/quanyin/dmft_w2k/bin/ssplit.py
case=PuC, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [21.578693432476644, 24.901826744002797]
Edc= [22.174999930804294, 22.174999930804294]
..... Going over all correlated blocks
icix= 1 cols= [1, 2]

Running ---- ksum -----
/usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec  -port 21004  -np 12 -machinefile /tmp/1004.1.wp10/machines ./dmft dmft1.def >> dmft1_info.out 
 0.00user 0.00system 0:06.49elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k
0inputs+24outputs (0major+829minor)pagefaults 0swaps

/mnt/home/quanyin/dmft_w2k/bin/sjoin.py -m 1.0
case=PuC, indlt=PuC.dlt?, outdlt=imp.?/Delta.imp, inE=PuC.Eimp?, outE=imp.?/Eimp.inp, m_extn=
icols= {0: [1, 2]}
cols= {1: [1, 2]}
allcols= [1 2]
noccur= [1 1]
icix=1 reading from: PuC.dlt1 cols= [1, 2]
icix=0 saving into: imp.0/Delta.imp cols= [1, 2]

UpdateAtom= False
Running ----- impurity solver -----
Taking care of high frequency
Eimp= [-21.86463539 -20.77226996]
Edc= [ 22.17499993  22.17499993]
ncorr= 4.76610020495
/mnt/home/quanyin/dmft_w2k/bin/sgather.py
case=PuC, isig=imp.?/sig.out, osig=sig.inp
icols= {0: [1, 2]}
cols= {1: [1, 2]}
icix=0 reading from: imp.0/sig.out cols= [1, 2]

------- 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= [21.43863832348698, 24.730763699988252]
Edc= [22.174999930822306, 22.174999930822306]

/mnt/home/quanyin/dmft_w2k/bin/ssplit.py
case=PuC, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [21.43863832348698, 24.730763699988252]
Edc= [22.174999930822306, 22.174999930822306]
..... Going over all correlated blocks
icix= 1 cols= [1, 2]

dmft2:  /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec  -port 21004  -np 12 -machinefile /tmp/1004.1.wp10/machines ./dmft2 dmft2.def >> dmft2_info.out 
lcore:  /mnt/home/quanyin/wien2k_08/x -f PuC lcore 

mixer:  /mnt/home/quanyin/wien2k_08/x -f PuC mixer 

------- LDA(charge) step 0 8 done ---------
lapw0:  /mnt/home/quanyin/wien2k_08/x -f PuC lapw0 

lapw1:  /mnt/home/quanyin/wien2k_08/x -f PuC lapw1 

lapwso:  /mnt/home/quanyin/wien2k_08/x -f PuC lapwso 

********------ parameter change ------***********
iparams0 = {'lorentz': [1, '# Weather to subtract lorentz from diverging spectral functions and treat it analytically'], 'FirstLorentz': [0, '# First pseudoparticle which could be augmented with lorentz'], 'Th': [0.5, '# Parameter to improve the high frequency self-energy'], 'SearchLorentz': [4.5, '# How far from zero to search fro Lorentz'], 'mOCA': [0.10000000000000001, '#'], 'nc': [[3, 4, 5, 6], '# Impurity occupancies'], 'nf0': [4.7000000000000002, '# Double counting parameter'], 'StartLambda': [-20.0, '# Where to start looking for zero to determin lambda0'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'EndLambda': [1.0, '# Where to stop searching for the lambda0'], 'max_diff': [0.001, '# Maximum difference between steps'], 'Ncentral': [[5], '# Central occupancies for OCA diagrams evaluation'], 'LastLorentz': [10000, '# Last pseudoparticle which could be augmented with lorentz'], 'cutAc': [[-10.0, 10.0], '# Only window [La,Lb] of baths spectra is taken into account'], 'epsilon': [[[-10.0, -3.5], [3.5, 10.0]], '# Parameter to improve the high frequency self-energy'], 'J': [0.5, '# J'], 'LorentzMaxRatio': [1.0, '# How far from zero to search for Lorentz'], 'Q': [8.0, '# A parameter to determin lambda0'], 'U': [5.5, '# Coulomb repulsion (F0)'], 'T': [0.0050000000000000001, '# Temperature'], 'alpha': [0.40000000000000002, '# Mixing for bath spectral function'], 'exe': ['oca', '# Name of the executable'], 'CmpDiff': [-1, '# When calculating Difference, only first CmpDiff particles should be taken into account (-1,all)'], 'Eoca': [0.5, '#'], 'Ex': [[1.0, 1.0, 1.0, 1.0], '# Energy window from ground state treated exactly'], 'followPeak': [-1, '# A mode to determin lambda0'], 'max_steps': [40, '# Maximum number of impurity steps'], 'Ep': [[5.0, 5.0, 5.0, 5.0], '# Energy window from ground state treated approximately'], 'Gh': [0.5, '# Parameter to improve the high frequency self-energy']}
/mnt/home/quanyin/dmft_w2k/bin/ssplit.py
case=PuC, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [21.43863832348698, 24.730763699988252]
Edc= [22.174999930822306, 22.174999930822306]
..... Going over all correlated blocks
icix= 1 cols= [1, 2]

Running ---- ksum -----
/usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec  -port 21004  -np 12 -machinefile /tmp/1004.1.wp10/machines ./dmft dmft1.def >> dmft1_info.out 
 0.00user 0.00system 0:06.71elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k
0inputs+24outputs (0major+828minor)pagefaults 0swaps

/mnt/home/quanyin/dmft_w2k/bin/sjoin.py -m 1.0
case=PuC, indlt=PuC.dlt?, outdlt=imp.?/Delta.imp, inE=PuC.Eimp?, outE=imp.?/Eimp.inp, m_extn=
icols= {0: [1, 2]}
cols= {1: [1, 2]}
allcols= [1 2]
noccur= [1 1]
icix=1 reading from: PuC.dlt1 cols= [1, 2]
icix=0 saving into: imp.0/Delta.imp cols= [1, 2]

UpdateAtom= False
Running ----- impurity solver -----
Taking care of high frequency
Eimp= [-21.86011341 -20.76899753]
Edc= [ 22.17499993  22.17499993]
ncorr= 4.76914072562
/mnt/home/quanyin/dmft_w2k/bin/sgather.py
case=PuC, isig=imp.?/sig.out, osig=sig.inp
icols= {0: [1, 2]}
cols= {1: [1, 2]}
icix=0 reading from: imp.0/sig.out cols= [1, 2]

------- 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= [21.450425341702029, 24.747957878079838]
Edc= [22.174999930815442, 22.174999930815439]

/mnt/home/quanyin/dmft_w2k/bin/ssplit.py
case=PuC, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [21.450425341702029, 24.747957878079838]
Edc= [22.174999930815442, 22.174999930815439]
..... Going over all correlated blocks
icix= 1 cols= [1, 2]

dmft2:  /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec  -port 21004  -np 12 -machinefile /tmp/1004.1.wp10/machines ./dmft2 dmft2.def >> dmft2_info.out 
lcore:  /mnt/home/quanyin/wien2k_08/x -f PuC lcore 

mixer:  /mnt/home/quanyin/wien2k_08/x -f PuC mixer 

------- LDA(charge) step 0 9 done ---------
lapw0:  /mnt/home/quanyin/wien2k_08/x -f PuC lapw0 

lapw1:  /mnt/home/quanyin/wien2k_08/x -f PuC lapw1 

lapwso:  /mnt/home/quanyin/wien2k_08/x -f PuC lapwso 

********------ parameter change ------***********
iparams0 = {'lorentz': [1, '# Weather to subtract lorentz from diverging spectral functions and treat it analytically'], 'FirstLorentz': [0, '# First pseudoparticle which could be augmented with lorentz'], 'Th': [0.5, '# Parameter to improve the high frequency self-energy'], 'SearchLorentz': [4.5, '# How far from zero to search fro Lorentz'], 'mOCA': [0.10000000000000001, '#'], 'nc': [[3, 4, 5, 6], '# Impurity occupancies'], 'nf0': [4.7000000000000002, '# Double counting parameter'], 'StartLambda': [-20.0, '# Where to start looking for zero to determin lambda0'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'EndLambda': [1.0, '# Where to stop searching for the lambda0'], 'max_diff': [0.001, '# Maximum difference between steps'], 'Ncentral': [[5], '# Central occupancies for OCA diagrams evaluation'], 'LastLorentz': [10000, '# Last pseudoparticle which could be augmented with lorentz'], 'cutAc': [[-10.0, 10.0], '# Only window [La,Lb] of baths spectra is taken into account'], 'epsilon': [[[-10.0, -3.5], [3.5, 10.0]], '# Parameter to improve the high frequency self-energy'], 'J': [0.5, '# J'], 'LorentzMaxRatio': [1.0, '# How far from zero to search for Lorentz'], 'Q': [8.0, '# A parameter to determin lambda0'], 'U': [5.5, '# Coulomb repulsion (F0)'], 'T': [0.0050000000000000001, '# Temperature'], 'alpha': [0.40000000000000002, '# Mixing for bath spectral function'], 'exe': ['oca', '# Name of the executable'], 'CmpDiff': [-1, '# When calculating Difference, only first CmpDiff particles should be taken into account (-1,all)'], 'Eoca': [0.5, '#'], 'Ex': [[1.0, 1.0, 1.0, 1.0], '# Energy window from ground state treated exactly'], 'followPeak': [-1, '# A mode to determin lambda0'], 'max_steps': [40, '# Maximum number of impurity steps'], 'Ep': [[5.0, 5.0, 5.0, 5.0], '# Energy window from ground state treated approximately'], 'Gh': [0.5, '# Parameter to improve the high frequency self-energy']}
/mnt/home/quanyin/dmft_w2k/bin/ssplit.py
case=PuC, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [21.450425341702029, 24.747957878079838]
Edc= [22.174999930815442, 22.174999930815439]
..... Going over all correlated blocks
icix= 1 cols= [1, 2]

Running ---- ksum -----
/usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec  -port 21004  -np 12 -machinefile /tmp/1004.1.wp10/machines ./dmft dmft1.def >> dmft1_info.out 
 0.00user 0.00system 0:06.61elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k
0inputs+24outputs (0major+829minor)pagefaults 0swaps

/mnt/home/quanyin/dmft_w2k/bin/sjoin.py -m 1.0
case=PuC, indlt=PuC.dlt?, outdlt=imp.?/Delta.imp, inE=PuC.Eimp?, outE=imp.?/Eimp.inp, m_extn=
icols= {0: [1, 2]}
cols= {1: [1, 2]}
allcols= [1 2]
noccur= [1 1]
icix=1 reading from: PuC.dlt1 cols= [1, 2]
icix=0 saving into: imp.0/Delta.imp cols= [1, 2]

UpdateAtom= False
Running ----- impurity solver -----
Taking care of high frequency
Eimp= [-21.74677971 -20.65449102]
Edc= [ 22.17499993  22.17499993]
ncorr= 4.72418233769
/mnt/home/quanyin/dmft_w2k/bin/sgather.py
case=PuC, isig=imp.?/sig.out, osig=sig.inp
icols= {0: [1, 2]}
cols= {1: [1, 2]}
icix=0 reading from: imp.0/sig.out cols= [1, 2]

------- DMFT part of the step #  0 done ---------

Averaging over the following self-energies ['sig.inp.11.1']
saverage.py -o sig.inp sig.inp.11.1
files to average over: ['sig.inp.11.1']
output:  sig.inp
s_oo= [21.253765776213825, 24.510496584000101]
Edc= [22.174999930835806, 22.174999930835806]

/mnt/home/quanyin/dmft_w2k/bin/ssplit.py
case=PuC, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [21.253765776213825, 24.510496584000101]
Edc= [22.174999930835806, 22.174999930835806]
..... Going over all correlated blocks
icix= 1 cols= [1, 2]

dmft2:  /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec  -port 21004  -np 12 -machinefile /tmp/1004.1.wp10/machines ./dmft2 dmft2.def >> dmft2_info.out 
lcore:  /mnt/home/quanyin/wien2k_08/x -f PuC lcore 

mixer:  /mnt/home/quanyin/wien2k_08/x -f PuC mixer 

------- LDA(charge) step 0 10 done ---------
lapw0:  /mnt/home/quanyin/wien2k_08/x -f PuC lapw0 

lapw1:  /mnt/home/quanyin/wien2k_08/x -f PuC lapw1 

lapwso:  /mnt/home/quanyin/wien2k_08/x -f PuC lapwso 

********------ parameter change ------***********
iparams0 = {'lorentz': [1, '# Weather to subtract lorentz from diverging spectral functions and treat it analytically'], 'FirstLorentz': [0, '# First pseudoparticle which could be augmented with lorentz'], 'Th': [0.5, '# Parameter to improve the high frequency self-energy'], 'SearchLorentz': [4.5, '# How far from zero to search fro Lorentz'], 'mOCA': [0.10000000000000001, '#'], 'nc': [[3, 4, 5, 6], '# Impurity occupancies'], 'nf0': [4.7000000000000002, '# Double counting parameter'], 'StartLambda': [-20.0, '# Where to start looking for zero to determin lambda0'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'EndLambda': [1.0, '# Where to stop searching for the lambda0'], 'max_diff': [0.001, '# Maximum difference between steps'], 'Ncentral': [[5], '# Central occupancies for OCA diagrams evaluation'], 'LastLorentz': [10000, '# Last pseudoparticle which could be augmented with lorentz'], 'cutAc': [[-10.0, 10.0], '# Only window [La,Lb] of baths spectra is taken into account'], 'epsilon': [[[-10.0, -3.5], [3.5, 10.0]], '# Parameter to improve the high frequency self-energy'], 'J': [0.5, '# J'], 'LorentzMaxRatio': [1.0, '# How far from zero to search for Lorentz'], 'Q': [8.0, '# A parameter to determin lambda0'], 'U': [5.5, '# Coulomb repulsion (F0)'], 'T': [0.0050000000000000001, '# Temperature'], 'alpha': [0.40000000000000002, '# Mixing for bath spectral function'], 'exe': ['oca', '# Name of the executable'], 'CmpDiff': [-1, '# When calculating Difference, only first CmpDiff particles should be taken into account (-1,all)'], 'Eoca': [0.5, '#'], 'Ex': [[1.0, 1.0, 1.0, 1.0], '# Energy window from ground state treated exactly'], 'followPeak': [-1, '# A mode to determin lambda0'], 'max_steps': [40, '# Maximum number of impurity steps'], 'Ep': [[5.0, 5.0, 5.0, 5.0], '# Energy window from ground state treated approximately'], 'Gh': [0.5, '# Parameter to improve the high frequency self-energy']}
/mnt/home/quanyin/dmft_w2k/bin/ssplit.py
case=PuC, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [21.253765776213825, 24.510496584000101]
Edc= [22.174999930835806, 22.174999930835806]
..... Going over all correlated blocks
icix= 1 cols= [1, 2]

