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Program XSpectra v.5.2.0 (svn rev. 11610M) starts on 20Aug2015 at 16:32:35
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 1 processors
-------------------------------------------------------------------------
__ ____ _
\ \/ / _\_ __ ___ ___| |_ _ __ __ _
\ /\ \| '_ \ / _ \/ __| __| '__/ _` |
/ \_\ \ |_) | __/ (__| |_| | | (_| |
/_/\_\__/ .__/ \___|\___|\__|_| \__,_|
|_|
In publications arising from the use of XSpectra, please cite:
- O. Bunau and M. Calandra,
Phys. Rev. B 87, 205105 (2013)
- Ch. Gougoussis, M. Calandra, A. P. Seitsonen, F. Mauri,
Phys. Rev. B 80, 075102 (2009)
- M. Taillefumier, D. Cabaret, A. M. Flank, and F. Mauri,
Phys. Rev. B 66, 195107 (2002)
-------------------------------------------------------------------------
Reading input_file
-------------------------------------------------------------------------
calculation: xanes_dipole
xepsilon [crystallographic coordinates]: 1.000000 0.000000 0.000000
xonly_plot: FALSE
=> complete calculation: Lanczos + spectrum plot
filecore (core-wavefunction file): C.wfc
main plot parameters:
cut_occ_states: TRUE
gamma_mode: constant
-> using xgamma [eV]: 0.80
xemin [eV]: -10.00
xemax [eV]: 30.00
xnepoint: 1000
energy zero automatically set to the Fermi level
Fermi level determined from SCF save directory (diamondh.save)
NB: For an insulator (SCF calculated with occupations="fixed")
the Fermi level will be placed at the position of HOMO.
WARNING: variable ef_r is obsolete
-------------------------------------------------------------------------
Reading SCF save directory: diamondh.save
-------------------------------------------------------------------------
Reading data from directory:
/Users/calandra/Pw/SVN_9_7_2015/espresso/XSpectra/examples/results/tmp/diamondh.save
Info: using nr1, nr2, nr3 values from input
Info: using nr1, nr2, nr3 values from input
IMPORTANT: XC functional enforced from input :
Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0 0)
Any further DFT definition will be discarded
Please, verify this is what you really want
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 577 577 185 10443 10443 1863
highest occupied level (ev): 12.7945
-------------------------------------------------------------------------
Getting the Fermi energy
-------------------------------------------------------------------------
From SCF save directory:
ehomo [eV]: 12.7945 (highest occupied level)
No LUMO value in SCF calculation
ef [eV]: 12.7945
-> ef (in eV) will be written in x_save_file
-------------------------------------------------------------------------
Energy zero of the spectrum
-------------------------------------------------------------------------
-> ef will be used as energy zero of the spectrum
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 577 577 221 10443 10443 2373
bravais-lattice index = 1
lattice parameter (alat) = 6.7403 a.u.
unit-cell volume = 306.2169 (a.u.)^3
number of atoms/cell = 8
number of atomic types = 2
number of electrons = 32.00
number of Kohn-Sham states= 16
kinetic-energy cutoff = 40.0000 Ry
charge density cutoff = 160.0000 Ry
Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0 0)
celldm(1)= 6.740256 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( 0.000000 1.000000 0.000000 )
a(3) = ( 0.000000 0.000000 1.000000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.000000 0.000000 )
b(2) = ( 0.000000 1.000000 0.000000 )
b(3) = ( 0.000000 0.000000 1.000000 )
PseudoPot. # 1 for C read from file:
/Users/calandra/Pw/SVN_9_7_2015/espresso/XSpectra/examples/pseudo/Ch_PBE_TM_2pj.UPF
MD5 check sum: ef0cb3dee31bd9e4ba2a832a2c716264
Pseudo is Norm-conserving, Zval = 5.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 1073 points, 1 beta functions with:
l(1) = 0
PseudoPot. # 2 for C read from file:
/Users/calandra/Pw/SVN_9_7_2015/espresso/XSpectra/examples/pseudo/C_PBE_TM_2pj.UPF
MD5 check sum: e8858615eb0a4b79f05373b4879fdf67
Pseudo is Norm-conserving, Zval = 4.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 1073 points, 1 beta functions with:
l(1) = 0
atomic species valence mass pseudopotential
C_h 5.00 12.00000 C ( 1.00)
C 4.00 12.00000 C ( 1.00)
24 Sym. Ops. (no inversion) found
Cartesian axes
site n. atom positions (alat units)
1 C_h tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 C tau( 2) = ( 0.0000000 0.5000000 0.5000000 )
3 C tau( 3) = ( 0.5000000 0.0000000 0.5000000 )
4 C tau( 4) = ( 0.5000000 0.5000000 0.0000000 )
5 C tau( 5) = ( 0.7500000 0.7500000 0.2500000 )
6 C tau( 6) = ( 0.7500000 0.2500000 0.7500000 )
7 C tau( 7) = ( 0.2500000 0.7500000 0.7500000 )
8 C tau( 8) = ( 0.2500000 0.2500000 0.2500000 )
number of k points= 64
cart. coord. in units 2pi/alat
k( 1) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0312500
k( 2) = ( 0.1250000 0.1250000 0.3750000), wk = 0.0312500
k( 3) = ( 0.1250000 0.1250000 0.6250000), wk = 0.0312500
k( 4) = ( 0.1250000 0.1250000 0.8750000), wk = 0.0312500
k( 5) = ( 0.1250000 0.3750000 0.1250000), wk = 0.0312500
k( 6) = ( 0.1250000 0.3750000 0.3750000), wk = 0.0312500
k( 7) = ( 0.1250000 0.3750000 0.6250000), wk = 0.0312500
k( 8) = ( 0.1250000 0.3750000 0.8750000), wk = 0.0312500
k( 9) = ( 0.1250000 0.6250000 0.1250000), wk = 0.0312500
k( 10) = ( 0.1250000 0.6250000 0.3750000), wk = 0.0312500
k( 11) = ( 0.1250000 0.6250000 0.6250000), wk = 0.0312500
k( 12) = ( 0.1250000 0.6250000 0.8750000), wk = 0.0312500
k( 13) = ( 0.1250000 0.8750000 0.1250000), wk = 0.0312500
k( 14) = ( 0.1250000 0.8750000 0.3750000), wk = 0.0312500
k( 15) = ( 0.1250000 0.8750000 0.6250000), wk = 0.0312500
k( 16) = ( 0.1250000 0.8750000 0.8750000), wk = 0.0312500
k( 17) = ( 0.3750000 0.1250000 0.1250000), wk = 0.0312500
k( 18) = ( 0.3750000 0.1250000 0.3750000), wk = 0.0312500
k( 19) = ( 0.3750000 0.1250000 0.6250000), wk = 0.0312500
k( 20) = ( 0.3750000 0.1250000 0.8750000), wk = 0.0312500
k( 21) = ( 0.3750000 0.3750000 0.1250000), wk = 0.0312500
k( 22) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0312500
k( 23) = ( 0.3750000 0.3750000 0.6250000), wk = 0.0312500
k( 24) = ( 0.3750000 0.3750000 0.8750000), wk = 0.0312500
k( 25) = ( 0.3750000 0.6250000 0.1250000), wk = 0.0312500
k( 26) = ( 0.3750000 0.6250000 0.3750000), wk = 0.0312500
k( 27) = ( 0.3750000 0.6250000 0.6250000), wk = 0.0312500
k( 28) = ( 0.3750000 0.6250000 0.8750000), wk = 0.0312500
k( 29) = ( 0.3750000 0.8750000 0.1250000), wk = 0.0312500
k( 30) = ( 0.3750000 0.8750000 0.3750000), wk = 0.0312500
k( 31) = ( 0.3750000 0.8750000 0.6250000), wk = 0.0312500
k( 32) = ( 0.3750000 0.8750000 0.8750000), wk = 0.0312500
k( 33) = ( 0.6250000 0.1250000 0.1250000), wk = 0.0312500
k( 34) = ( 0.6250000 0.1250000 0.3750000), wk = 0.0312500
k( 35) = ( 0.6250000 0.1250000 0.6250000), wk = 0.0312500
k( 36) = ( 0.6250000 0.1250000 0.8750000), wk = 0.0312500
k( 37) = ( 0.6250000 0.3750000 0.1250000), wk = 0.0312500
k( 38) = ( 0.6250000 0.3750000 0.3750000), wk = 0.0312500
k( 39) = ( 0.6250000 0.3750000 0.6250000), wk = 0.0312500
k( 40) = ( 0.6250000 0.3750000 0.8750000), wk = 0.0312500
k( 41) = ( 0.6250000 0.6250000 0.1250000), wk = 0.0312500
k( 42) = ( 0.6250000 0.6250000 0.3750000), wk = 0.0312500