Running ---- ksum -----
/usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec  -port 21004  -np 12 -machinefile /tmp/1004.1.wp10/machines ./dmft dmft1.def >> dmft1_info.out 
 0.00user 0.00system 0:06.53elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k
0inputs+24outputs (0major+829minor)pagefaults 0swaps

/mnt/home/quanyin/dmft_w2k/bin/sjoin.py -m 1.0
case=PuC, indlt=PuC.dlt?, outdlt=imp.?/Delta.imp, inE=PuC.Eimp?, outE=imp.?/Eimp.inp, m_extn=
icols= {0: [1, 2]}
cols= {1: [1, 2]}
allcols= [1 2]
noccur= [1 1]
icix=1 reading from: PuC.dlt1 cols= [1, 2]
icix=0 saving into: imp.0/Delta.imp cols= [1, 2]

UpdateAtom= False
Running ----- impurity solver -----
Taking care of high frequency
Eimp= [-21.83624337 -20.74307786]
Edc= [ 22.17499993  22.17499993]
ncorr= 4.75793394007
/mnt/home/quanyin/dmft_w2k/bin/sgather.py
case=PuC, isig=imp.?/sig.out, osig=sig.inp
icols= {0: [1, 2]}
cols= {1: [1, 2]}
icix=0 reading from: imp.0/sig.out cols= [1, 2]

------- DMFT part of the step #  0 done ---------

Averaging over the following self-energies ['sig.inp.12.1']
saverage.py -o sig.inp sig.inp.12.1
files to average over: ['sig.inp.12.1']
output:  sig.inp
s_oo= [21.400588574996107, 24.689377419552336]
Edc= [22.174999930817517, 22.174999930817513]

/mnt/home/quanyin/dmft_w2k/bin/ssplit.py
case=PuC, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [21.400588574996107, 24.689377419552336]
Edc= [22.174999930817517, 22.174999930817513]
..... Going over all correlated blocks
icix= 1 cols= [1, 2]

dmft2:  /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec  -port 21004  -np 12 -machinefile /tmp/1004.1.wp10/machines ./dmft2 dmft2.def >> dmft2_info.out 
lcore:  /mnt/home/quanyin/wien2k_08/x -f PuC lcore 

mixer:  /mnt/home/quanyin/wien2k_08/x -f PuC mixer 

------- LDA(charge) step 0 11 done ---------
lapw0:  /mnt/home/quanyin/wien2k_08/x -f PuC lapw0 

lapw1:  /mnt/home/quanyin/wien2k_08/x -f PuC lapw1 

lapwso:  /mnt/home/quanyin/wien2k_08/x -f PuC lapwso 

********------ parameter change ------***********
iparams0 = {'lorentz': [1, '# Weather to subtract lorentz from diverging spectral functions and treat it analytically'], 'FirstLorentz': [0, '# First pseudoparticle which could be augmented with lorentz'], 'Th': [0.5, '# Parameter to improve the high frequency self-energy'], 'SearchLorentz': [4.5, '# How far from zero to search fro Lorentz'], 'mOCA': [0.10000000000000001, '#'], 'nc': [[3, 4, 5, 6], '# Impurity occupancies'], 'nf0': [4.7000000000000002, '# Double counting parameter'], 'StartLambda': [-20.0, '# Where to start looking for zero to determin lambda0'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'EndLambda': [1.0, '# Where to stop searching for the lambda0'], 'max_diff': [0.001, '# Maximum difference between steps'], 'Ncentral': [[5], '# Central occupancies for OCA diagrams evaluation'], 'LastLorentz': [10000, '# Last pseudoparticle which could be augmented with lorentz'], 'cutAc': [[-10.0, 10.0], '# Only window [La,Lb] of baths spectra is taken into account'], 'epsilon': [[[-10.0, -3.5], [3.5, 10.0]], '# Parameter to improve the high frequency self-energy'], 'J': [0.5, '# J'], 'LorentzMaxRatio': [1.0, '# How far from zero to search for Lorentz'], 'Q': [8.0, '# A parameter to determin lambda0'], 'U': [5.5, '# Coulomb repulsion (F0)'], 'T': [0.0050000000000000001, '# Temperature'], 'alpha': [0.40000000000000002, '# Mixing for bath spectral function'], 'exe': ['oca', '# Name of the executable'], 'CmpDiff': [-1, '# When calculating Difference, only first CmpDiff particles should be taken into account (-1,all)'], 'Eoca': [0.5, '#'], 'Ex': [[1.0, 1.0, 1.0, 1.0], '# Energy window from ground state treated exactly'], 'followPeak': [-1, '# A mode to determin lambda0'], 'max_steps': [40, '# Maximum number of impurity steps'], 'Ep': [[5.0, 5.0, 5.0, 5.0], '# Energy window from ground state treated approximately'], 'Gh': [0.5, '# Parameter to improve the high frequency self-energy']}
/mnt/home/quanyin/dmft_w2k/bin/ssplit.py
case=PuC, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [21.400588574996107, 24.689377419552336]
Edc= [22.174999930817517, 22.174999930817513]
..... Going over all correlated blocks
icix= 1 cols= [1, 2]

Running ---- ksum -----
/usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec  -port 21004  -np 12 -machinefile /tmp/1004.1.wp10/machines ./dmft dmft1.def >> dmft1_info.out 
 0.00user 0.00system 0:06.55elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k
0inputs+16outputs (0major+829minor)pagefaults 0swaps

/mnt/home/quanyin/dmft_w2k/bin/sjoin.py -m 1.0
case=PuC, indlt=PuC.dlt?, outdlt=imp.?/Delta.imp, inE=PuC.Eimp?, outE=imp.?/Eimp.inp, m_extn=
icols= {0: [1, 2]}
cols= {1: [1, 2]}
allcols= [1 2]
noccur= [1 1]
icix=1 reading from: PuC.dlt1 cols= [1, 2]
icix=0 saving into: imp.0/Delta.imp cols= [1, 2]

UpdateAtom= False
Running ----- impurity solver -----
Taking care of high frequency
Eimp= [-21.81999431 -20.72624769]
Edc= [ 22.17499993  22.17499993]
ncorr= 4.74993265451
/mnt/home/quanyin/dmft_w2k/bin/sgather.py
case=PuC, isig=imp.?/sig.out, osig=sig.inp
icols= {0: [1, 2]}
cols= {1: [1, 2]}
icix=0 reading from: imp.0/sig.out cols= [1, 2]

------- DMFT part of the step #  0 done ---------

Averaging over the following self-energies ['sig.inp.13.1']
saverage.py -o sig.inp sig.inp.13.1
files to average over: ['sig.inp.13.1']
output:  sig.inp
s_oo= [21.367053124110299, 24.646018038933967]
Edc= [22.174999930826463, 22.174999930826463]

/mnt/home/quanyin/dmft_w2k/bin/ssplit.py
case=PuC, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [21.367053124110299, 24.646018038933967]
Edc= [22.174999930826463, 22.174999930826463]
..... Going over all correlated blocks
icix= 1 cols= [1, 2]

dmft2:  /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec  -port 21004  -np 12 -machinefile /tmp/1004.1.wp10/machines ./dmft2 dmft2.def >> dmft2_info.out 
lcore:  /mnt/home/quanyin/wien2k_08/x -f PuC lcore 

mixer:  /mnt/home/quanyin/wien2k_08/x -f PuC mixer 

------- LDA(charge) step 0 12 done ---------
lapw0:  /mnt/home/quanyin/wien2k_08/x -f PuC lapw0 

lapw1:  /mnt/home/quanyin/wien2k_08/x -f PuC lapw1 

lapwso:  /mnt/home/quanyin/wien2k_08/x -f PuC lapwso 

********------ parameter change ------***********
iparams0 = {'lorentz': [1, '# Weather to subtract lorentz from diverging spectral functions and treat it analytically'], 'FirstLorentz': [0, '# First pseudoparticle which could be augmented with lorentz'], 'Th': [0.5, '# Parameter to improve the high frequency self-energy'], 'SearchLorentz': [4.5, '# How far from zero to search fro Lorentz'], 'mOCA': [0.10000000000000001, '#'], 'nc': [[3, 4, 5, 6], '# Impurity occupancies'], 'nf0': [4.7000000000000002, '# Double counting parameter'], 'StartLambda': [-20.0, '# Where to start looking for zero to determin lambda0'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'EndLambda': [1.0, '# Where to stop searching for the lambda0'], 'max_diff': [0.001, '# Maximum difference between steps'], 'Ncentral': [[5], '# Central occupancies for OCA diagrams evaluation'], 'LastLorentz': [10000, '# Last pseudoparticle which could be augmented with lorentz'], 'cutAc': [[-10.0, 10.0], '# Only window [La,Lb] of baths spectra is taken into account'], 'epsilon': [[[-10.0, -3.5], [3.5, 10.0]], '# Parameter to improve the high frequency self-energy'], 'J': [0.5, '# J'], 'LorentzMaxRatio': [1.0, '# How far from zero to search for Lorentz'], 'Q': [8.0, '# A parameter to determin lambda0'], 'U': [5.5, '# Coulomb repulsion (F0)'], 'T': [0.0050000000000000001, '# Temperature'], 'alpha': [0.40000000000000002, '# Mixing for bath spectral function'], 'exe': ['oca', '# Name of the executable'], 'CmpDiff': [-1, '# When calculating Difference, only first CmpDiff particles should be taken into account (-1,all)'], 'Eoca': [0.5, '#'], 'Ex': [[1.0, 1.0, 1.0, 1.0], '# Energy window from ground state treated exactly'], 'followPeak': [-1, '# A mode to determin lambda0'], 'max_steps': [40, '# Maximum number of impurity steps'], 'Ep': [[5.0, 5.0, 5.0, 5.0], '# Energy window from ground state treated approximately'], 'Gh': [0.5, '# Parameter to improve the high frequency self-energy']}
/mnt/home/quanyin/dmft_w2k/bin/ssplit.py
case=PuC, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [21.367053124110299, 24.646018038933967]
Edc= [22.174999930826463, 22.174999930826463]
..... Going over all correlated blocks
icix= 1 cols= [1, 2]

Running ---- ksum -----
/usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec  -port 21004  -np 12 -machinefile /tmp/1004.1.wp10/machines ./dmft dmft1.def >> dmft1_info.out 
 0.00user 0.00system 0:06.61elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k
0inputs+24outputs (0major+829minor)pagefaults 0swaps

/mnt/home/quanyin/dmft_w2k/bin/sjoin.py -m 1.0
case=PuC, indlt=PuC.dlt?, outdlt=imp.?/Delta.imp, inE=PuC.Eimp?, outE=imp.?/Eimp.inp, m_extn=
icols= {0: [1, 2]}
cols= {1: [1, 2]}
allcols= [1 2]
noccur= [1 1]
icix=1 reading from: PuC.dlt1 cols= [1, 2]
icix=0 saving into: imp.0/Delta.imp cols= [1, 2]

UpdateAtom= False
Running ----- impurity solver -----
Taking care of high frequency
Eimp= [-21.83070822 -20.73723354]
Edc= [ 22.17499993  22.17499993]
ncorr= 4.75324769081
/mnt/home/quanyin/dmft_w2k/bin/sgather.py
case=PuC, isig=imp.?/sig.out, osig=sig.inp
icols= {0: [1, 2]}
cols= {1: [1, 2]}
icix=0 reading from: imp.0/sig.out cols= [1, 2]

------- DMFT part of the step #  0 done ---------

Averaging over the following self-energies ['sig.inp.14.1']
saverage.py -o sig.inp sig.inp.14.1
files to average over: ['sig.inp.14.1']
output:  sig.inp
s_oo= [21.38088276773993, 24.664030796193821]
Edc= [22.174999930822512, 22.174999930822512]

/mnt/home/quanyin/dmft_w2k/bin/ssplit.py
case=PuC, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [21.38088276773993, 24.664030796193821]
Edc= [22.174999930822512, 22.174999930822512]
..... Going over all correlated blocks
icix= 1 cols= [1, 2]

dmft2:  /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec  -port 21004  -np 12 -machinefile /tmp/1004.1.wp10/machines ./dmft2 dmft2.def >> dmft2_info.out 
lcore:  /mnt/home/quanyin/wien2k_08/x -f PuC lcore 

mixer:  /mnt/home/quanyin/wien2k_08/x -f PuC mixer 

------- LDA(charge) step 0 13 done ---------
lapw0:  /mnt/home/quanyin/wien2k_08/x -f PuC lapw0 

lapw1:  /mnt/home/quanyin/wien2k_08/x -f PuC lapw1 

lapwso:  /mnt/home/quanyin/wien2k_08/x -f PuC lapwso 

********------ parameter change ------***********
iparams0 = {'lorentz': [1, '# Weather to subtract lorentz from diverging spectral functions and treat it analytically'], 'FirstLorentz': [0, '# First pseudoparticle which could be augmented with lorentz'], 'Th': [0.5, '# Parameter to improve the high frequency self-energy'], 'SearchLorentz': [4.5, '# How far from zero to search fro Lorentz'], 'mOCA': [0.10000000000000001, '#'], 'nc': [[3, 4, 5, 6], '# Impurity occupancies'], 'nf0': [4.7000000000000002, '# Double counting parameter'], 'StartLambda': [-20.0, '# Where to start looking for zero to determin lambda0'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'EndLambda': [1.0, '# Where to stop searching for the lambda0'], 'max_diff': [0.001, '# Maximum difference between steps'], 'Ncentral': [[5], '# Central occupancies for OCA diagrams evaluation'], 'LastLorentz': [10000, '# Last pseudoparticle which could be augmented with lorentz'], 'cutAc': [[-10.0, 10.0], '# Only window [La,Lb] of baths spectra is taken into account'], 'epsilon': [[[-10.0, -3.5], [3.5, 10.0]], '# Parameter to improve the high frequency self-energy'], 'J': [0.5, '# J'], 'LorentzMaxRatio': [1.0, '# How far from zero to search for Lorentz'], 'Q': [8.0, '# A parameter to determin lambda0'], 'U': [5.5, '# Coulomb repulsion (F0)'], 'T': [0.0050000000000000001, '# Temperature'], 'alpha': [0.40000000000000002, '# Mixing for bath spectral function'], 'exe': ['oca', '# Name of the executable'], 'CmpDiff': [-1, '# When calculating Difference, only first CmpDiff particles should be taken into account (-1,all)'], 'Eoca': [0.5, '#'], 'Ex': [[1.0, 1.0, 1.0, 1.0], '# Energy window from ground state treated exactly'], 'followPeak': [-1, '# A mode to determin lambda0'], 'max_steps': [40, '# Maximum number of impurity steps'], 'Ep': [[5.0, 5.0, 5.0, 5.0], '# Energy window from ground state treated approximately'], 'Gh': [0.5, '# Parameter to improve the high frequency self-energy']}
/mnt/home/quanyin/dmft_w2k/bin/ssplit.py
case=PuC, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [21.38088276773993, 24.664030796193821]
Edc= [22.174999930822512, 22.174999930822512]
..... Going over all correlated blocks
icix= 1 cols= [1, 2]

Running ---- ksum -----
/usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec  -port 21004  -np 12 -machinefile /tmp/1004.1.wp10/machines ./dmft dmft1.def >> dmft1_info.out 
 0.00user 0.00system 0:06.26elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k
0inputs+24outputs (0major+829minor)pagefaults 0swaps

/mnt/home/quanyin/dmft_w2k/bin/sjoin.py -m 1.0
case=PuC, indlt=PuC.dlt?, outdlt=imp.?/Delta.imp, inE=PuC.Eimp?, outE=imp.?/Eimp.inp, m_extn=
icols= {0: [1, 2]}
cols= {1: [1, 2]}
allcols= [1 2]
noccur= [1 1]
icix=1 reading from: PuC.dlt1 cols= [1, 2]
icix=0 saving into: imp.0/Delta.imp cols= [1, 2]

UpdateAtom= False
Running ----- impurity solver -----
Taking care of high frequency
Eimp= [-21.82216597 -20.7286929 ]
Edc= [ 22.17499993  22.17499993]
ncorr= 4.7507612597
/mnt/home/quanyin/dmft_w2k/bin/sgather.py
case=PuC, isig=imp.?/sig.out, osig=sig.inp
icols= {0: [1, 2]}
cols= {1: [1, 2]}
icix=0 reading from: imp.0/sig.out cols= [1, 2]

------- DMFT part of the step #  0 done ---------

Averaging over the following self-energies ['sig.inp.15.1']
saverage.py -o sig.inp sig.inp.15.1
files to average over: ['sig.inp.15.1']
output:  sig.inp
s_oo= [21.370497195218991, 24.650529915498492]
Edc= [22.174999930825432, 22.174999930825432]

/mnt/home/quanyin/dmft_w2k/bin/ssplit.py
case=PuC, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [21.370497195218991, 24.650529915498492]
Edc= [22.174999930825432, 22.174999930825432]
..... Going over all correlated blocks
icix= 1 cols= [1, 2]

dmft2:  /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec  -port 21004  -np 12 -machinefile /tmp/1004.1.wp10/machines ./dmft2 dmft2.def >> dmft2_info.out 
lcore:  /mnt/home/quanyin/wien2k_08/x -f PuC lcore 

mixer:  /mnt/home/quanyin/wien2k_08/x -f PuC mixer 

------- LDA(charge) step 0 14 done ---------
lapw0:  /mnt/home/quanyin/wien2k_08/x -f PuC lapw0 

lapw1:  /mnt/home/quanyin/wien2k_08/x -f PuC lapw1 

lapwso:  /mnt/home/quanyin/wien2k_08/x -f PuC lapwso 

********------ parameter change ------***********
iparams0 = {'lorentz': [1, '# Weather to subtract lorentz from diverging spectral functions and treat it analytically'], 'FirstLorentz': [0, '# First pseudoparticle which could be augmented with lorentz'], 'Th': [0.5, '# Parameter to improve the high frequency self-energy'], 'SearchLorentz': [4.5, '# How far from zero to search fro Lorentz'], 'mOCA': [0.10000000000000001, '#'], 'nc': [[3, 4, 5, 6], '# Impurity occupancies'], 'nf0': [4.7000000000000002, '# Double counting parameter'], 'StartLambda': [-20.0, '# Where to start looking for zero to determin lambda0'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'EndLambda': [1.0, '# Where to stop searching for the lambda0'], 'max_diff': [0.001, '# Maximum difference between steps'], 'Ncentral': [[5], '# Central occupancies for OCA diagrams evaluation'], 'LastLorentz': [10000, '# Last pseudoparticle which could be augmented with lorentz'], 'cutAc': [[-10.0, 10.0], '# Only window [La,Lb] of baths spectra is taken into account'], 'epsilon': [[[-10.0, -3.5], [3.5, 10.0]], '# Parameter to improve the high frequency self-energy'], 'J': [0.5, '# J'], 'LorentzMaxRatio': [1.0, '# How far from zero to search for Lorentz'], 'Q': [8.0, '# A parameter to determin lambda0'], 'U': [5.5, '# Coulomb repulsion (F0)'], 'T': [0.0050000000000000001, '# Temperature'], 'alpha': [0.40000000000000002, '# Mixing for bath spectral function'], 'exe': ['oca', '# Name of the executable'], 'CmpDiff': [-1, '# When calculating Difference, only first CmpDiff particles should be taken into account (-1,all)'], 'Eoca': [0.5, '#'], 'Ex': [[1.0, 1.0, 1.0, 1.0], '# Energy window from ground state treated exactly'], 'followPeak': [-1, '# A mode to determin lambda0'], 'max_steps': [40, '# Maximum number of impurity steps'], 'Ep': [[5.0, 5.0, 5.0, 5.0], '# Energy window from ground state treated approximately'], 'Gh': [0.5, '# Parameter to improve the high frequency self-energy']}
/mnt/home/quanyin/dmft_w2k/bin/ssplit.py
case=PuC, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [21.370497195218991, 24.650529915498492]
Edc= [22.174999930825432, 22.174999930825432]
..... Going over all correlated blocks
icix= 1 cols= [1, 2]

Running ---- ksum -----
/usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec  -port 21004  -np 12 -machinefile /tmp/1004.1.wp10/machines ./dmft dmft1.def >> dmft1_info.out 
 0.00user 0.00system 0:06.56elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k
0inputs+24outputs (0major+830minor)pagefaults 0swaps

/mnt/home/quanyin/dmft_w2k/bin/sjoin.py -m 1.0
case=PuC, indlt=PuC.dlt?, outdlt=imp.?/Delta.imp, inE=PuC.Eimp?, outE=imp.?/Eimp.inp, m_extn=
icols= {0: [1, 2]}
cols= {1: [1, 2]}
allcols= [1 2]
noccur= [1 1]
icix=1 reading from: PuC.dlt1 cols= [1, 2]
icix=0 saving into: imp.0/Delta.imp cols= [1, 2]

UpdateAtom= False
Running ----- impurity solver -----
Taking care of high frequency
Eimp= [-21.81892099 -20.72481132]
Edc= [ 22.17499993  22.17499993]
ncorr= 4.74927710191
/mnt/home/quanyin/dmft_w2k/bin/sgather.py
case=PuC, isig=imp.?/sig.out, osig=sig.inp
icols= {0: [1, 2]}
cols= {1: [1, 2]}
icix=0 reading from: imp.0/sig.out cols= [1, 2]

------- DMFT part of the step #  0 done ---------

Averaging over the following self-energies ['sig.inp.16.1']
saverage.py -o sig.inp sig.inp.16.1
files to average over: ['sig.inp.16.1']
output:  sig.inp
s_oo= [21.363703148552915, 24.64291735965584]
Edc= [22.174999930825006, 22.174999930825006]

/mnt/home/quanyin/dmft_w2k/bin/ssplit.py
case=PuC, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [21.363703148552915, 24.64291735965584]
Edc= [22.174999930825006, 22.174999930825006]
..... Going over all correlated blocks
icix= 1 cols= [1, 2]

dmft2:  /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec  -port 21004  -np 12 -machinefile /tmp/1004.1.wp10/machines ./dmft2 dmft2.def >> dmft2_info.out 
lcore:  /mnt/home/quanyin/wien2k_08/x -f PuC lcore 

mixer:  /mnt/home/quanyin/wien2k_08/x -f PuC mixer 

------- LDA(charge) step 0 15 done ---------
lapw0:  /mnt/home/quanyin/wien2k_08/x -f PuC lapw0 

lapw1:  /mnt/home/quanyin/wien2k_08/x -f PuC lapw1 

lapwso:  /mnt/home/quanyin/wien2k_08/x -f PuC lapwso 

********------ parameter change ------***********
iparams0 = {'lorentz': [1, '# Weather to subtract lorentz from diverging spectral functions and treat it analytically'], 'FirstLorentz': [0, '# First pseudoparticle which could be augmented with lorentz'], 'Th': [0.5, '# Parameter to improve the high frequency self-energy'], 'SearchLorentz': [4.5, '# How far from zero to search fro Lorentz'], 'mOCA': [0.10000000000000001, '#'], 'nc': [[3, 4, 5, 6], '# Impurity occupancies'], 'nf0': [4.7000000000000002, '# Double counting parameter'], 'StartLambda': [-20.0, '# Where to start looking for zero to determin lambda0'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'EndLambda': [1.0, '# Where to stop searching for the lambda0'], 'max_diff': [0.001, '# Maximum difference between steps'], 'Ncentral': [[5], '# Central occupancies for OCA diagrams evaluation'], 'LastLorentz': [10000, '# Last pseudoparticle which could be augmented with lorentz'], 'cutAc': [[-10.0, 10.0], '# Only window [La,Lb] of baths spectra is taken into account'], 'epsilon': [[[-10.0, -3.5], [3.5, 10.0]], '# Parameter to improve the high frequency self-energy'], 'J': [0.5, '# J'], 'LorentzMaxRatio': [1.0, '# How far from zero to search for Lorentz'], 'Q': [8.0, '# A parameter to determin lambda0'], 'U': [5.5, '# Coulomb repulsion (F0)'], 'T': [0.0050000000000000001, '# Temperature'], 'alpha': [0.40000000000000002, '# Mixing for bath spectral function'], 'exe': ['oca', '# Name of the executable'], 'CmpDiff': [-1, '# When calculating Difference, only first CmpDiff particles should be taken into account (-1,all)'], 'Eoca': [0.5, '#'], 'Ex': [[1.0, 1.0, 1.0, 1.0], '# Energy window from ground state treated exactly'], 'followPeak': [-1, '# A mode to determin lambda0'], 'max_steps': [40, '# Maximum number of impurity steps'], 'Ep': [[5.0, 5.0, 5.0, 5.0], '# Energy window from ground state treated approximately'], 'Gh': [0.5, '# Parameter to improve the high frequency self-energy']}
/mnt/home/quanyin/dmft_w2k/bin/ssplit.py
case=PuC, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [21.363703148552915, 24.64291735965584]
Edc= [22.174999930825006, 22.174999930825006]
..... Going over all correlated blocks
icix= 1 cols= [1, 2]

Running ---- ksum -----
/usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec  -port 21004  -np 12 -machinefile /tmp/1004.1.wp10/machines ./dmft dmft1.def >> dmft1_info.out 
 0.00user 0.00system 0:06.52elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k
0inputs+24outputs (0major+831minor)pagefaults 0swaps

/mnt/home/quanyin/dmft_w2k/bin/sjoin.py -m 1.0
case=PuC, indlt=PuC.dlt?, outdlt=imp.?/Delta.imp, inE=PuC.Eimp?, outE=imp.?/Eimp.inp, m_extn=
icols= {0: [1, 2]}
cols= {1: [1, 2]}
allcols= [1 2]
noccur= [1 1]
icix=1 reading from: PuC.dlt1 cols= [1, 2]
icix=0 saving into: imp.0/Delta.imp cols= [1, 2]