k( 43) = ( 0.6250000 0.6250000 0.6250000), wk = 0.0312500
k( 44) = ( 0.6250000 0.6250000 0.8750000), wk = 0.0312500
k( 45) = ( 0.6250000 0.8750000 0.1250000), wk = 0.0312500
k( 46) = ( 0.6250000 0.8750000 0.3750000), wk = 0.0312500
k( 47) = ( 0.6250000 0.8750000 0.6250000), wk = 0.0312500
k( 48) = ( 0.6250000 0.8750000 0.8750000), wk = 0.0312500
k( 49) = ( 0.8750000 0.1250000 0.1250000), wk = 0.0312500
k( 50) = ( 0.8750000 0.1250000 0.3750000), wk = 0.0312500
k( 51) = ( 0.8750000 0.1250000 0.6250000), wk = 0.0312500
k( 52) = ( 0.8750000 0.1250000 0.8750000), wk = 0.0312500
k( 53) = ( 0.8750000 0.3750000 0.1250000), wk = 0.0312500
k( 54) = ( 0.8750000 0.3750000 0.3750000), wk = 0.0312500
k( 55) = ( 0.8750000 0.3750000 0.6250000), wk = 0.0312500
k( 56) = ( 0.8750000 0.3750000 0.8750000), wk = 0.0312500
k( 57) = ( 0.8750000 0.6250000 0.1250000), wk = 0.0312500
k( 58) = ( 0.8750000 0.6250000 0.3750000), wk = 0.0312500
k( 59) = ( 0.8750000 0.6250000 0.6250000), wk = 0.0312500
k( 60) = ( 0.8750000 0.6250000 0.8750000), wk = 0.0312500
k( 61) = ( 0.8750000 0.8750000 0.1250000), wk = 0.0312500
k( 62) = ( 0.8750000 0.8750000 0.3750000), wk = 0.0312500
k( 63) = ( 0.8750000 0.8750000 0.6250000), wk = 0.0312500
k( 64) = ( 0.8750000 0.8750000 0.8750000), wk = 0.0312500
Dense grid: 10443 G-vectors FFT dimensions: ( 27, 27, 27)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.32 Mb ( 1319, 16)
NL pseudopotentials 0.16 Mb ( 1319, 8)
Each V/rho on FFT grid 0.30 Mb ( 19683)
Each G-vector array 0.08 Mb ( 10443)
G-vector shells 0.00 Mb ( 156)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.32 Mb ( 1319, 16)
Each subspace H/S matrix 0.00 Mb ( 16, 16)
Each <psi_i|beta_j> matrix 0.00 Mb ( 8, 16)
The potential is recalculated from file :
/Users/calandra/Pw/SVN_9_7_2015/espresso/XSpectra/examples/results/tmp/diamondh.save/charge-density.dat
Starting wfc are 64 atomic wfcs
-------------------------------------------------------------------------
Reading core wavefunction file for the absorbing atom
-------------------------------------------------------------------------
C.wfc successfully read
-------------------------------------------------------------------------
Attributing the PAW radii
for the absorbing atom [units: Bohr radius]
-------------------------------------------------------------------------
PAW proj 1: r_paw(l= 0)= 2.25 (1.5*r_cut)
PAW proj 2: r_paw(l= 0)= 2.25 (1.5*r_cut)
PAW proj 3: r_paw(l= 1)= 3.20 (from input file))
PAW proj 4: r_paw(l= 1)= 3.20 (from input file))
NB: The calculation will not necessary use all these r_paw values.
- For a edge in the electric-dipole approximation,
only the r_paw(l=1) values are used.
- For a K edge in the electric-quadrupole approximation,
only the r_paw(l=2) values are used.
- For a L2 or L3 edge in the electric-quadrupole approximation,
all projectors (s, p and d) are used.
-------------------------------------------------------------------------
Starting XANES calculation
in the electric dipole approximation
-------------------------------------------------------------------------
Method of calculation based on the Lanczos recursion algorithm
--------------------------------------------------------------
- STEP 1: Construction of a kpoint-dependent Lanczos basis,
in which the Hamiltonian is tridiagonal (each 'iter'
corresponds to the calculation of one more Lanczos vector)
- STEP 2: Calculation of the cross-section as a continued fraction
averaged over the k-points.
... Begin STEP 1 ...
Radial transition matrix element(s) used in the calculation of the
initial vector of the Lanczos basis (|tilde{phi}_abs> normalized)
| For PAW proj. (l=1) #1: radial matrix element = 0.198945101
| For PAW proj. (l=1) #2: radial matrix element = 0.210306212
|-------------------------------------------------------------
! k-point # 1: ( 0.1250, 0.1250, 0.1250), 0.0312, 1
|-------------------------------------------------------------
okvan= F
| Norm of the initial Lanczos vector: 0.14411325E+00
| Estimated error at iter 10: 1.00133034
| Estimated error at iter 20: 0.35179657
| Estimated error at iter 30: 0.20162412
| Estimated error at iter 40: 0.26002509
| Estimated error at iter 50: 0.33840527
| Estimated error at iter 60: 0.05548606
| Estimated error at iter 70: 0.06989578
| Estimated error at iter 80: 0.07986895
| Estimated error at iter 90: 0.04553236
| Estimated error at iter 100: 0.02278528
| Estimated error at iter 110: 0.01024549
! => CONVERGED at iter 120 with error= 0.00037415
|-------------------------------------------------------------
! k-point # 2: ( 0.1250, 0.1250, 0.3750), 0.0312, 1
|-------------------------------------------------------------
okvan= F
| Norm of the initial Lanczos vector: 0.14411310E+00
| Estimated error at iter 10: 1.00131271
| Estimated error at iter 20: 0.45017219
| Estimated error at iter 30: 0.17583616
| Estimated error at iter 40: 0.11221917
| Estimated error at iter 50: 0.15452155
| Estimated error at iter 60: 0.05433769
| Estimated error at iter 70: 0.14142516
| Estimated error at iter 80: 0.12161658
| Estimated error at iter 90: 0.08589034
| Estimated error at iter 100: 0.04456609
| Estimated error at iter 110: 0.06627406
| Estimated error at iter 120: 0.01263441
| Estimated error at iter 130: 0.02404821
| Estimated error at iter 140: 0.01970243
| Estimated error at iter 150: 0.01520797
| Estimated error at iter 160: 0.00978005
| Estimated error at iter 170: 0.00681838
| Estimated error at iter 180: 0.00511177
| Estimated error at iter 190: 0.00495657
| Estimated error at iter 200: 0.00247052
| Estimated error at iter 210: 0.00108131
| Estimated error at iter 220: 0.00110717
! => CONVERGED at iter 230 with error= 0.00057447
|-------------------------------------------------------------
! k-point # 3: ( 0.1250, 0.1250, 0.6250), 0.0312, 1
|-------------------------------------------------------------
okvan= F
| Norm of the initial Lanczos vector: 0.14411310E+00
| Estimated error at iter 10: 1.00131271
| Estimated error at iter 20: 0.45017219
| Estimated error at iter 30: 0.17583616
| Estimated error at iter 40: 0.11221917
| Estimated error at iter 50: 0.15452155
| Estimated error at iter 60: 0.05433769
| Estimated error at iter 70: 0.14142516
| Estimated error at iter 80: 0.12161658
| Estimated error at iter 90: 0.08589034
| Estimated error at iter 100: 0.04456609
| Estimated error at iter 110: 0.06627406
| Estimated error at iter 120: 0.01263441
| Estimated error at iter 130: 0.02404821
| Estimated error at iter 140: 0.01970246
| Estimated error at iter 150: 0.01521683
| Estimated error at iter 160: 0.00975981
| Estimated error at iter 170: 0.00681713
| Estimated error at iter 180: 0.00510239
| Estimated error at iter 190: 0.00490526
| Estimated error at iter 200: 0.00245831
| Estimated error at iter 210: 0.00110364
| Estimated error at iter 220: 0.00127760
! => CONVERGED at iter 230 with error= 0.00045040
|-------------------------------------------------------------
! k-point # 4: ( 0.1250, 0.1250, 0.8750), 0.0312, 1
|-------------------------------------------------------------
okvan= F
| Norm of the initial Lanczos vector: 0.14411325E+00
| Estimated error at iter 10: 1.00133034