UpdateAtom= False
Running ----- impurity solver -----
Taking care of high frequency
Eimp= [-21.81842808 -20.72482694]
Edc= [ 22.17499993  22.17499993]
ncorr= 4.74923811933
/mnt/home/quanyin/dmft_w2k/bin/sgather.py
case=PuC, isig=imp.?/sig.out, osig=sig.inp
icols= {0: [1, 2]}
cols= {1: [1, 2]}
icix=0 reading from: imp.0/sig.out cols= [1, 2]

------- DMFT part of the step #  0 done ---------

Averaging over the following self-energies ['sig.inp.17.1']
saverage.py -o sig.inp sig.inp.17.1
files to average over: ['sig.inp.17.1']
output:  sig.inp
s_oo= [21.363596532886529, 24.642663532385697]
Edc= [22.174999930825262, 22.174999930825262]

/mnt/home/quanyin/dmft_w2k/bin/ssplit.py
case=PuC, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [21.363596532886529, 24.642663532385697]
Edc= [22.174999930825262, 22.174999930825262]
..... Going over all correlated blocks
icix= 1 cols= [1, 2]

dmft2:  /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec  -port 21004  -np 12 -machinefile /tmp/1004.1.wp10/machines ./dmft2 dmft2.def >> dmft2_info.out 
lcore:  /mnt/home/quanyin/wien2k_08/x -f PuC lcore 

mixer:  /mnt/home/quanyin/wien2k_08/x -f PuC mixer 

------- LDA(charge) step 0 16 done ---------
lapw0:  /mnt/home/quanyin/wien2k_08/x -f PuC lapw0 

lapw1:  /mnt/home/quanyin/wien2k_08/x -f PuC lapw1 

lapwso:  /mnt/home/quanyin/wien2k_08/x -f PuC lapwso 

********------ parameter change ------***********
iparams0 = {'lorentz': [1, '# Weather to subtract lorentz from diverging spectral functions and treat it analytically'], 'FirstLorentz': [0, '# First pseudoparticle which could be augmented with lorentz'], 'Th': [0.5, '# Parameter to improve the high frequency self-energy'], 'SearchLorentz': [4.5, '# How far from zero to search fro Lorentz'], 'mOCA': [0.10000000000000001, '#'], 'nc': [[3, 4, 5, 6], '# Impurity occupancies'], 'nf0': [4.7000000000000002, '# Double counting parameter'], 'StartLambda': [-20.0, '# Where to start looking for zero to determin lambda0'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'EndLambda': [1.0, '# Where to stop searching for the lambda0'], 'max_diff': [0.001, '# Maximum difference between steps'], 'Ncentral': [[5], '# Central occupancies for OCA diagrams evaluation'], 'LastLorentz': [10000, '# Last pseudoparticle which could be augmented with lorentz'], 'cutAc': [[-10.0, 10.0], '# Only window [La,Lb] of baths spectra is taken into account'], 'epsilon': [[[-10.0, -3.5], [3.5, 10.0]], '# Parameter to improve the high frequency self-energy'], 'J': [0.5, '# J'], 'LorentzMaxRatio': [1.0, '# How far from zero to search for Lorentz'], 'Q': [8.0, '# A parameter to determin lambda0'], 'U': [5.5, '# Coulomb repulsion (F0)'], 'T': [0.0050000000000000001, '# Temperature'], 'alpha': [0.40000000000000002, '# Mixing for bath spectral function'], 'exe': ['oca', '# Name of the executable'], 'CmpDiff': [-1, '# When calculating Difference, only first CmpDiff particles should be taken into account (-1,all)'], 'Eoca': [0.5, '#'], 'Ex': [[1.0, 1.0, 1.0, 1.0], '# Energy window from ground state treated exactly'], 'followPeak': [-1, '# A mode to determin lambda0'], 'max_steps': [40, '# Maximum number of impurity steps'], 'Ep': [[5.0, 5.0, 5.0, 5.0], '# Energy window from ground state treated approximately'], 'Gh': [0.5, '# Parameter to improve the high frequency self-energy']}
/mnt/home/quanyin/dmft_w2k/bin/ssplit.py
case=PuC, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [21.363596532886529, 24.642663532385697]
Edc= [22.174999930825262, 22.174999930825262]
..... Going over all correlated blocks
icix= 1 cols= [1, 2]

Running ---- ksum -----
/usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec  -port 21004  -np 12 -machinefile /tmp/1004.1.wp10/machines ./dmft dmft1.def >> dmft1_info.out 
 0.00user 0.00system 0:06.51elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k
0inputs+24outputs (0major+829minor)pagefaults 0swaps

/mnt/home/quanyin/dmft_w2k/bin/sjoin.py -m 1.0
case=PuC, indlt=PuC.dlt?, outdlt=imp.?/Delta.imp, inE=PuC.Eimp?, outE=imp.?/Eimp.inp, m_extn=
icols= {0: [1, 2]}
cols= {1: [1, 2]}
allcols= [1 2]
noccur= [1 1]
icix=1 reading from: PuC.dlt1 cols= [1, 2]
icix=0 saving into: imp.0/Delta.imp cols= [1, 2]

UpdateAtom= False
Running ----- impurity solver -----
Taking care of high frequency
Eimp= [-21.81974316 -20.72572142]
Edc= [ 22.17499993  22.17499993]
ncorr= 4.74945567669
/mnt/home/quanyin/dmft_w2k/bin/sgather.py
case=PuC, isig=imp.?/sig.out, osig=sig.inp
icols= {0: [1, 2]}
cols= {1: [1, 2]}
icix=0 reading from: imp.0/sig.out cols= [1, 2]

------- DMFT part of the step #  0 done ---------

Averaging over the following self-energies ['sig.inp.18.1']
saverage.py -o sig.inp sig.inp.18.1
files to average over: ['sig.inp.18.1']
output:  sig.inp
s_oo= [21.364354129628328, 24.643958170753262]
Edc= [22.174999930824445, 22.174999930824445]

/mnt/home/quanyin/dmft_w2k/bin/ssplit.py
case=PuC, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [21.364354129628328, 24.643958170753262]
Edc= [22.174999930824445, 22.174999930824445]
..... Going over all correlated blocks
icix= 1 cols= [1, 2]

dmft2:  /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec  -port 21004  -np 12 -machinefile /tmp/1004.1.wp10/machines ./dmft2 dmft2.def >> dmft2_info.out 
lcore:  /mnt/home/quanyin/wien2k_08/x -f PuC lcore 

mixer:  /mnt/home/quanyin/wien2k_08/x -f PuC mixer 

------- LDA(charge) step 0 17 done ---------
lapw0:  /mnt/home/quanyin/wien2k_08/x -f PuC lapw0 

lapw1:  /mnt/home/quanyin/wien2k_08/x -f PuC lapw1 

lapwso:  /mnt/home/quanyin/wien2k_08/x -f PuC lapwso 

********------ parameter change ------***********
iparams0 = {'lorentz': [1, '# Weather to subtract lorentz from diverging spectral functions and treat it analytically'], 'FirstLorentz': [0, '# First pseudoparticle which could be augmented with lorentz'], 'Th': [0.5, '# Parameter to improve the high frequency self-energy'], 'SearchLorentz': [4.5, '# How far from zero to search fro Lorentz'], 'mOCA': [0.10000000000000001, '#'], 'nc': [[3, 4, 5, 6], '# Impurity occupancies'], 'nf0': [4.7000000000000002, '# Double counting parameter'], 'StartLambda': [-20.0, '# Where to start looking for zero to determin lambda0'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'EndLambda': [1.0, '# Where to stop searching for the lambda0'], 'max_diff': [0.001, '# Maximum difference between steps'], 'Ncentral': [[5], '# Central occupancies for OCA diagrams evaluation'], 'LastLorentz': [10000, '# Last pseudoparticle which could be augmented with lorentz'], 'cutAc': [[-10.0, 10.0], '# Only window [La,Lb] of baths spectra is taken into account'], 'epsilon': [[[-10.0, -3.5], [3.5, 10.0]], '# Parameter to improve the high frequency self-energy'], 'J': [0.5, '# J'], 'LorentzMaxRatio': [1.0, '# How far from zero to search for Lorentz'], 'Q': [8.0, '# A parameter to determin lambda0'], 'U': [5.5, '# Coulomb repulsion (F0)'], 'T': [0.0050000000000000001, '# Temperature'], 'alpha': [0.40000000000000002, '# Mixing for bath spectral function'], 'exe': ['oca', '# Name of the executable'], 'CmpDiff': [-1, '# When calculating Difference, only first CmpDiff particles should be taken into account (-1,all)'], 'Eoca': [0.5, '#'], 'Ex': [[1.0, 1.0, 1.0, 1.0], '# Energy window from ground state treated exactly'], 'followPeak': [-1, '# A mode to determin lambda0'], 'max_steps': [40, '# Maximum number of impurity steps'], 'Ep': [[5.0, 5.0, 5.0, 5.0], '# Energy window from ground state treated approximately'], 'Gh': [0.5, '# Parameter to improve the high frequency self-energy']}
/mnt/home/quanyin/dmft_w2k/bin/ssplit.py
case=PuC, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [21.364354129628328, 24.643958170753262]
Edc= [22.174999930824445, 22.174999930824445]
..... Going over all correlated blocks
icix= 1 cols= [1, 2]

Running ---- ksum -----
/usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec  -port 21004  -np 12 -machinefile /tmp/1004.1.wp10/machines ./dmft dmft1.def >> dmft1_info.out 
 0.00user 0.00system 0:06.31elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k
0inputs+16outputs (0major+829minor)pagefaults 0swaps

/mnt/home/quanyin/dmft_w2k/bin/sjoin.py -m 1.0
case=PuC, indlt=PuC.dlt?, outdlt=imp.?/Delta.imp, inE=PuC.Eimp?, outE=imp.?/Eimp.inp, m_extn=
icols= {0: [1, 2]}
cols= {1: [1, 2]}
allcols= [1 2]
noccur= [1 1]
icix=1 reading from: PuC.dlt1 cols= [1, 2]
icix=0 saving into: imp.0/Delta.imp cols= [1, 2]

UpdateAtom= False
Running ----- impurity solver -----
Taking care of high frequency
Eimp= [-21.819173   -20.72508618]
Edc= [ 22.17499993  22.17499993]
ncorr= 4.74941085301
/mnt/home/quanyin/dmft_w2k/bin/sgather.py
case=PuC, isig=imp.?/sig.out, osig=sig.inp
icols= {0: [1, 2]}
cols= {1: [1, 2]}
icix=0 reading from: imp.0/sig.out cols= [1, 2]

------- DMFT part of the step #  0 done ---------

Averaging over the following self-energies ['sig.inp.19.1']
saverage.py -o sig.inp sig.inp.19.1
files to average over: ['sig.inp.19.1']
output:  sig.inp
s_oo= [21.364325226398233, 24.64359604393988]
Edc= [22.174999930825066, 22.174999930825066]

/mnt/home/quanyin/dmft_w2k/bin/ssplit.py
case=PuC, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [21.364325226398233, 24.64359604393988]
Edc= [22.174999930825066, 22.174999930825066]
..... Going over all correlated blocks
icix= 1 cols= [1, 2]

dmft2:  /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec  -port 21004  -np 12 -machinefile /tmp/1004.1.wp10/machines ./dmft2 dmft2.def >> dmft2_info.out 
lcore:  /mnt/home/quanyin/wien2k_08/x -f PuC lcore 

mixer:  /mnt/home/quanyin/wien2k_08/x -f PuC mixer 

------- LDA(charge) step 0 18 done ---------
lapw0:  /mnt/home/quanyin/wien2k_08/x -f PuC lapw0 

lapw1:  /mnt/home/quanyin/wien2k_08/x -f PuC lapw1 

lapwso:  /mnt/home/quanyin/wien2k_08/x -f PuC lapwso 

********------ parameter change ------***********
iparams0 = {'lorentz': [1, '# Weather to subtract lorentz from diverging spectral functions and treat it analytically'], 'FirstLorentz': [0, '# First pseudoparticle which could be augmented with lorentz'], 'Th': [0.5, '# Parameter to improve the high frequency self-energy'], 'SearchLorentz': [4.5, '# How far from zero to search fro Lorentz'], 'mOCA': [0.10000000000000001, '#'], 'nc': [[3, 4, 5, 6], '# Impurity occupancies'], 'nf0': [4.7000000000000002, '# Double counting parameter'], 'StartLambda': [-20.0, '# Where to start looking for zero to determin lambda0'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'EndLambda': [1.0, '# Where to stop searching for the lambda0'], 'max_diff': [0.001, '# Maximum difference between steps'], 'Ncentral': [[5], '# Central occupancies for OCA diagrams evaluation'], 'LastLorentz': [10000, '# Last pseudoparticle which could be augmented with lorentz'], 'cutAc': [[-10.0, 10.0], '# Only window [La,Lb] of baths spectra is taken into account'], 'epsilon': [[[-10.0, -3.5], [3.5, 10.0]], '# Parameter to improve the high frequency self-energy'], 'J': [0.5, '# J'], 'LorentzMaxRatio': [1.0, '# How far from zero to search for Lorentz'], 'Q': [8.0, '# A parameter to determin lambda0'], 'U': [5.5, '# Coulomb repulsion (F0)'], 'T': [0.0050000000000000001, '# Temperature'], 'alpha': [0.40000000000000002, '# Mixing for bath spectral function'], 'exe': ['oca', '# Name of the executable'], 'CmpDiff': [-1, '# When calculating Difference, only first CmpDiff particles should be taken into account (-1,all)'], 'Eoca': [0.5, '#'], 'Ex': [[1.0, 1.0, 1.0, 1.0], '# Energy window from ground state treated exactly'], 'followPeak': [-1, '# A mode to determin lambda0'], 'max_steps': [40, '# Maximum number of impurity steps'], 'Ep': [[5.0, 5.0, 5.0, 5.0], '# Energy window from ground state treated approximately'], 'Gh': [0.5, '# Parameter to improve the high frequency self-energy']}
/mnt/home/quanyin/dmft_w2k/bin/ssplit.py
case=PuC, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [21.364325226398233, 24.64359604393988]
Edc= [22.174999930825066, 22.174999930825066]
..... Going over all correlated blocks
icix= 1 cols= [1, 2]

Running ---- ksum -----
/usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec  -port 21004  -np 12 -machinefile /tmp/1004.1.wp10/machines ./dmft dmft1.def >> dmft1_info.out 
 0.00user 0.00system 0:06.61elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k
0inputs+24outputs (0major+828minor)pagefaults 0swaps

/mnt/home/quanyin/dmft_w2k/bin/sjoin.py -m 1.0
case=PuC, indlt=PuC.dlt?, outdlt=imp.?/Delta.imp, inE=PuC.Eimp?, outE=imp.?/Eimp.inp, m_extn=
icols= {0: [1, 2]}
cols= {1: [1, 2]}
allcols= [1 2]
noccur= [1 1]
icix=1 reading from: PuC.dlt1 cols= [1, 2]
icix=0 saving into: imp.0/Delta.imp cols= [1, 2]

UpdateAtom= False
Running ----- impurity solver -----
Taking care of high frequency
Eimp= [-21.81937446 -20.72545947]
Edc= [ 22.17499993  22.17499993]
ncorr= 4.74928394404
/mnt/home/quanyin/dmft_w2k/bin/sgather.py
case=PuC, isig=imp.?/sig.out, osig=sig.inp
icols= {0: [1, 2]}
cols= {1: [1, 2]}
icix=0 reading from: imp.0/sig.out cols= [1, 2]

------- DMFT part of the step #  0 done ---------

Averaging over the following self-energies ['sig.inp.20.1']
saverage.py -o sig.inp sig.inp.20.1
files to average over: ['sig.inp.20.1']
output:  sig.inp
s_oo= [21.363642989709152, 24.643021065568789]
Edc= [22.174999930824672, 22.174999930824672]

/mnt/home/quanyin/dmft_w2k/bin/ssplit.py
case=PuC, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [21.363642989709152, 24.643021065568789]
Edc= [22.174999930824672, 22.174999930824672]
..... Going over all correlated blocks
icix= 1 cols= [1, 2]

dmft2:  /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec  -port 21004  -np 12 -machinefile /tmp/1004.1.wp10/machines ./dmft2 dmft2.def >> dmft2_info.out 
lcore:  /mnt/home/quanyin/wien2k_08/x -f PuC lcore 

mixer:  /mnt/home/quanyin/wien2k_08/x -f PuC mixer 

------- LDA(charge) step 0 19 done ---------
lapw0:  /mnt/home/quanyin/wien2k_08/x -f PuC lapw0 

lapw1:  /mnt/home/quanyin/wien2k_08/x -f PuC lapw1 

lapwso:  /mnt/home/quanyin/wien2k_08/x -f PuC lapwso 

********------ parameter change ------***********
iparams0 = {'lorentz': [1, '# Weather to subtract lorentz from diverging spectral functions and treat it analytically'], 'FirstLorentz': [0, '# First pseudoparticle which could be augmented with lorentz'], 'Th': [0.5, '# Parameter to improve the high frequency self-energy'], 'SearchLorentz': [4.5, '# How far from zero to search fro Lorentz'], 'mOCA': [0.10000000000000001, '#'], 'nc': [[3, 4, 5, 6], '# Impurity occupancies'], 'nf0': [4.7000000000000002, '# Double counting parameter'], 'StartLambda': [-20.0, '# Where to start looking for zero to determin lambda0'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'EndLambda': [1.0, '# Where to stop searching for the lambda0'], 'max_diff': [0.001, '# Maximum difference between steps'], 'Ncentral': [[5], '# Central occupancies for OCA diagrams evaluation'], 'LastLorentz': [10000, '# Last pseudoparticle which could be augmented with lorentz'], 'cutAc': [[-10.0, 10.0], '# Only window [La,Lb] of baths spectra is taken into account'], 'epsilon': [[[-10.0, -3.5], [3.5, 10.0]], '# Parameter to improve the high frequency self-energy'], 'J': [0.5, '# J'], 'LorentzMaxRatio': [1.0, '# How far from zero to search for Lorentz'], 'Q': [8.0, '# A parameter to determin lambda0'], 'U': [5.5, '# Coulomb repulsion (F0)'], 'T': [0.0050000000000000001, '# Temperature'], 'alpha': [0.40000000000000002, '# Mixing for bath spectral function'], 'exe': ['oca', '# Name of the executable'], 'CmpDiff': [-1, '# When calculating Difference, only first CmpDiff particles should be taken into account (-1,all)'], 'Eoca': [0.5, '#'], 'Ex': [[1.0, 1.0, 1.0, 1.0], '# Energy window from ground state treated exactly'], 'followPeak': [-1, '# A mode to determin lambda0'], 'max_steps': [40, '# Maximum number of impurity steps'], 'Ep': [[5.0, 5.0, 5.0, 5.0], '# Energy window from ground state treated approximately'], 'Gh': [0.5, '# Parameter to improve the high frequency self-energy']}
/mnt/home/quanyin/dmft_w2k/bin/ssplit.py
case=PuC, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [21.363642989709152, 24.643021065568789]
Edc= [22.174999930824672, 22.174999930824672]
..... Going over all correlated blocks
icix= 1 cols= [1, 2]

Running ---- ksum -----
/usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec  -port 21004  -np 12 -machinefile /tmp/1004.1.wp10/machines ./dmft dmft1.def >> dmft1_info.out 
 0.00user 0.00system 0:06.36elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k
0inputs+24outputs (0major+829minor)pagefaults 0swaps

/mnt/home/quanyin/dmft_w2k/bin/sjoin.py -m 1.0
case=PuC, indlt=PuC.dlt?, outdlt=imp.?/Delta.imp, inE=PuC.Eimp?, outE=imp.?/Eimp.inp, m_extn=
icols= {0: [1, 2]}
cols= {1: [1, 2]}
allcols= [1 2]
noccur= [1 1]
icix=1 reading from: PuC.dlt1 cols= [1, 2]
icix=0 saving into: imp.0/Delta.imp cols= [1, 2]

UpdateAtom= False
Running ----- impurity solver -----
Taking care of high frequency
Eimp= [-21.81860071 -20.72490114]
Edc= [ 22.17499993  22.17499993]
ncorr= 4.74937106211
/mnt/home/quanyin/dmft_w2k/bin/sgather.py
case=PuC, isig=imp.?/sig.out, osig=sig.inp
icols= {0: [1, 2]}
cols= {1: [1, 2]}
icix=0 reading from: imp.0/sig.out cols= [1, 2]

------- DMFT part of the step #  0 done ---------

Averaging over the following self-energies ['sig.inp.21.1']
saverage.py -o sig.inp sig.inp.21.1
files to average over: ['sig.inp.21.1']
output:  sig.inp
s_oo= [21.364163405000614, 24.643376700069588]
Edc= [22.174999930825141, 22.174999930825145]

/mnt/home/quanyin/dmft_w2k/bin/ssplit.py
case=PuC, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [21.364163405000614, 24.643376700069588]
Edc= [22.174999930825141, 22.174999930825145]
..... Going over all correlated blocks
icix= 1 cols= [1, 2]

dmft2:  /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec  -port 21004  -np 12 -machinefile /tmp/1004.1.wp10/machines ./dmft2 dmft2.def >> dmft2_info.out 
lcore:  /mnt/home/quanyin/wien2k_08/x -f PuC lcore 

mixer:  /mnt/home/quanyin/wien2k_08/x -f PuC mixer 

------- LDA(charge) step 0 20 done ---------
lapw0:  /mnt/home/quanyin/wien2k_08/x -f PuC lapw0 

lapw1:  /mnt/home/quanyin/wien2k_08/x -f PuC lapw1 

lapwso:  /mnt/home/quanyin/wien2k_08/x -f PuC lapwso 

********------ parameter change ------***********
iparams0 = {'lorentz': [1, '# Weather to subtract lorentz from diverging spectral functions and treat it analytically'], 'FirstLorentz': [0, '# First pseudoparticle which could be augmented with lorentz'], 'Th': [0.5, '# Parameter to improve the high frequency self-energy'], 'SearchLorentz': [4.5, '# How far from zero to search fro Lorentz'], 'mOCA': [0.10000000000000001, '#'], 'nc': [[3, 4, 5, 6], '# Impurity occupancies'], 'nf0': [4.7000000000000002, '# Double counting parameter'], 'StartLambda': [-20.0, '# Where to start looking for zero to determin lambda0'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'EndLambda': [1.0, '# Where to stop searching for the lambda0'], 'max_diff': [0.001, '# Maximum difference between steps'], 'Ncentral': [[5], '# Central occupancies for OCA diagrams evaluation'], 'LastLorentz': [10000, '# Last pseudoparticle which could be augmented with lorentz'], 'cutAc': [[-10.0, 10.0], '# Only window [La,Lb] of baths spectra is taken into account'], 'epsilon': [[[-10.0, -3.5], [3.5, 10.0]], '# Parameter to improve the high frequency self-energy'], 'J': [0.5, '# J'], 'LorentzMaxRatio': [1.0, '# How far from zero to search for Lorentz'], 'Q': [8.0, '# A parameter to determin lambda0'], 'U': [5.5, '# Coulomb repulsion (F0)'], 'T': [0.0050000000000000001, '# Temperature'], 'alpha': [0.40000000000000002, '# Mixing for bath spectral function'], 'exe': ['oca', '# Name of the executable'], 'CmpDiff': [-1, '# When calculating Difference, only first CmpDiff particles should be taken into account (-1,all)'], 'Eoca': [0.5, '#'], 'Ex': [[1.0, 1.0, 1.0, 1.0], '# Energy window from ground state treated exactly'], 'followPeak': [-1, '# A mode to determin lambda0'], 'max_steps': [40, '# Maximum number of impurity steps'], 'Ep': [[5.0, 5.0, 5.0, 5.0], '# Energy window from ground state treated approximately'], 'Gh': [0.5, '# Parameter to improve the high frequency self-energy']}
/mnt/home/quanyin/dmft_w2k/bin/ssplit.py
case=PuC, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [21.364163405000614, 24.643376700069588]
Edc= [22.174999930825141, 22.174999930825145]
..... Going over all correlated blocks
icix= 1 cols= [1, 2]

Running ---- ksum -----
/usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec  -port 21004  -np 12 -machinefile /tmp/1004.1.wp10/machines ./dmft dmft1.def >> dmft1_info.out 
 0.00user 0.01system 0:06.50elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k
0inputs+24outputs (0major+829minor)pagefaults 0swaps

/mnt/home/quanyin/dmft_w2k/bin/sjoin.py -m 1.0
case=PuC, indlt=PuC.dlt?, outdlt=imp.?/Delta.imp, inE=PuC.Eimp?, outE=imp.?/Eimp.inp, m_extn=
icols= {0: [1, 2]}
cols= {1: [1, 2]}
allcols= [1 2]
noccur= [1 1]
icix=1 reading from: PuC.dlt1 cols= [1, 2]
icix=0 saving into: imp.0/Delta.imp cols= [1, 2]

UpdateAtom= False
Running ----- impurity solver -----
Taking care of high frequency
Eimp= [-21.81885154 -20.72469203]
Edc= [ 22.17499993  22.17499993]
ncorr= 4.7491195808
/mnt/home/quanyin/dmft_w2k/bin/sgather.py
case=PuC, isig=imp.?/sig.out, osig=sig.inp
icols= {0: [1, 2]}
cols= {1: [1, 2]}
icix=0 reading from: imp.0/sig.out cols= [1, 2]

------- DMFT part of the step #  0 done ---------

Averaging over the following self-energies ['sig.inp.22.1']
saverage.py -o sig.inp sig.inp.22.1
files to average over: ['sig.inp.22.1']
output:  sig.inp
s_oo= [21.362936106240365, 24.642143868435596]
Edc= [22.174999930824786, 22.174999930824786]