| Estimated error at iter 20: 0.35179657
| Estimated error at iter 30: 0.20162412
| Estimated error at iter 40: 0.26002509
| Estimated error at iter 50: 0.33840527
| Estimated error at iter 60: 0.05548606
| Estimated error at iter 70: 0.06989578
| Estimated error at iter 80: 0.07986895
| Estimated error at iter 90: 0.04553236
| Estimated error at iter 100: 0.02278528
| Estimated error at iter 110: 0.01024549
! => CONVERGED at iter 120 with error= 0.00037524
|-------------------------------------------------------------
! k-point # 5: ( 0.1250, 0.3750, 0.1250), 0.0312, 1
|-------------------------------------------------------------
okvan= F
| Norm of the initial Lanczos vector: 0.14411310E+00
| Estimated error at iter 10: 1.00131271
| Estimated error at iter 20: 0.45017219
| Estimated error at iter 30: 0.17583616
| Estimated error at iter 40: 0.11221917
| Estimated error at iter 50: 0.15452155
| Estimated error at iter 60: 0.05433769
| Estimated error at iter 70: 0.14142516
| Estimated error at iter 80: 0.12161658
| Estimated error at iter 90: 0.08589034
| Estimated error at iter 100: 0.04456609
| Estimated error at iter 110: 0.06627406
| Estimated error at iter 120: 0.01263441
| Estimated error at iter 130: 0.02404821
| Estimated error at iter 140: 0.01970243
| Estimated error at iter 150: 0.01520867
| Estimated error at iter 160: 0.00973568
| Estimated error at iter 170: 0.00678171
| Estimated error at iter 180: 0.00583087
| Estimated error at iter 190: 0.00460955
| Estimated error at iter 200: 0.00272425
| Estimated error at iter 210: 0.00108854
| Estimated error at iter 220: 0.00133275
! => CONVERGED at iter 230 with error= 0.00043755
|-------------------------------------------------------------
! k-point # 6: ( 0.1250, 0.3750, 0.3750), 0.0312, 1
|-------------------------------------------------------------
okvan= F
| Norm of the initial Lanczos vector: 0.14411274E+00
| Estimated error at iter 10: 1.00129911
| Estimated error at iter 20: 0.57665966
| Estimated error at iter 30: 0.22043137
| Estimated error at iter 40: 0.28412942
| Estimated error at iter 50: 0.15545719
| Estimated error at iter 60: 0.10357794
| Estimated error at iter 70: 0.16250260
| Estimated error at iter 80: 0.05161009
| Estimated error at iter 90: 0.02904288
| Estimated error at iter 100: 0.01389425
| Estimated error at iter 110: 0.00739533
| Estimated error at iter 120: 0.01643766
| Estimated error at iter 130: 0.00467519
| Estimated error at iter 140: 0.00197677
| Estimated error at iter 150: 0.00105616
! => CONVERGED at iter 160 with error= 0.00035784
|-------------------------------------------------------------
! k-point # 7: ( 0.1250, 0.3750, 0.6250), 0.0312, 1
|-------------------------------------------------------------
okvan= F
| Norm of the initial Lanczos vector: 0.14411274E+00
| Estimated error at iter 10: 1.00129911
| Estimated error at iter 20: 0.57665966
| Estimated error at iter 30: 0.22043137
| Estimated error at iter 40: 0.28412942
| Estimated error at iter 50: 0.15545719
| Estimated error at iter 60: 0.10357794
| Estimated error at iter 70: 0.16250260
| Estimated error at iter 80: 0.05161009
| Estimated error at iter 90: 0.02904288
| Estimated error at iter 100: 0.01389425
| Estimated error at iter 110: 0.00739533
| Estimated error at iter 120: 0.01643766
| Estimated error at iter 130: 0.00467829
| Estimated error at iter 140: 0.00211588
! => CONVERGED at iter 150 with error= 0.00064995
|-------------------------------------------------------------
! k-point # 8: ( 0.1250, 0.3750, 0.8750), 0.0312, 1
|-------------------------------------------------------------
okvan= F
| Norm of the initial Lanczos vector: 0.14411310E+00
| Estimated error at iter 10: 1.00131271
| Estimated error at iter 20: 0.45017219
| Estimated error at iter 30: 0.17583616
| Estimated error at iter 40: 0.11221917
| Estimated error at iter 50: 0.15452155
| Estimated error at iter 60: 0.05433769
| Estimated error at iter 70: 0.14142516
| Estimated error at iter 80: 0.12161658
| Estimated error at iter 90: 0.08589034
| Estimated error at iter 100: 0.04456609
| Estimated error at iter 110: 0.06627406
| Estimated error at iter 120: 0.01263441
| Estimated error at iter 130: 0.02404821
| Estimated error at iter 140: 0.01970253
| Estimated error at iter 150: 0.01524344
| Estimated error at iter 160: 0.01049895
| Estimated error at iter 170: 0.00758457
| Estimated error at iter 180: 0.00499569
| Estimated error at iter 190: 0.00493598
| Estimated error at iter 200: 0.00246645
| Estimated error at iter 210: 0.00108488
| Estimated error at iter 220: 0.00131221
! => CONVERGED at iter 230 with error= 0.00042872
|-------------------------------------------------------------
! k-point # 9: ( 0.1250, 0.6250, 0.1250), 0.0312, 1
|-------------------------------------------------------------
okvan= F
| Norm of the initial Lanczos vector: 0.14411310E+00
| Estimated error at iter 10: 1.00131271
| Estimated error at iter 20: 0.45017219
| Estimated error at iter 30: 0.17583616
| Estimated error at iter 40: 0.11221917
| Estimated error at iter 50: 0.15452155
| Estimated error at iter 60: 0.05433769
| Estimated error at iter 70: 0.14142516
| Estimated error at iter 80: 0.12161658
| Estimated error at iter 90: 0.08589034
| Estimated error at iter 100: 0.04456609
| Estimated error at iter 110: 0.06627406
| Estimated error at iter 120: 0.01263441
| Estimated error at iter 130: 0.02404821
| Estimated error at iter 140: 0.01970243
| Estimated error at iter 150: 0.01520845
| Estimated error at iter 160: 0.00974959
| Estimated error at iter 170: 0.00679367
| Estimated error at iter 180: 0.00519860
| Estimated error at iter 190: 0.00486931
| Estimated error at iter 200: 0.00249072
| Estimated error at iter 210: 0.00107930
| Estimated error at iter 220: 0.00131386
! => CONVERGED at iter 230 with error= 0.00044127
|-------------------------------------------------------------
! k-point # 10: ( 0.1250, 0.6250, 0.3750), 0.0312, 1
|-------------------------------------------------------------
okvan= F
| Norm of the initial Lanczos vector: 0.14411274E+00
| Estimated error at iter 10: 1.00129911
| Estimated error at iter 20: 0.57665966
| Estimated error at iter 30: 0.22043137
| Estimated error at iter 40: 0.28412942
| Estimated error at iter 50: 0.15545719
| Estimated error at iter 60: 0.10357794
| Estimated error at iter 70: 0.16250260
| Estimated error at iter 80: 0.05161009
| Estimated error at iter 90: 0.02904288
| Estimated error at iter 100: 0.01389425
| Estimated error at iter 110: 0.00739533
| Estimated error at iter 120: 0.01643766
| Estimated error at iter 130: 0.00468633
| Estimated error at iter 140: 0.00215271
| Estimated error at iter 150: 0.00107498
! => CONVERGED at iter 160 with error= 0.00038933
|-------------------------------------------------------------
! k-point # 11: ( 0.1250, 0.6250, 0.6250), 0.0312, 1
|-------------------------------------------------------------
okvan= F
| Norm of the initial Lanczos vector: 0.14411274E+00
| Estimated error at iter 10: 1.00129911
| Estimated error at iter 20: 0.57665966
| Estimated error at iter 30: 0.22043137
| Estimated error at iter 40: 0.28412942