/mnt/home/quanyin/dmft_w2k/bin/ssplit.py
case=PuC, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [21.362936106240365, 24.642143868435596]
Edc= [22.174999930824786, 22.174999930824786]
..... Going over all correlated blocks
icix= 1 cols= [1, 2]

dmft2:  /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec  -port 21004  -np 12 -machinefile /tmp/1004.1.wp10/machines ./dmft2 dmft2.def >> dmft2_info.out 
lcore:  /mnt/home/quanyin/wien2k_08/x -f PuC lcore 

mixer:  /mnt/home/quanyin/wien2k_08/x -f PuC mixer 

------- LDA(charge) step 0 21 done ---------
lapw0:  /mnt/home/quanyin/wien2k_08/x -f PuC lapw0 

lapw1:  /mnt/home/quanyin/wien2k_08/x -f PuC lapw1 

lapwso:  /mnt/home/quanyin/wien2k_08/x -f PuC lapwso 

********------ parameter change ------***********
iparams0 = {'lorentz': [1, '# Weather to subtract lorentz from diverging spectral functions and treat it analytically'], 'FirstLorentz': [0, '# First pseudoparticle which could be augmented with lorentz'], 'Th': [0.5, '# Parameter to improve the high frequency self-energy'], 'SearchLorentz': [4.5, '# How far from zero to search fro Lorentz'], 'mOCA': [0.10000000000000001, '#'], 'nc': [[3, 4, 5, 6], '# Impurity occupancies'], 'nf0': [4.7000000000000002, '# Double counting parameter'], 'StartLambda': [-20.0, '# Where to start looking for zero to determin lambda0'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'EndLambda': [1.0, '# Where to stop searching for the lambda0'], 'max_diff': [0.001, '# Maximum difference between steps'], 'Ncentral': [[5], '# Central occupancies for OCA diagrams evaluation'], 'LastLorentz': [10000, '# Last pseudoparticle which could be augmented with lorentz'], 'cutAc': [[-10.0, 10.0], '# Only window [La,Lb] of baths spectra is taken into account'], 'epsilon': [[[-10.0, -3.5], [3.5, 10.0]], '# Parameter to improve the high frequency self-energy'], 'J': [0.5, '# J'], 'LorentzMaxRatio': [1.0, '# How far from zero to search for Lorentz'], 'Q': [8.0, '# A parameter to determin lambda0'], 'U': [5.5, '# Coulomb repulsion (F0)'], 'T': [0.0050000000000000001, '# Temperature'], 'alpha': [0.40000000000000002, '# Mixing for bath spectral function'], 'exe': ['oca', '# Name of the executable'], 'CmpDiff': [-1, '# When calculating Difference, only first CmpDiff particles should be taken into account (-1,all)'], 'Eoca': [0.5, '#'], 'Ex': [[1.0, 1.0, 1.0, 1.0], '# Energy window from ground state treated exactly'], 'followPeak': [-1, '# A mode to determin lambda0'], 'max_steps': [40, '# Maximum number of impurity steps'], 'Ep': [[5.0, 5.0, 5.0, 5.0], '# Energy window from ground state treated approximately'], 'Gh': [0.5, '# Parameter to improve the high frequency self-energy']}
/mnt/home/quanyin/dmft_w2k/bin/ssplit.py
case=PuC, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [21.362936106240365, 24.642143868435596]
Edc= [22.174999930824786, 22.174999930824786]
..... Going over all correlated blocks
icix= 1 cols= [1, 2]

Running ---- ksum -----
/usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec  -port 21004  -np 12 -machinefile /tmp/1004.1.wp10/machines ./dmft dmft1.def >> dmft1_info.out 
 0.00user 0.00system 0:06.50elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k
0inputs+24outputs (0major+829minor)pagefaults 0swaps

/mnt/home/quanyin/dmft_w2k/bin/sjoin.py -m 1.0
case=PuC, indlt=PuC.dlt?, outdlt=imp.?/Delta.imp, inE=PuC.Eimp?, outE=imp.?/Eimp.inp, m_extn=
icols= {0: [1, 2]}
cols= {1: [1, 2]}
allcols= [1 2]
noccur= [1 1]
icix=1 reading from: PuC.dlt1 cols= [1, 2]
icix=0 saving into: imp.0/Delta.imp cols= [1, 2]

UpdateAtom= False
Running ----- impurity solver -----
Taking care of high frequency
Eimp= [-21.81850182 -20.72485109]
Edc= [ 22.17499993  22.17499993]
ncorr= 4.7493030733
/mnt/home/quanyin/dmft_w2k/bin/sgather.py
case=PuC, isig=imp.?/sig.out, osig=sig.inp
icols= {0: [1, 2]}
cols= {1: [1, 2]}
icix=0 reading from: imp.0/sig.out cols= [1, 2]

------- DMFT part of the step #  0 done ---------

Averaging over the following self-energies ['sig.inp.23.1']
saverage.py -o sig.inp sig.inp.23.1
files to average over: ['sig.inp.23.1']
output:  sig.inp
s_oo= [21.363863135848774, 24.643019748061196]
Edc= [22.174999930825162, 22.174999930825159]

/mnt/home/quanyin/dmft_w2k/bin/ssplit.py
case=PuC, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [21.363863135848774, 24.643019748061196]
Edc= [22.174999930825162, 22.174999930825159]
..... Going over all correlated blocks
icix= 1 cols= [1, 2]

dmft2:  /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec  -port 21004  -np 12 -machinefile /tmp/1004.1.wp10/machines ./dmft2 dmft2.def >> dmft2_info.out 
lcore:  /mnt/home/quanyin/wien2k_08/x -f PuC lcore 

mixer:  /mnt/home/quanyin/wien2k_08/x -f PuC mixer 

------- LDA(charge) step 0 22 done ---------
lapw0:  /mnt/home/quanyin/wien2k_08/x -f PuC lapw0 

lapw1:  /mnt/home/quanyin/wien2k_08/x -f PuC lapw1 

lapwso:  /mnt/home/quanyin/wien2k_08/x -f PuC lapwso 

********------ parameter change ------***********
iparams0 = {'lorentz': [1, '# Weather to subtract lorentz from diverging spectral functions and treat it analytically'], 'FirstLorentz': [0, '# First pseudoparticle which could be augmented with lorentz'], 'Th': [0.5, '# Parameter to improve the high frequency self-energy'], 'SearchLorentz': [4.5, '# How far from zero to search fro Lorentz'], 'mOCA': [0.10000000000000001, '#'], 'nc': [[3, 4, 5, 6], '# Impurity occupancies'], 'nf0': [4.7000000000000002, '# Double counting parameter'], 'StartLambda': [-20.0, '# Where to start looking for zero to determin lambda0'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'EndLambda': [1.0, '# Where to stop searching for the lambda0'], 'max_diff': [0.001, '# Maximum difference between steps'], 'Ncentral': [[5], '# Central occupancies for OCA diagrams evaluation'], 'LastLorentz': [10000, '# Last pseudoparticle which could be augmented with lorentz'], 'cutAc': [[-10.0, 10.0], '# Only window [La,Lb] of baths spectra is taken into account'], 'epsilon': [[[-10.0, -3.5], [3.5, 10.0]], '# Parameter to improve the high frequency self-energy'], 'J': [0.5, '# J'], 'LorentzMaxRatio': [1.0, '# How far from zero to search for Lorentz'], 'Q': [8.0, '# A parameter to determin lambda0'], 'U': [5.5, '# Coulomb repulsion (F0)'], 'T': [0.0050000000000000001, '# Temperature'], 'alpha': [0.40000000000000002, '# Mixing for bath spectral function'], 'exe': ['oca', '# Name of the executable'], 'CmpDiff': [-1, '# When calculating Difference, only first CmpDiff particles should be taken into account (-1,all)'], 'Eoca': [0.5, '#'], 'Ex': [[1.0, 1.0, 1.0, 1.0], '# Energy window from ground state treated exactly'], 'followPeak': [-1, '# A mode to determin lambda0'], 'max_steps': [40, '# Maximum number of impurity steps'], 'Ep': [[5.0, 5.0, 5.0, 5.0], '# Energy window from ground state treated approximately'], 'Gh': [0.5, '# Parameter to improve the high frequency self-energy']}
/mnt/home/quanyin/dmft_w2k/bin/ssplit.py
case=PuC, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [21.363863135848774, 24.643019748061196]
Edc= [22.174999930825162, 22.174999930825159]
..... Going over all correlated blocks
icix= 1 cols= [1, 2]

Running ---- ksum -----
/usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec  -port 21004  -np 12 -machinefile /tmp/1004.1.wp10/machines ./dmft dmft1.def >> dmft1_info.out 
 0.00user 0.01system 0:06.36elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k
0inputs+24outputs (0major+829minor)pagefaults 0swaps

/mnt/home/quanyin/dmft_w2k/bin/sjoin.py -m 1.0
case=PuC, indlt=PuC.dlt?, outdlt=imp.?/Delta.imp, inE=PuC.Eimp?, outE=imp.?/Eimp.inp, m_extn=
icols= {0: [1, 2]}
cols= {1: [1, 2]}
allcols= [1 2]
noccur= [1 1]
icix=1 reading from: PuC.dlt1 cols= [1, 2]
icix=0 saving into: imp.0/Delta.imp cols= [1, 2]

UpdateAtom= False
Running ----- impurity solver -----
Taking care of high frequency
Eimp= [-21.81841989 -20.72484559]
Edc= [ 22.17499993  22.17499993]
ncorr= 4.74918000149
/mnt/home/quanyin/dmft_w2k/bin/sgather.py
case=PuC, isig=imp.?/sig.out, osig=sig.inp
icols= {0: [1, 2]}
cols= {1: [1, 2]}
icix=0 reading from: imp.0/sig.out cols= [1, 2]

------- DMFT part of the step #  0 done ---------

Averaging over the following self-energies ['sig.inp.24.1']
saverage.py -o sig.inp sig.inp.24.1
files to average over: ['sig.inp.24.1']
output:  sig.inp
s_oo= [21.363181688402932, 24.642477033048049]
Edc= [22.174999930824693, 22.174999930824693]

/mnt/home/quanyin/dmft_w2k/bin/ssplit.py
case=PuC, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [21.363181688402932, 24.642477033048049]
Edc= [22.174999930824693, 22.174999930824693]
..... Going over all correlated blocks
icix= 1 cols= [1, 2]

dmft2:  /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec  -port 21004  -np 12 -machinefile /tmp/1004.1.wp10/machines ./dmft2 dmft2.def >> dmft2_info.out 
lcore:  /mnt/home/quanyin/wien2k_08/x -f PuC lcore 

mixer:  /mnt/home/quanyin/wien2k_08/x -f PuC mixer 

------- LDA(charge) step 0 23 done ---------
lapw0:  /mnt/home/quanyin/wien2k_08/x -f PuC lapw0 

lapw1:  /mnt/home/quanyin/wien2k_08/x -f PuC lapw1 

lapwso:  /mnt/home/quanyin/wien2k_08/x -f PuC lapwso 

********------ parameter change ------***********
iparams0 = {'lorentz': [1, '# Weather to subtract lorentz from diverging spectral functions and treat it analytically'], 'FirstLorentz': [0, '# First pseudoparticle which could be augmented with lorentz'], 'Th': [0.5, '# Parameter to improve the high frequency self-energy'], 'SearchLorentz': [4.5, '# How far from zero to search fro Lorentz'], 'mOCA': [0.10000000000000001, '#'], 'nc': [[3, 4, 5, 6], '# Impurity occupancies'], 'nf0': [4.7000000000000002, '# Double counting parameter'], 'StartLambda': [-20.0, '# Where to start looking for zero to determin lambda0'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'EndLambda': [1.0, '# Where to stop searching for the lambda0'], 'max_diff': [0.001, '# Maximum difference between steps'], 'Ncentral': [[5], '# Central occupancies for OCA diagrams evaluation'], 'LastLorentz': [10000, '# Last pseudoparticle which could be augmented with lorentz'], 'cutAc': [[-10.0, 10.0], '# Only window [La,Lb] of baths spectra is taken into account'], 'epsilon': [[[-10.0, -3.5], [3.5, 10.0]], '# Parameter to improve the high frequency self-energy'], 'J': [0.5, '# J'], 'LorentzMaxRatio': [1.0, '# How far from zero to search for Lorentz'], 'Q': [8.0, '# A parameter to determin lambda0'], 'U': [5.5, '# Coulomb repulsion (F0)'], 'T': [0.0050000000000000001, '# Temperature'], 'alpha': [0.40000000000000002, '# Mixing for bath spectral function'], 'exe': ['oca', '# Name of the executable'], 'CmpDiff': [-1, '# When calculating Difference, only first CmpDiff particles should be taken into account (-1,all)'], 'Eoca': [0.5, '#'], 'Ex': [[1.0, 1.0, 1.0, 1.0], '# Energy window from ground state treated exactly'], 'followPeak': [-1, '# A mode to determin lambda0'], 'max_steps': [40, '# Maximum number of impurity steps'], 'Ep': [[5.0, 5.0, 5.0, 5.0], '# Energy window from ground state treated approximately'], 'Gh': [0.5, '# Parameter to improve the high frequency self-energy']}
/mnt/home/quanyin/dmft_w2k/bin/ssplit.py
case=PuC, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [21.363181688402932, 24.642477033048049]
Edc= [22.174999930824693, 22.174999930824693]
..... Going over all correlated blocks
icix= 1 cols= [1, 2]

Running ---- ksum -----
/usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec  -port 21004  -np 12 -machinefile /tmp/1004.1.wp10/machines ./dmft dmft1.def >> dmft1_info.out 
 0.00user 0.01system 0:06.89elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k
0inputs+16outputs (0major+829minor)pagefaults 0swaps

/mnt/home/quanyin/dmft_w2k/bin/sjoin.py -m 1.0
case=PuC, indlt=PuC.dlt?, outdlt=imp.?/Delta.imp, inE=PuC.Eimp?, outE=imp.?/Eimp.inp, m_extn=
icols= {0: [1, 2]}
cols= {1: [1, 2]}
allcols= [1 2]
noccur= [1 1]
icix=1 reading from: PuC.dlt1 cols= [1, 2]
icix=0 saving into: imp.0/Delta.imp cols= [1, 2]