| Estimated error at iter 50: 0.15545719
| Estimated error at iter 60: 0.10357794
| Estimated error at iter 70: 0.16250260
| Estimated error at iter 80: 0.05161009
| Estimated error at iter 90: 0.02904288
| Estimated error at iter 100: 0.01389425
| Estimated error at iter 110: 0.00739533
| Estimated error at iter 120: 0.01643766
| Estimated error at iter 130: 0.00464641
| Estimated error at iter 140: 0.00165306
| Estimated error at iter 150: 0.00103681
! => CONVERGED at iter 160 with error= 0.00020123
|-------------------------------------------------------------
! k-point # 12: ( 0.1250, 0.6250, 0.8750), 0.0312, 1
|-------------------------------------------------------------
okvan= F
| Norm of the initial Lanczos vector: 0.14411310E+00
| Estimated error at iter 10: 1.00131271
| Estimated error at iter 20: 0.45017219
| Estimated error at iter 30: 0.17583616
| Estimated error at iter 40: 0.11221917
| Estimated error at iter 50: 0.15452155
| Estimated error at iter 60: 0.05433769
| Estimated error at iter 70: 0.14142516
| Estimated error at iter 80: 0.12161658
| Estimated error at iter 90: 0.08589034
| Estimated error at iter 100: 0.04456609
| Estimated error at iter 110: 0.06627406
| Estimated error at iter 120: 0.01263441
| Estimated error at iter 130: 0.02404821
| Estimated error at iter 140: 0.01970242
| Estimated error at iter 150: 0.01520534
| Estimated error at iter 160: 0.00964744
| Estimated error at iter 170: 0.00654774
| Estimated error at iter 180: 0.00542616
| Estimated error at iter 190: 0.00485948
| Estimated error at iter 200: 0.00247511
| Estimated error at iter 210: 0.00109804
! => CONVERGED at iter 220 with error= 0.00086382
|-------------------------------------------------------------
! k-point # 13: ( 0.1250, 0.8750, 0.1250), 0.0312, 1
|-------------------------------------------------------------
okvan= F
| Norm of the initial Lanczos vector: 0.14411325E+00
| Estimated error at iter 10: 1.00133034
| Estimated error at iter 20: 0.35179657
| Estimated error at iter 30: 0.20162412
| Estimated error at iter 40: 0.26002509
| Estimated error at iter 50: 0.33840527
| Estimated error at iter 60: 0.05548606
| Estimated error at iter 70: 0.06989578
| Estimated error at iter 80: 0.07986895
| Estimated error at iter 90: 0.04553236
| Estimated error at iter 100: 0.02278528
| Estimated error at iter 110: 0.01024549
! => CONVERGED at iter 120 with error= 0.00037676
|-------------------------------------------------------------
! k-point # 14: ( 0.1250, 0.8750, 0.3750), 0.0312, 1
|-------------------------------------------------------------
okvan= F
| Norm of the initial Lanczos vector: 0.14411310E+00
| Estimated error at iter 10: 1.00131271
| Estimated error at iter 20: 0.45017219
| Estimated error at iter 30: 0.17583616
| Estimated error at iter 40: 0.11221917
| Estimated error at iter 50: 0.15452155
| Estimated error at iter 60: 0.05433769
| Estimated error at iter 70: 0.14142516
| Estimated error at iter 80: 0.12161658
| Estimated error at iter 90: 0.08589034
| Estimated error at iter 100: 0.04456609
| Estimated error at iter 110: 0.06627406
| Estimated error at iter 120: 0.01263441
| Estimated error at iter 130: 0.02404821
| Estimated error at iter 140: 0.01970242
| Estimated error at iter 150: 0.01520453
| Estimated error at iter 160: 0.00893639
| Estimated error at iter 170: 0.00583273
| Estimated error at iter 180: 0.00563218
| Estimated error at iter 190: 0.00491953
| Estimated error at iter 200: 0.00246518
| Estimated error at iter 210: 0.00108723
| Estimated error at iter 220: 0.00133155
! => CONVERGED at iter 230 with error= 0.00043902
|-------------------------------------------------------------
! k-point # 15: ( 0.1250, 0.8750, 0.6250), 0.0312, 1
|-------------------------------------------------------------
okvan= F
| Norm of the initial Lanczos vector: 0.14411310E+00
| Estimated error at iter 10: 1.00131271
| Estimated error at iter 20: 0.45017219
| Estimated error at iter 30: 0.17583616
| Estimated error at iter 40: 0.11221917
| Estimated error at iter 50: 0.15452155
| Estimated error at iter 60: 0.05433769
| Estimated error at iter 70: 0.14142516
| Estimated error at iter 80: 0.12161658
| Estimated error at iter 90: 0.08589034
| Estimated error at iter 100: 0.04456609
| Estimated error at iter 110: 0.06627406
| Estimated error at iter 120: 0.01263441
| Estimated error at iter 130: 0.02404821
| Estimated error at iter 140: 0.01970248
| Estimated error at iter 150: 0.01522608
| Estimated error at iter 160: 0.01012088
| Estimated error at iter 170: 0.00719733
| Estimated error at iter 180: 0.00502315
| Estimated error at iter 190: 0.00496420
| Estimated error at iter 200: 0.00244073
| Estimated error at iter 210: 0.00110897
| Estimated error at iter 220: 0.00122345
! => CONVERGED at iter 230 with error= 0.00049703
|-------------------------------------------------------------
! k-point # 16: ( 0.1250, 0.8750, 0.8750), 0.0312, 1
|-------------------------------------------------------------
okvan= F
| Norm of the initial Lanczos vector: 0.14411325E+00
| Estimated error at iter 10: 1.00133034
| Estimated error at iter 20: 0.35179657
| Estimated error at iter 30: 0.20162412
| Estimated error at iter 40: 0.26002509
| Estimated error at iter 50: 0.33840527
| Estimated error at iter 60: 0.05548606
| Estimated error at iter 70: 0.06989578
| Estimated error at iter 80: 0.07986895
| Estimated error at iter 90: 0.04553236
| Estimated error at iter 100: 0.02278528
| Estimated error at iter 110: 0.01024549
! => CONVERGED at iter 120 with error= 0.00037420
|-------------------------------------------------------------
! k-point # 17: ( 0.3750, 0.1250, 0.1250), 0.0312, 1
|-------------------------------------------------------------
okvan= F
| Norm of the initial Lanczos vector: 0.14411276E+00
| Estimated error at iter 10: 1.00126765
| Estimated error at iter 20: 0.41081254
| Estimated error at iter 30: 0.18035872
| Estimated error at iter 40: 0.25437638
| Estimated error at iter 50: 0.17273643
| Estimated error at iter 60: 0.24986831
| Estimated error at iter 70: 0.11137262
| Estimated error at iter 80: 0.04749100
| Estimated error at iter 90: 0.06595277
| Estimated error at iter 100: 0.04581439
| Estimated error at iter 110: 0.01571790
| Estimated error at iter 120: 0.02792685
| Estimated error at iter 130: 0.01657765
| Estimated error at iter 140: 0.00669972
| Estimated error at iter 150: 0.00365299
| Estimated error at iter 160: 0.00303045
! => CONVERGED at iter 170 with error= 0.00006727
|-------------------------------------------------------------
! k-point # 18: ( 0.3750, 0.1250, 0.3750), 0.0312, 1
|-------------------------------------------------------------
okvan= F
| Norm of the initial Lanczos vector: 0.14411238E+00
| Estimated error at iter 10: 1.00126686
| Estimated error at iter 20: 0.32783259
| Estimated error at iter 30: 0.36124054
| Estimated error at iter 40: 0.14545661
| Estimated error at iter 50: 0.15207715
| Estimated error at iter 60: 0.13623764
| Estimated error at iter 70: 0.04831103
| Estimated error at iter 80: 0.09456075
| Estimated error at iter 90: 0.11288993
| Estimated error at iter 100: 0.05042268
| Estimated error at iter 110: 0.02291275
| Estimated error at iter 120: 0.02519233
| Estimated error at iter 130: 0.00973800
| Estimated error at iter 140: 0.01263868
| Estimated error at iter 150: 0.00525470
| Estimated error at iter 160: 0.00715796
| Estimated error at iter 170: 0.00277528
| Estimated error at iter 180: 0.00274432
| Estimated error at iter 190: 0.00258914
! => CONVERGED at iter 200 with error= 0.00033215
|-------------------------------------------------------------
! k-point # 19: ( 0.3750, 0.1250, 0.6250), 0.0312, 1
|-------------------------------------------------------------
okvan= F
| Norm of the initial Lanczos vector: 0.14411238E+00
| Estimated error at iter 10: 1.00126686
| Estimated error at iter 20: 0.32783259
| Estimated error at iter 30: 0.36124054
| Estimated error at iter 40: 0.14545661
| Estimated error at iter 50: 0.15207715
| Estimated error at iter 60: 0.13623764
| Estimated error at iter 70: 0.04831103
| Estimated error at iter 80: 0.09456075
| Estimated error at iter 90: 0.11288993
| Estimated error at iter 100: 0.05042268
| Estimated error at iter 110: 0.02291275
| Estimated error at iter 120: 0.02519233
| Estimated error at iter 130: 0.00973800
| Estimated error at iter 140: 0.01263867
| Estimated error at iter 150: 0.00525461
| Estimated error at iter 160: 0.00713204
| Estimated error at iter 170: 0.00281926
| Estimated error at iter 180: 0.00291293
| Estimated error at iter 190: 0.00259105
! => CONVERGED at iter 200 with error= 0.00026873
|-------------------------------------------------------------
! k-point # 20: ( 0.3750, 0.1250, 0.8750), 0.0312, 1
|-------------------------------------------------------------
okvan= F
| Norm of the initial Lanczos vector: 0.14411276E+00
| Estimated error at iter 10: 1.00126765
| Estimated error at iter 20: 0.41081254
| Estimated error at iter 30: 0.18035872
| Estimated error at iter 40: 0.25437638
| Estimated error at iter 50: 0.17273643
| Estimated error at iter 60: 0.24986831
| Estimated error at iter 70: 0.11137262
| Estimated error at iter 80: 0.04749100
| Estimated error at iter 90: 0.06595277
| Estimated error at iter 100: 0.04581439
| Estimated error at iter 110: 0.01571790
| Estimated error at iter 120: 0.02792688
| Estimated error at iter 130: 0.01676271
| Estimated error at iter 140: 0.00740582
| Estimated error at iter 150: 0.00365978
| Estimated error at iter 160: 0.00300534
! => CONVERGED at iter 170 with error= 0.00008271
|-------------------------------------------------------------
! k-point # 21: ( 0.3750, 0.3750, 0.1250), 0.0312, 1
|-------------------------------------------------------------
okvan= F
| Norm of the initial Lanczos vector: 0.14411238E+00
| Estimated error at iter 10: 1.00126686
| Estimated error at iter 20: 0.32783259
| Estimated error at iter 30: 0.36124054
| Estimated error at iter 40: 0.14545661
| Estimated error at iter 50: 0.15207715
| Estimated error at iter 60: 0.13623764
| Estimated error at iter 70: 0.04831103
| Estimated error at iter 80: 0.09456075
| Estimated error at iter 90: 0.11288993
| Estimated error at iter 100: 0.05042268
| Estimated error at iter 110: 0.02291275
| Estimated error at iter 120: 0.02519233
| Estimated error at iter 130: 0.00973800
| Estimated error at iter 140: 0.01263868
| Estimated error at iter 150: 0.00525517
| Estimated error at iter 160: 0.00737563
| Estimated error at iter 170: 0.00278023
| Estimated error at iter 180: 0.00226007
| Estimated error at iter 190: 0.00259370
! => CONVERGED at iter 200 with error= 0.00025115
|-------------------------------------------------------------
! k-point # 22: ( 0.3750, 0.3750, 0.3750), 0.0312, 1
|-------------------------------------------------------------
okvan= F
| Norm of the initial Lanczos vector: 0.14411279E+00
| Estimated error at iter 10: 1.00127694
| Estimated error at iter 20: 0.47157252
| Estimated error at iter 30: 0.36895267
| Estimated error at iter 40: 0.20762608
| Estimated error at iter 50: 0.03239795
| Estimated error at iter 60: 0.10625964
| Estimated error at iter 70: 0.08659383
| Estimated error at iter 80: 0.03003505
| Estimated error at iter 90: 0.04279739
| Estimated error at iter 100: 0.00982961
| Estimated error at iter 110: 0.00858121
| Estimated error at iter 120: 0.00127602
| Estimated error at iter 130: 0.00149084
! => CONVERGED at iter 140 with error= 0.00070581
|-------------------------------------------------------------
! k-point # 23: ( 0.3750, 0.3750, 0.6250), 0.0312, 1
|-------------------------------------------------------------
okvan= F
| Norm of the initial Lanczos vector: 0.14411279E+00
| Estimated error at iter 10: 1.00127694
| Estimated error at iter 20: 0.47157252
| Estimated error at iter 30: 0.36895267
| Estimated error at iter 40: 0.20762608
| Estimated error at iter 50: 0.03239795
| Estimated error at iter 60: 0.10625964
| Estimated error at iter 70: 0.08659383
| Estimated error at iter 80: 0.03003505
| Estimated error at iter 90: 0.04279739
| Estimated error at iter 100: 0.00982961
| Estimated error at iter 110: 0.00858121
| Estimated error at iter 120: 0.00127602
| Estimated error at iter 130: 0.00149118
! => CONVERGED at iter 140 with error= 0.00070779
|-------------------------------------------------------------
! k-point # 24: ( 0.3750, 0.3750, 0.8750), 0.0312, 1
|-------------------------------------------------------------
okvan= F
| Norm of the initial Lanczos vector: 0.14411238E+00
| Estimated error at iter 10: 1.00126686
| Estimated error at iter 20: 0.32783259
| Estimated error at iter 30: 0.36124054
| Estimated error at iter 40: 0.14545661
| Estimated error at iter 50: 0.15207715
| Estimated error at iter 60: 0.13623764
| Estimated error at iter 70: 0.04831103
| Estimated error at iter 80: 0.09456075
| Estimated error at iter 90: 0.11288993
| Estimated error at iter 100: 0.05042268
| Estimated error at iter 110: 0.02291275
| Estimated error at iter 120: 0.02519233
| Estimated error at iter 130: 0.00973800
| Estimated error at iter 140: 0.01263867
| Estimated error at iter 150: 0.00525459
| Estimated error at iter 160: 0.00712510
| Estimated error at iter 170: 0.00281832
| Estimated error at iter 180: 0.00294493
| Estimated error at iter 190: 0.00273804
! => CONVERGED at iter 200 with error= 0.00051491
|-------------------------------------------------------------
! k-point # 25: ( 0.3750, 0.6250, 0.1250), 0.0312, 1
|-------------------------------------------------------------
okvan= F
| Norm of the initial Lanczos vector: 0.14411238E+00
| Estimated error at iter 10: 1.00126686
| Estimated error at iter 20: 0.32783259
| Estimated error at iter 30: 0.36124054
| Estimated error at iter 40: 0.14545661
| Estimated error at iter 50: 0.15207715
| Estimated error at iter 60: 0.13623764
| Estimated error at iter 70: 0.04831103
| Estimated error at iter 80: 0.09456075
| Estimated error at iter 90: 0.11288993
| Estimated error at iter 100: 0.05042268
| Estimated error at iter 110: 0.02291275
| Estimated error at iter 120: 0.02519233
| Estimated error at iter 130: 0.00973800
| Estimated error at iter 140: 0.01263869
| Estimated error at iter 150: 0.00525556
| Estimated error at iter 160: 0.00754002