UpdateAtom= False
Running ----- impurity solver -----
Taking care of high frequency
Eimp= [-21.81867489 -20.7250364 ]
Edc= [ 22.17499993  22.17499993]
ncorr= 4.74927110853
/mnt/home/quanyin/dmft_w2k/bin/sgather.py
case=PuC, isig=imp.?/sig.out, osig=sig.inp
icols= {0: [1, 2]}
cols= {1: [1, 2]}
icix=0 reading from: imp.0/sig.out cols= [1, 2]

------- DMFT part of the step #  0 done ---------

Averaging over the following self-energies ['sig.inp.25.1']
saverage.py -o sig.inp sig.inp.25.1
files to average over: ['sig.inp.25.1']
output:  sig.inp
s_oo= [21.363698584751575, 24.642869463501057]
Edc= [22.174999930825091, 22.174999930825091]

/mnt/home/quanyin/dmft_w2k/bin/ssplit.py
case=PuC, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [21.363698584751575, 24.642869463501057]
Edc= [22.174999930825091, 22.174999930825091]
..... Going over all correlated blocks
icix= 1 cols= [1, 2]

dmft2:  /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec  -port 21004  -np 12 -machinefile /tmp/1004.1.wp10/machines ./dmft2 dmft2.def >> dmft2_info.out 
lcore:  /mnt/home/quanyin/wien2k_08/x -f PuC lcore 

mixer:  /mnt/home/quanyin/wien2k_08/x -f PuC mixer 

------- LDA(charge) step 0 24 done ---------
lapw0:  /mnt/home/quanyin/wien2k_08/x -f PuC lapw0 

lapw1:  /mnt/home/quanyin/wien2k_08/x -f PuC lapw1 

lapwso:  /mnt/home/quanyin/wien2k_08/x -f PuC lapwso 

********------ parameter change ------***********
iparams0 = {'lorentz': [1, '# Weather to subtract lorentz from diverging spectral functions and treat it analytically'], 'FirstLorentz': [0, '# First pseudoparticle which could be augmented with lorentz'], 'Th': [0.5, '# Parameter to improve the high frequency self-energy'], 'SearchLorentz': [4.5, '# How far from zero to search fro Lorentz'], 'mOCA': [0.10000000000000001, '#'], 'nc': [[3, 4, 5, 6], '# Impurity occupancies'], 'nf0': [4.7000000000000002, '# Double counting parameter'], 'StartLambda': [-20.0, '# Where to start looking for zero to determin lambda0'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'EndLambda': [1.0, '# Where to stop searching for the lambda0'], 'max_diff': [0.001, '# Maximum difference between steps'], 'Ncentral': [[5], '# Central occupancies for OCA diagrams evaluation'], 'LastLorentz': [10000, '# Last pseudoparticle which could be augmented with lorentz'], 'cutAc': [[-10.0, 10.0], '# Only window [La,Lb] of baths spectra is taken into account'], 'epsilon': [[[-10.0, -3.5], [3.5, 10.0]], '# Parameter to improve the high frequency self-energy'], 'J': [0.5, '# J'], 'LorentzMaxRatio': [1.0, '# How far from zero to search for Lorentz'], 'Q': [8.0, '# A parameter to determin lambda0'], 'U': [5.5, '# Coulomb repulsion (F0)'], 'T': [0.0050000000000000001, '# Temperature'], 'alpha': [0.40000000000000002, '# Mixing for bath spectral function'], 'exe': ['oca', '# Name of the executable'], 'CmpDiff': [-1, '# When calculating Difference, only first CmpDiff particles should be taken into account (-1,all)'], 'Eoca': [0.5, '#'], 'Ex': [[1.0, 1.0, 1.0, 1.0], '# Energy window from ground state treated exactly'], 'followPeak': [-1, '# A mode to determin lambda0'], 'max_steps': [40, '# Maximum number of impurity steps'], 'Ep': [[5.0, 5.0, 5.0, 5.0], '# Energy window from ground state treated approximately'], 'Gh': [0.5, '# Parameter to improve the high frequency self-energy']}
/mnt/home/quanyin/dmft_w2k/bin/ssplit.py
case=PuC, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [21.363698584751575, 24.642869463501057]
Edc= [22.174999930825091, 22.174999930825091]
..... Going over all correlated blocks
icix= 1 cols= [1, 2]

Running ---- ksum -----
/usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec  -port 21004  -np 12 -machinefile /tmp/1004.1.wp10/machines ./dmft dmft1.def >> dmft1_info.out 
 0.00user 0.00system 0:06.54elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k
0inputs+24outputs (0major+829minor)pagefaults 0swaps

/mnt/home/quanyin/dmft_w2k/bin/sjoin.py -m 1.0
case=PuC, indlt=PuC.dlt?, outdlt=imp.?/Delta.imp, inE=PuC.Eimp?, outE=imp.?/Eimp.inp, m_extn=
icols= {0: [1, 2]}
cols= {1: [1, 2]}
allcols= [1 2]
noccur= [1 1]
icix=1 reading from: PuC.dlt1 cols= [1, 2]
icix=0 saving into: imp.0/Delta.imp cols= [1, 2]

UpdateAtom= False
Running ----- impurity solver -----
Taking care of high frequency
Eimp= [-21.81864429 -20.72481498]
Edc= [ 22.17499993  22.17499993]
ncorr= 4.74913455843
/mnt/home/quanyin/dmft_w2k/bin/sgather.py
case=PuC, isig=imp.?/sig.out, osig=sig.inp
icols= {0: [1, 2]}
cols= {1: [1, 2]}
icix=0 reading from: imp.0/sig.out cols= [1, 2]

------- DMFT part of the step #  0 done ---------

Averaging over the following self-energies ['sig.inp.26.1']
saverage.py -o sig.inp sig.inp.26.1
files to average over: ['sig.inp.26.1']
output:  sig.inp
s_oo= [21.36302593053863, 24.642204745530048]
Edc= [22.174999930824871, 22.174999930824871]

/mnt/home/quanyin/dmft_w2k/bin/ssplit.py
case=PuC, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [21.36302593053863, 24.642204745530048]
Edc= [22.174999930824871, 22.174999930824871]
..... Going over all correlated blocks
icix= 1 cols= [1, 2]

dmft2:  /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec  -port 21004  -np 12 -machinefile /tmp/1004.1.wp10/machines ./dmft2 dmft2.def >> dmft2_info.out 
lcore:  /mnt/home/quanyin/wien2k_08/x -f PuC lcore 

mixer:  /mnt/home/quanyin/wien2k_08/x -f PuC mixer 

------- LDA(charge) step 0 25 done ---------
lapw0:  /mnt/home/quanyin/wien2k_08/x -f PuC lapw0 

lapw1:  /mnt/home/quanyin/wien2k_08/x -f PuC lapw1 

lapwso:  /mnt/home/quanyin/wien2k_08/x -f PuC lapwso 

********------ parameter change ------***********
iparams0 = {'lorentz': [1, '# Weather to subtract lorentz from diverging spectral functions and treat it analytically'], 'FirstLorentz': [0, '# First pseudoparticle which could be augmented with lorentz'], 'Th': [0.5, '# Parameter to improve the high frequency self-energy'], 'SearchLorentz': [4.5, '# How far from zero to search fro Lorentz'], 'mOCA': [0.10000000000000001, '#'], 'nc': [[3, 4, 5, 6], '# Impurity occupancies'], 'nf0': [4.7000000000000002, '# Double counting parameter'], 'StartLambda': [-20.0, '# Where to start looking for zero to determin lambda0'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'EndLambda': [1.0, '# Where to stop searching for the lambda0'], 'max_diff': [0.001, '# Maximum difference between steps'], 'Ncentral': [[5], '# Central occupancies for OCA diagrams evaluation'], 'LastLorentz': [10000, '# Last pseudoparticle which could be augmented with lorentz'], 'cutAc': [[-10.0, 10.0], '# Only window [La,Lb] of baths spectra is taken into account'], 'epsilon': [[[-10.0, -3.5], [3.5, 10.0]], '# Parameter to improve the high frequency self-energy'], 'J': [0.5, '# J'], 'LorentzMaxRatio': [1.0, '# How far from zero to search for Lorentz'], 'Q': [8.0, '# A parameter to determin lambda0'], 'U': [5.5, '# Coulomb repulsion (F0)'], 'T': [0.0050000000000000001, '# Temperature'], 'alpha': [0.40000000000000002, '# Mixing for bath spectral function'], 'exe': ['oca', '# Name of the executable'], 'CmpDiff': [-1, '# When calculating Difference, only first CmpDiff particles should be taken into account (-1,all)'], 'Eoca': [0.5, '#'], 'Ex': [[1.0, 1.0, 1.0, 1.0], '# Energy window from ground state treated exactly'], 'followPeak': [-1, '# A mode to determin lambda0'], 'max_steps': [40, '# Maximum number of impurity steps'], 'Ep': [[5.0, 5.0, 5.0, 5.0], '# Energy window from ground state treated approximately'], 'Gh': [0.5, '# Parameter to improve the high frequency self-energy']}
/mnt/home/quanyin/dmft_w2k/bin/ssplit.py
case=PuC, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [21.36302593053863, 24.642204745530048]
Edc= [22.174999930824871, 22.174999930824871]
..... Going over all correlated blocks
icix= 1 cols= [1, 2]

Running ---- ksum -----
/usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec  -port 21004  -np 12 -machinefile /tmp/1004.1.wp10/machines ./dmft dmft1.def >> dmft1_info.out 
 0.00user 0.00system 0:06.55elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k
0inputs+24outputs (0major+829minor)pagefaults 0swaps

/mnt/home/quanyin/dmft_w2k/bin/sjoin.py -m 1.0
case=PuC, indlt=PuC.dlt?, outdlt=imp.?/Delta.imp, inE=PuC.Eimp?, outE=imp.?/Eimp.inp, m_extn=
icols= {0: [1, 2]}
cols= {1: [1, 2]}
allcols= [1 2]
noccur= [1 1]
icix=1 reading from: PuC.dlt1 cols= [1, 2]
icix=0 saving into: imp.0/Delta.imp cols= [1, 2]

UpdateAtom= False
Running ----- impurity solver -----
Taking care of high frequency
Eimp= [-21.81858213 -20.7248433 ]
Edc= [ 22.17499993  22.17499993]
ncorr= 4.74931615086
/mnt/home/quanyin/dmft_w2k/bin/sgather.py
case=PuC, isig=imp.?/sig.out, osig=sig.inp
icols= {0: [1, 2]}
cols= {1: [1, 2]}
icix=0 reading from: imp.0/sig.out cols= [1, 2]

------- DMFT part of the step #  0 done ---------

Averaging over the following self-energies ['sig.inp.27.1']
saverage.py -o sig.inp sig.inp.27.1
files to average over: ['sig.inp.27.1']
output:  sig.inp
s_oo= [21.363913259583583, 24.643094132030487]
Edc= [22.174999930825123, 22.174999930825123]

/mnt/home/quanyin/dmft_w2k/bin/ssplit.py
case=PuC, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [21.363913259583583, 24.643094132030487]
Edc= [22.174999930825123, 22.174999930825123]
..... Going over all correlated blocks
icix= 1 cols= [1, 2]

dmft2:  /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec  -port 21004  -np 12 -machinefile /tmp/1004.1.wp10/machines ./dmft2 dmft2.def >> dmft2_info.out 
lcore:  /mnt/home/quanyin/wien2k_08/x -f PuC lcore 

mixer:  /mnt/home/quanyin/wien2k_08/x -f PuC mixer 

------- LDA(charge) step 0 26 done ---------
lapw0:  /mnt/home/quanyin/wien2k_08/x -f PuC lapw0 

lapw1:  /mnt/home/quanyin/wien2k_08/x -f PuC lapw1 

lapwso:  /mnt/home/quanyin/wien2k_08/x -f PuC lapwso 

********------ parameter change ------***********
iparams0 = {'lorentz': [1, '# Weather to subtract lorentz from diverging spectral functions and treat it analytically'], 'FirstLorentz': [0, '# First pseudoparticle which could be augmented with lorentz'], 'Th': [0.5, '# Parameter to improve the high frequency self-energy'], 'SearchLorentz': [4.5, '# How far from zero to search fro Lorentz'], 'mOCA': [0.10000000000000001, '#'], 'nc': [[3, 4, 5, 6], '# Impurity occupancies'], 'nf0': [4.7000000000000002, '# Double counting parameter'], 'StartLambda': [-20.0, '# Where to start looking for zero to determin lambda0'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'EndLambda': [1.0, '# Where to stop searching for the lambda0'], 'max_diff': [0.001, '# Maximum difference between steps'], 'Ncentral': [[5], '# Central occupancies for OCA diagrams evaluation'], 'LastLorentz': [10000, '# Last pseudoparticle which could be augmented with lorentz'], 'cutAc': [[-10.0, 10.0], '# Only window [La,Lb] of baths spectra is taken into account'], 'epsilon': [[[-10.0, -3.5], [3.5, 10.0]], '# Parameter to improve the high frequency self-energy'], 'J': [0.5, '# J'], 'LorentzMaxRatio': [1.0, '# How far from zero to search for Lorentz'], 'Q': [8.0, '# A parameter to determin lambda0'], 'U': [5.5, '# Coulomb repulsion (F0)'], 'T': [0.0050000000000000001, '# Temperature'], 'alpha': [0.40000000000000002, '# Mixing for bath spectral function'], 'exe': ['oca', '# Name of the executable'], 'CmpDiff': [-1, '# When calculating Difference, only first CmpDiff particles should be taken into account (-1,all)'], 'Eoca': [0.5, '#'], 'Ex': [[1.0, 1.0, 1.0, 1.0], '# Energy window from ground state treated exactly'], 'followPeak': [-1, '# A mode to determin lambda0'], 'max_steps': [40, '# Maximum number of impurity steps'], 'Ep': [[5.0, 5.0, 5.0, 5.0], '# Energy window from ground state treated approximately'], 'Gh': [0.5, '# Parameter to improve the high frequency self-energy']}
/mnt/home/quanyin/dmft_w2k/bin/ssplit.py
case=PuC, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [21.363913259583583, 24.643094132030487]
Edc= [22.174999930825123, 22.174999930825123]
..... Going over all correlated blocks
icix= 1 cols= [1, 2]