| Estimated error at iter 170: 0.00285193
| Estimated error at iter 180: 0.00210685
| Estimated error at iter 190: 0.00258340
! => CONVERGED at iter 200 with error= 0.00024996
|-------------------------------------------------------------
! k-point # 26: ( 0.3750, 0.6250, 0.3750), 0.0312, 1
|-------------------------------------------------------------
okvan= F
| Norm of the initial Lanczos vector: 0.14411279E+00
| Estimated error at iter 10: 1.00127694
| Estimated error at iter 20: 0.47157252
| Estimated error at iter 30: 0.36895267
| Estimated error at iter 40: 0.20762608
| Estimated error at iter 50: 0.03239795
| Estimated error at iter 60: 0.10625964
| Estimated error at iter 70: 0.08659383
| Estimated error at iter 80: 0.03003505
| Estimated error at iter 90: 0.04279739
| Estimated error at iter 100: 0.00982961
| Estimated error at iter 110: 0.00858121
| Estimated error at iter 120: 0.00127602
| Estimated error at iter 130: 0.00149205
! => CONVERGED at iter 140 with error= 0.00071124
|-------------------------------------------------------------
! k-point # 27: ( 0.3750, 0.6250, 0.6250), 0.0312, 1
|-------------------------------------------------------------
okvan= F
| Norm of the initial Lanczos vector: 0.14411279E+00
| Estimated error at iter 10: 1.00127694
| Estimated error at iter 20: 0.47157252
| Estimated error at iter 30: 0.36895267
| Estimated error at iter 40: 0.20762608
| Estimated error at iter 50: 0.03239795
| Estimated error at iter 60: 0.10625964
| Estimated error at iter 70: 0.08659383
| Estimated error at iter 80: 0.03003505
| Estimated error at iter 90: 0.04279739
| Estimated error at iter 100: 0.00982961
| Estimated error at iter 110: 0.00858121
| Estimated error at iter 120: 0.00127602
| Estimated error at iter 130: 0.00149004
! => CONVERGED at iter 140 with error= 0.00070393
|-------------------------------------------------------------
! k-point # 28: ( 0.3750, 0.6250, 0.8750), 0.0312, 1
|-------------------------------------------------------------
okvan= F
| Norm of the initial Lanczos vector: 0.14411238E+00
| Estimated error at iter 10: 1.00126686
| Estimated error at iter 20: 0.32783259
| Estimated error at iter 30: 0.36124054
| Estimated error at iter 40: 0.14545661
| Estimated error at iter 50: 0.15207715
| Estimated error at iter 60: 0.13623764
| Estimated error at iter 70: 0.04831103
| Estimated error at iter 80: 0.09456075
| Estimated error at iter 90: 0.11288993
| Estimated error at iter 100: 0.05042268
| Estimated error at iter 110: 0.02291275
| Estimated error at iter 120: 0.02519233
| Estimated error at iter 130: 0.00973800
| Estimated error at iter 140: 0.01263868
| Estimated error at iter 150: 0.00525487
| Estimated error at iter 160: 0.00723005
| Estimated error at iter 170: 0.00273830
| Estimated error at iter 180: 0.00249589
| Estimated error at iter 190: 0.00259349
! => CONVERGED at iter 200 with error= 0.00018864
|-------------------------------------------------------------
! k-point # 29: ( 0.3750, 0.8750, 0.1250), 0.0312, 1
|-------------------------------------------------------------
okvan= F
| Norm of the initial Lanczos vector: 0.14411276E+00
| Estimated error at iter 10: 1.00126765
| Estimated error at iter 20: 0.41081254
| Estimated error at iter 30: 0.18035872
| Estimated error at iter 40: 0.25437638
| Estimated error at iter 50: 0.17273643
| Estimated error at iter 60: 0.24986831
| Estimated error at iter 70: 0.11137262
| Estimated error at iter 80: 0.04749100
| Estimated error at iter 90: 0.06595277
| Estimated error at iter 100: 0.04581439
| Estimated error at iter 110: 0.01571790
| Estimated error at iter 120: 0.02792690
| Estimated error at iter 130: 0.01654247
| Estimated error at iter 140: 0.00789164
| Estimated error at iter 150: 0.00383535
| Estimated error at iter 160: 0.00303038
! => CONVERGED at iter 170 with error= 0.00006981
|-------------------------------------------------------------
! k-point # 30: ( 0.3750, 0.8750, 0.3750), 0.0312, 1
|-------------------------------------------------------------
okvan= F
| Norm of the initial Lanczos vector: 0.14411238E+00
| Estimated error at iter 10: 1.00126686
| Estimated error at iter 20: 0.32783259
| Estimated error at iter 30: 0.36124054
| Estimated error at iter 40: 0.14545661
| Estimated error at iter 50: 0.15207715
| Estimated error at iter 60: 0.13623764
| Estimated error at iter 70: 0.04831103
| Estimated error at iter 80: 0.09456075
| Estimated error at iter 90: 0.11288993
| Estimated error at iter 100: 0.05042268
| Estimated error at iter 110: 0.02291275
| Estimated error at iter 120: 0.02519233
| Estimated error at iter 130: 0.00973800
| Estimated error at iter 140: 0.01263868
| Estimated error at iter 150: 0.00525533
| Estimated error at iter 160: 0.00744621
| Estimated error at iter 170: 0.00281104
| Estimated error at iter 180: 0.00217379
| Estimated error at iter 190: 0.00260450
! => CONVERGED at iter 200 with error= 0.00021845
|-------------------------------------------------------------
! k-point # 31: ( 0.3750, 0.8750, 0.6250), 0.0312, 1
|-------------------------------------------------------------
okvan= F
| Norm of the initial Lanczos vector: 0.14411238E+00
| Estimated error at iter 10: 1.00126686
| Estimated error at iter 20: 0.32783259
| Estimated error at iter 30: 0.36124054
| Estimated error at iter 40: 0.14545661
| Estimated error at iter 50: 0.15207715
| Estimated error at iter 60: 0.13623764
| Estimated error at iter 70: 0.04831103
| Estimated error at iter 80: 0.09456075
| Estimated error at iter 90: 0.11288993
| Estimated error at iter 100: 0.05042268
| Estimated error at iter 110: 0.02291275
| Estimated error at iter 120: 0.02519233
| Estimated error at iter 130: 0.00973800
| Estimated error at iter 140: 0.01263869
| Estimated error at iter 150: 0.00525553
| Estimated error at iter 160: 0.00752858
| Estimated error at iter 170: 0.00284714
| Estimated error at iter 180: 0.00211199
| Estimated error at iter 190: 0.00256885
! => CONVERGED at iter 200 with error= 0.00014407
|-------------------------------------------------------------
! k-point # 32: ( 0.3750, 0.8750, 0.8750), 0.0312, 1
|-------------------------------------------------------------
okvan= F
| Norm of the initial Lanczos vector: 0.14411276E+00
| Estimated error at iter 10: 1.00126765
| Estimated error at iter 20: 0.41081254
| Estimated error at iter 30: 0.18035872
| Estimated error at iter 40: 0.25437638
| Estimated error at iter 50: 0.17273643
| Estimated error at iter 60: 0.24986831
| Estimated error at iter 70: 0.11137262
| Estimated error at iter 80: 0.04749100
| Estimated error at iter 90: 0.06595277
| Estimated error at iter 100: 0.04581439
| Estimated error at iter 110: 0.01571790
| Estimated error at iter 120: 0.02792690
| Estimated error at iter 130: 0.01651741
| Estimated error at iter 140: 0.00803548
| Estimated error at iter 150: 0.00399467
| Estimated error at iter 160: 0.00301010
! => CONVERGED at iter 170 with error= 0.00007630
|-------------------------------------------------------------
! k-point # 33: ( 0.6250, 0.1250, 0.1250), 0.0312, 1
|-------------------------------------------------------------
okvan= F