Running ---- ksum -----
/usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec  -port 21004  -np 12 -machinefile /tmp/1004.1.wp10/machines ./dmft dmft1.def >> dmft1_info.out 
 0.00user 0.00system 0:06.33elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k
0inputs+24outputs (0major+829minor)pagefaults 0swaps

/mnt/home/quanyin/dmft_w2k/bin/sjoin.py -m 1.0
case=PuC, indlt=PuC.dlt?, outdlt=imp.?/Delta.imp, inE=PuC.Eimp?, outE=imp.?/Eimp.inp, m_extn=
icols= {0: [1, 2]}
cols= {1: [1, 2]}
allcols= [1 2]
noccur= [1 1]
icix=1 reading from: PuC.dlt1 cols= [1, 2]
icix=0 saving into: imp.0/Delta.imp cols= [1, 2]

UpdateAtom= False
Running ----- impurity solver -----
Taking care of high frequency
Eimp= [-21.8185045  -20.72471253]
Edc= [ 22.17499993  22.17499993]
ncorr= 4.74911937099
/mnt/home/quanyin/dmft_w2k/bin/sgather.py
case=PuC, isig=imp.?/sig.out, osig=sig.inp
icols= {0: [1, 2]}
cols= {1: [1, 2]}
icix=0 reading from: imp.0/sig.out cols= [1, 2]

------- DMFT part of the step #  0 done ---------

Averaging over the following self-energies ['sig.inp.28.1']
saverage.py -o sig.inp sig.inp.28.1
files to average over: ['sig.inp.28.1']
output:  sig.inp
s_oo= [21.362930428589703, 24.642146329714222]
Edc= [22.174999930824768, 22.174999930824768]

/mnt/home/quanyin/dmft_w2k/bin/ssplit.py
case=PuC, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [21.362930428589703, 24.642146329714222]
Edc= [22.174999930824768, 22.174999930824768]
..... Going over all correlated blocks
icix= 1 cols= [1, 2]

dmft2:  /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec  -port 21004  -np 12 -machinefile /tmp/1004.1.wp10/machines ./dmft2 dmft2.def >> dmft2_info.out 
lcore:  /mnt/home/quanyin/wien2k_08/x -f PuC lcore 

mixer:  /mnt/home/quanyin/wien2k_08/x -f PuC mixer 

------- LDA(charge) step 0 27 done ---------
lapw0:  /mnt/home/quanyin/wien2k_08/x -f PuC lapw0 

lapw1:  /mnt/home/quanyin/wien2k_08/x -f PuC lapw1 

lapwso:  /mnt/home/quanyin/wien2k_08/x -f PuC lapwso 

********------ parameter change ------***********
iparams0 = {'lorentz': [1, '# Weather to subtract lorentz from diverging spectral functions and treat it analytically'], 'FirstLorentz': [0, '# First pseudoparticle which could be augmented with lorentz'], 'Th': [0.5, '# Parameter to improve the high frequency self-energy'], 'SearchLorentz': [4.5, '# How far from zero to search fro Lorentz'], 'mOCA': [0.10000000000000001, '#'], 'nc': [[3, 4, 5, 6], '# Impurity occupancies'], 'nf0': [4.7000000000000002, '# Double counting parameter'], 'StartLambda': [-20.0, '# Where to start looking for zero to determin lambda0'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'EndLambda': [1.0, '# Where to stop searching for the lambda0'], 'max_diff': [0.001, '# Maximum difference between steps'], 'Ncentral': [[5], '# Central occupancies for OCA diagrams evaluation'], 'LastLorentz': [10000, '# Last pseudoparticle which could be augmented with lorentz'], 'cutAc': [[-10.0, 10.0], '# Only window [La,Lb] of baths spectra is taken into account'], 'epsilon': [[[-10.0, -3.5], [3.5, 10.0]], '# Parameter to improve the high frequency self-energy'], 'J': [0.5, '# J'], 'LorentzMaxRatio': [1.0, '# How far from zero to search for Lorentz'], 'Q': [8.0, '# A parameter to determin lambda0'], 'U': [5.5, '# Coulomb repulsion (F0)'], 'T': [0.0050000000000000001, '# Temperature'], 'alpha': [0.40000000000000002, '# Mixing for bath spectral function'], 'exe': ['oca', '# Name of the executable'], 'CmpDiff': [-1, '# When calculating Difference, only first CmpDiff particles should be taken into account (-1,all)'], 'Eoca': [0.5, '#'], 'Ex': [[1.0, 1.0, 1.0, 1.0], '# Energy window from ground state treated exactly'], 'followPeak': [-1, '# A mode to determin lambda0'], 'max_steps': [40, '# Maximum number of impurity steps'], 'Ep': [[5.0, 5.0, 5.0, 5.0], '# Energy window from ground state treated approximately'], 'Gh': [0.5, '# Parameter to improve the high frequency self-energy']}
/mnt/home/quanyin/dmft_w2k/bin/ssplit.py
case=PuC, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [21.362930428589703, 24.642146329714222]
Edc= [22.174999930824768, 22.174999930824768]
..... Going over all correlated blocks
icix= 1 cols= [1, 2]

Running ---- ksum -----
/usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec  -port 21004  -np 12 -machinefile /tmp/1004.1.wp10/machines ./dmft dmft1.def >> dmft1_info.out 
 0.00user 0.00system 0:06.51elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k
0inputs+24outputs (0major+828minor)pagefaults 0swaps

/mnt/home/quanyin/dmft_w2k/bin/sjoin.py -m 1.0
case=PuC, indlt=PuC.dlt?, outdlt=imp.?/Delta.imp, inE=PuC.Eimp?, outE=imp.?/Eimp.inp, m_extn=
icols= {0: [1, 2]}
cols= {1: [1, 2]}
allcols= [1 2]
noccur= [1 1]
icix=1 reading from: PuC.dlt1 cols= [1, 2]
icix=0 saving into: imp.0/Delta.imp cols= [1, 2]

UpdateAtom= False
Running ----- impurity solver -----
Taking care of high frequency
Eimp= [-21.81853359 -20.72473006]
Edc= [ 22.17499993  22.17499993]
ncorr= 4.7493007965
/mnt/home/quanyin/dmft_w2k/bin/sgather.py
case=PuC, isig=imp.?/sig.out, osig=sig.inp
icols= {0: [1, 2]}
cols= {1: [1, 2]}
icix=0 reading from: imp.0/sig.out cols= [1, 2]

------- DMFT part of the step #  0 done ---------

Averaging over the following self-energies ['sig.inp.29.1']
saverage.py -o sig.inp sig.inp.29.1
files to average over: ['sig.inp.29.1']
output:  sig.inp
s_oo= [21.36382129730227, 24.64303163218721]
Edc= [22.174999930825049, 22.174999930825045]

/mnt/home/quanyin/dmft_w2k/bin/ssplit.py
case=PuC, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [21.36382129730227, 24.64303163218721]
Edc= [22.174999930825049, 22.174999930825045]
..... Going over all correlated blocks
icix= 1 cols= [1, 2]

dmft2:  /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec  -port 21004  -np 12 -machinefile /tmp/1004.1.wp10/machines ./dmft2 dmft2.def >> dmft2_info.out 
lcore:  /mnt/home/quanyin/wien2k_08/x -f PuC lcore 

mixer:  /mnt/home/quanyin/wien2k_08/x -f PuC mixer 

------- LDA(charge) step 0 28 done ---------
lapw0:  /mnt/home/quanyin/wien2k_08/x -f PuC lapw0 

lapw1:  /mnt/home/quanyin/wien2k_08/x -f PuC lapw1 

lapwso:  /mnt/home/quanyin/wien2k_08/x -f PuC lapwso 

********------ parameter change ------***********
iparams0 = {'lorentz': [1, '# Weather to subtract lorentz from diverging spectral functions and treat it analytically'], 'FirstLorentz': [0, '# First pseudoparticle which could be augmented with lorentz'], 'Th': [0.5, '# Parameter to improve the high frequency self-energy'], 'SearchLorentz': [4.5, '# How far from zero to search fro Lorentz'], 'mOCA': [0.10000000000000001, '#'], 'nc': [[3, 4, 5, 6], '# Impurity occupancies'], 'nf0': [4.7000000000000002, '# Double counting parameter'], 'StartLambda': [-20.0, '# Where to start looking for zero to determin lambda0'], 'dLambda': [0.10000000000000001, '# Step in searching for the lambda'], 'EndLambda': [1.0, '# Where to stop searching for the lambda0'], 'max_diff': [0.001, '# Maximum difference between steps'], 'Ncentral': [[5], '# Central occupancies for OCA diagrams evaluation'], 'LastLorentz': [10000, '# Last pseudoparticle which could be augmented with lorentz'], 'cutAc': [[-10.0, 10.0], '# Only window [La,Lb] of baths spectra is taken into account'], 'epsilon': [[[-10.0, -3.5], [3.5, 10.0]], '# Parameter to improve the high frequency self-energy'], 'J': [0.5, '# J'], 'LorentzMaxRatio': [1.0, '# How far from zero to search for Lorentz'], 'Q': [8.0, '# A parameter to determin lambda0'], 'U': [5.5, '# Coulomb repulsion (F0)'], 'T': [0.0050000000000000001, '# Temperature'], 'alpha': [0.40000000000000002, '# Mixing for bath spectral function'], 'exe': ['oca', '# Name of the executable'], 'CmpDiff': [-1, '# When calculating Difference, only first CmpDiff particles should be taken into account (-1,all)'], 'Eoca': [0.5, '#'], 'Ex': [[1.0, 1.0, 1.0, 1.0], '# Energy window from ground state treated exactly'], 'followPeak': [-1, '# A mode to determin lambda0'], 'max_steps': [40, '# Maximum number of impurity steps'], 'Ep': [[5.0, 5.0, 5.0, 5.0], '# Energy window from ground state treated approximately'], 'Gh': [0.5, '# Parameter to improve the high frequency self-energy']}
/mnt/home/quanyin/dmft_w2k/bin/ssplit.py
case=PuC, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [21.36382129730227, 24.64303163218721]
Edc= [22.174999930825049, 22.174999930825045]
..... Going over all correlated blocks
icix= 1 cols= [1, 2]

Running ---- ksum -----
/usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec  -port 21004  -np 12 -machinefile /tmp/1004.1.wp10/machines ./dmft dmft1.def >> dmft1_info.out 
 0.00user 0.00system 0:06.58elapsed 0%CPU (0avgtext+0avgdata 0maxresident)k
0inputs+24outputs (0major+829minor)pagefaults 0swaps

/mnt/home/quanyin/dmft_w2k/bin/sjoin.py -m 1.0
case=PuC, indlt=PuC.dlt?, outdlt=imp.?/Delta.imp, inE=PuC.Eimp?, outE=imp.?/Eimp.inp, m_extn=
icols= {0: [1, 2]}
cols= {1: [1, 2]}
allcols= [1 2]
noccur= [1 1]
icix=1 reading from: PuC.dlt1 cols= [1, 2]
icix=0 saving into: imp.0/Delta.imp cols= [1, 2]

UpdateAtom= False
Running ----- impurity solver -----
Taking care of high frequency
Eimp= [-21.81860969 -20.72465802]
Edc= [ 22.17499993  22.17499993]
ncorr= 4.7492126821
/mnt/home/quanyin/dmft_w2k/bin/sgather.py
case=PuC, isig=imp.?/sig.out, osig=sig.inp
icols= {0: [1, 2]}
cols= {1: [1, 2]}
icix=0 reading from: imp.0/sig.out cols= [1, 2]

------- DMFT part of the step #  0 done ---------

Averaging over the following self-energies ['sig.inp.30.1']
saverage.py -o sig.inp sig.inp.30.1
files to average over: ['sig.inp.30.1']
output:  sig.inp
s_oo= [21.363310033066782, 24.642660602246963]
Edc= [22.17499993082463, 22.174999930824633]

/mnt/home/quanyin/dmft_w2k/bin/ssplit.py
case=PuC, nom=100, ntail=30, insig=sig.inp, outsig=sig.inp[1-n]
s_oo= [21.363310033066782, 24.642660602246963]
Edc= [22.17499993082463, 22.174999930824633]
..... Going over all correlated blocks
icix= 1 cols= [1, 2]

dmft2:  /usr/bin/time /opt/mpich2/intel/11.1/bin/mpiexec  -port 21004  -np 12 -machinefile /tmp/1004.1.wp10/machines ./dmft2 dmft2.def >> dmft2_info.out 
lcore:  /mnt/home/quanyin/wien2k_08/x -f PuC lcore 

mixer:  /mnt/home/quanyin/wien2k_08/x -f PuC mixer 

------- LDA(charge) step 0 29 done ---------
lapw0:  /mnt/home/quanyin/wien2k_08/x -f PuC lapw0 

lapw1:  /mnt/home/quanyin/wien2k_08/x -f PuC lapw1 

lapwso:  /mnt/home/quanyin/wien2k_08/x -f PuC lapwso