| Norm of the initial Lanczos vector: 0.14411276E+00
| Estimated error at iter 10: 1.00126765
| Estimated error at iter 20: 0.41081254
| Estimated error at iter 30: 0.18035872
| Estimated error at iter 40: 0.25437638
| Estimated error at iter 50: 0.17273643
| Estimated error at iter 60: 0.24986831
| Estimated error at iter 70: 0.11137262
| Estimated error at iter 80: 0.04749100
| Estimated error at iter 90: 0.06595277
| Estimated error at iter 100: 0.04581439
| Estimated error at iter 110: 0.01571790
| Estimated error at iter 120: 0.02792688
| Estimated error at iter 130: 0.01676604
| Estimated error at iter 140: 0.00755073
| Estimated error at iter 150: 0.00387498
| Estimated error at iter 160: 0.00301399
! => CONVERGED at iter 170 with error= 0.00007826
|-------------------------------------------------------------
! k-point # 34: ( 0.6250, 0.1250, 0.3750), 0.0312, 1
|-------------------------------------------------------------
okvan= F
| Norm of the initial Lanczos vector: 0.14411238E+00
| Estimated error at iter 10: 1.00126686
| Estimated error at iter 20: 0.32783259
| Estimated error at iter 30: 0.36124054
| Estimated error at iter 40: 0.14545661
| Estimated error at iter 50: 0.15207715
| Estimated error at iter 60: 0.13623764
| Estimated error at iter 70: 0.04831103
| Estimated error at iter 80: 0.09456075
| Estimated error at iter 90: 0.11288993
| Estimated error at iter 100: 0.05042268
| Estimated error at iter 110: 0.02291275
| Estimated error at iter 120: 0.02519233
| Estimated error at iter 130: 0.00973800
| Estimated error at iter 140: 0.01263867
| Estimated error at iter 150: 0.00525458
| Estimated error at iter 160: 0.00712343
| Estimated error at iter 170: 0.00281132
| Estimated error at iter 180: 0.00295706
| Estimated error at iter 190: 0.00258319
! => CONVERGED at iter 200 with error= 0.00013739
|-------------------------------------------------------------
! k-point # 35: ( 0.6250, 0.1250, 0.6250), 0.0312, 1
|-------------------------------------------------------------
okvan= F
| Norm of the initial Lanczos vector: 0.14411238E+00
| Estimated error at iter 10: 1.00126686
| Estimated error at iter 20: 0.32783259
| Estimated error at iter 30: 0.36124054
| Estimated error at iter 40: 0.14545661
| Estimated error at iter 50: 0.15207715
| Estimated error at iter 60: 0.13623764
| Estimated error at iter 70: 0.04831103
| Estimated error at iter 80: 0.09456075
| Estimated error at iter 90: 0.11288993
| Estimated error at iter 100: 0.05042268
| Estimated error at iter 110: 0.02291275
| Estimated error at iter 120: 0.02519233
| Estimated error at iter 130: 0.00973800
| Estimated error at iter 140: 0.01263869
| Estimated error at iter 150: 0.00525591
| Estimated error at iter 160: 0.00766145
| Estimated error at iter 170: 0.00289648
| Estimated error at iter 180: 0.00203239
| Estimated error at iter 190: 0.00257927
! => CONVERGED at iter 200 with error= 0.00029221
|-------------------------------------------------------------
! k-point # 36: ( 0.6250, 0.1250, 0.8750), 0.0312, 1
|-------------------------------------------------------------
okvan= F
| Norm of the initial Lanczos vector: 0.14411276E+00
| Estimated error at iter 10: 1.00126765
| Estimated error at iter 20: 0.41081254
| Estimated error at iter 30: 0.18035872
| Estimated error at iter 40: 0.25437638
| Estimated error at iter 50: 0.17273643
| Estimated error at iter 60: 0.24986831
| Estimated error at iter 70: 0.11137262
| Estimated error at iter 80: 0.04749100
| Estimated error at iter 90: 0.06595277
| Estimated error at iter 100: 0.04581439
| Estimated error at iter 110: 0.01571790
| Estimated error at iter 120: 0.02792683
| Estimated error at iter 130: 0.01631548
| Estimated error at iter 140: 0.00586219
| Estimated error at iter 150: 0.00337093
| Estimated error at iter 160: 0.00297154
! => CONVERGED at iter 170 with error= 0.00007632
|-------------------------------------------------------------
! k-point # 37: ( 0.6250, 0.3750, 0.1250), 0.0312, 1
|-------------------------------------------------------------
okvan= F
| Norm of the initial Lanczos vector: 0.14411238E+00
| Estimated error at iter 10: 1.00126686
| Estimated error at iter 20: 0.32783259
| Estimated error at iter 30: 0.36124054
| Estimated error at iter 40: 0.14545661
| Estimated error at iter 50: 0.15207715
| Estimated error at iter 60: 0.13623764
| Estimated error at iter 70: 0.04831103
| Estimated error at iter 80: 0.09456075
| Estimated error at iter 90: 0.11288993
| Estimated error at iter 100: 0.05042268
| Estimated error at iter 110: 0.02291275
| Estimated error at iter 120: 0.02519233
| Estimated error at iter 130: 0.00973800
| Estimated error at iter 140: 0.01263868
| Estimated error at iter 150: 0.00525510
| Estimated error at iter 160: 0.00734394
| Estimated error at iter 170: 0.00276757
| Estimated error at iter 180: 0.00228455
| Estimated error at iter 190: 0.00257882
! => CONVERGED at iter 200 with error= 0.00018540
|-------------------------------------------------------------
! k-point # 38: ( 0.6250, 0.3750, 0.3750), 0.0312, 1
|-------------------------------------------------------------
okvan= F
| Norm of the initial Lanczos vector: 0.14411279E+00
| Estimated error at iter 10: 1.00127694
| Estimated error at iter 20: 0.47157252
| Estimated error at iter 30: 0.36895267
| Estimated error at iter 40: 0.20762608
| Estimated error at iter 50: 0.03239795
| Estimated error at iter 60: 0.10625964
| Estimated error at iter 70: 0.08659383
| Estimated error at iter 80: 0.03003505
| Estimated error at iter 90: 0.04279739
| Estimated error at iter 100: 0.00982961
| Estimated error at iter 110: 0.00858121
| Estimated error at iter 120: 0.00127602
| Estimated error at iter 130: 0.00148942
! => CONVERGED at iter 140 with error= 0.00072482
|-------------------------------------------------------------
! k-point # 39: ( 0.6250, 0.3750, 0.6250), 0.0312, 1
|-------------------------------------------------------------
okvan= F
| Norm of the initial Lanczos vector: 0.14411279E+00
| Estimated error at iter 10: 1.00127694
| Estimated error at iter 20: 0.47157252
| Estimated error at iter 30: 0.36895267
| Estimated error at iter 40: 0.20762608
| Estimated error at iter 50: 0.03239795
| Estimated error at iter 60: 0.10625964
| Estimated error at iter 70: 0.08659383
| Estimated error at iter 80: 0.03003505
| Estimated error at iter 90: 0.04279739
| Estimated error at iter 100: 0.00982961
| Estimated error at iter 110: 0.00858121
| Estimated error at iter 120: 0.00127602
| Estimated error at iter 130: 0.00148998
! => CONVERGED at iter 140 with error= 0.00070471
|-------------------------------------------------------------
! k-point # 40: ( 0.6250, 0.3750, 0.8750), 0.0312, 1
|-------------------------------------------------------------
okvan= F
| Norm of the initial Lanczos vector: 0.14411238E+00
| Estimated error at iter 10: 1.00126686
| Estimated error at iter 20: 0.32783259
| Estimated error at iter 30: 0.36124054
| Estimated error at iter 40: 0.14545661
| Estimated error at iter 50: 0.15207715
| Estimated error at iter 60: 0.13623764
| Estimated error at iter 70: 0.04831103
| Estimated error at iter 80: 0.09456075
| Estimated error at iter 90: 0.11288993
| Estimated error at iter 100: 0.05042268
| Estimated error at iter 110: 0.02291275
| Estimated error at iter 120: 0.02519233
| Estimated error at iter 130: 0.00973800
| Estimated error at iter 140: 0.01263868
| Estimated error at iter 150: 0.00525489
| Estimated error at iter 160: 0.00723998
| Estimated error at iter 170: 0.00273923
| Estimated error at iter 180: 0.00246257
| Estimated error at iter 190: 0.00257390
! => CONVERGED at iter 200 with error= 0.00035668
|-------------------------------------------------------------
! k-point # 41: ( 0.6250, 0.6250, 0.1250), 0.0312, 1
|-------------------------------------------------------------
okvan= F
| Norm of the initial Lanczos vector: 0.14411238E+00
| Estimated error at iter 10: 1.00126686
| Estimated error at iter 20: 0.32783259
| Estimated error at iter 30: 0.36124054
| Estimated error at iter 40: 0.14545661
| Estimated error at iter 50: 0.15207715
| Estimated error at iter 60: 0.13623764
| Estimated error at iter 70: 0.04831103
| Estimated error at iter 80: 0.09456075
| Estimated error at iter 90: 0.11288993
| Estimated error at iter 100: 0.05042268
| Estimated error at iter 110: 0.02291275
| Estimated error at iter 120: 0.02519233
| Estimated error at iter 130: 0.00973800
| Estimated error at iter 140: 0.01263867
| Estimated error at iter 150: 0.00525463
| Estimated error at iter 160: 0.00713776
| Estimated error at iter 170: 0.00280955
| Estimated error at iter 180: 0.00287229
| Estimated error at iter 190: 0.00259286
! => CONVERGED at iter 200 with error= 0.00005002
|-------------------------------------------------------------
! k-point # 42: ( 0.6250, 0.6250, 0.3750), 0.0312, 1
|-------------------------------------------------------------
okvan= F
| Norm of the initial Lanczos vector: 0.14411279E+00
| Estimated error at iter 10: 1.00127694
| Estimated error at iter 20: 0.47157252
| Estimated error at iter 30: 0.36895267
| Estimated error at iter 40: 0.20762608
| Estimated error at iter 50: 0.03239795
| Estimated error at iter 60: 0.10625964
| Estimated error at iter 70: 0.08659383
| Estimated error at iter 80: 0.03003505
| Estimated error at iter 90: 0.04279739
| Estimated error at iter 100: 0.00982961
| Estimated error at iter 110: 0.00858121
| Estimated error at iter 120: 0.00127602
| Estimated error at iter 130: 0.00148959
! => CONVERGED at iter 140 with error= 0.00072475
|-------------------------------------------------------------
! k-point # 43: ( 0.6250, 0.6250, 0.6250), 0.0312, 1
|-------------------------------------------------------------
okvan= F
| Norm of the initial Lanczos vector: 0.14411279E+00
| Estimated error at iter 10: 1.00127694
| Estimated error at iter 20: 0.47157252
| Estimated error at iter 30: 0.36895267
| Estimated error at iter 40: 0.20762608
| Estimated error at iter 50: 0.03239795
| Estimated error at iter 60: 0.10625964
| Estimated error at iter 70: 0.08659383
| Estimated error at iter 80: 0.03003505
| Estimated error at iter 90: 0.04279739
| Estimated error at iter 100: 0.00982961
| Estimated error at iter 110: 0.00858121
| Estimated error at iter 120: 0.00127602
| Estimated error at iter 130: 0.00148941
! => CONVERGED at iter 140 with error= 0.00072169
|-------------------------------------------------------------
! k-point # 44: ( 0.6250, 0.6250, 0.8750), 0.0312, 1
|-------------------------------------------------------------
okvan= F
| Norm of the initial Lanczos vector: 0.14411238E+00
| Estimated error at iter 10: 1.00126686
| Estimated error at iter 20: 0.32783259
| Estimated error at iter 30: 0.36124054
| Estimated error at iter 40: 0.14545661
| Estimated error at iter 50: 0.15207715
| Estimated error at iter 60: 0.13623764
| Estimated error at iter 70: 0.04831103
| Estimated error at iter 80: 0.09456075
| Estimated error at iter 90: 0.11288993
| Estimated error at iter 100: 0.05042268
| Estimated error at iter 110: 0.02291275
| Estimated error at iter 120: 0.02519233
| Estimated error at iter 130: 0.00973800
| Estimated error at iter 140: 0.01263868
| Estimated error at iter 150: 0.00525476
| Estimated error at iter 160: 0.00718187
| Estimated error at iter 170: 0.00275089
| Estimated error at iter 180: 0.00263590
| Estimated error at iter 190: 0.00258319
! => CONVERGED at iter 200 with error= 0.00006896
|-------------------------------------------------------------
! k-point # 45: ( 0.6250, 0.8750, 0.1250), 0.0312, 1
|-------------------------------------------------------------
okvan= F
| Norm of the initial Lanczos vector: 0.14411276E+00
| Estimated error at iter 10: 1.00126765
| Estimated error at iter 20: 0.41081254
| Estimated error at iter 30: 0.18035872
| Estimated error at iter 40: 0.25437638
| Estimated error at iter 50: 0.17273643
| Estimated error at iter 60: 0.24986831
| Estimated error at iter 70: 0.11137262
| Estimated error at iter 80: 0.04749100
| Estimated error at iter 90: 0.06595277
| Estimated error at iter 100: 0.04581439
| Estimated error at iter 110: 0.01571790
| Estimated error at iter 120: 0.02792689
| Estimated error at iter 130: 0.01664016
| Estimated error at iter 140: 0.00782708
| Estimated error at iter 150: 0.00384419
| Estimated error at iter 160: 0.00302606
! => CONVERGED at iter 170 with error= 0.00007725
|-------------------------------------------------------------
! k-point # 46: ( 0.6250, 0.8750, 0.3750), 0.0312, 1
|-------------------------------------------------------------
okvan= F
| Norm of the initial Lanczos vector: 0.14411238E+00
| Estimated error at iter 10: 1.00126686
| Estimated error at iter 20: 0.32783259
| Estimated error at iter 30: 0.36124054
| Estimated error at iter 40: 0.14545661
| Estimated error at iter 50: 0.15207715
| Estimated error at iter 60: 0.13623764
| Estimated error at iter 70: 0.04831103
| Estimated error at iter 80: 0.09456075
| Estimated error at iter 90: 0.11288993
| Estimated error at iter 100: 0.05042268
| Estimated error at iter 110: 0.02291275
| Estimated error at iter 120: 0.02519233
| Estimated error at iter 130: 0.00973800
| Estimated error at iter 140: 0.01263867
| Estimated error at iter 150: 0.00525466
| Estimated error at iter 160: 0.00714727
| Estimated error at iter 170: 0.00279203
| Estimated error at iter 180: 0.00280121
| Estimated error at iter 190: 0.00257699
! => CONVERGED at iter 200 with error= 0.00018289
|-------------------------------------------------------------
! k-point # 47: ( 0.6250, 0.8750, 0.6250), 0.0312, 1
|-------------------------------------------------------------
okvan= F
| Norm of the initial Lanczos vector: 0.14411238E+00
| Estimated error at iter 10: 1.00126686
| Estimated error at iter 20: 0.32783259
| Estimated error at iter 30: 0.36124054
| Estimated error at iter 40: 0.14545661
| Estimated error at iter 50: 0.15207715
| Estimated error at iter 60: 0.13623764
| Estimated error at iter 70: 0.04831103
| Estimated error at iter 80: 0.09456075
| Estimated error at iter 90: 0.11288993
| Estimated error at iter 100: 0.05042268
| Estimated error at iter 110: 0.02291275
| Estimated error at iter 120: 0.02519233
| Estimated error at iter 130: 0.00973800
| Estimated error at iter 140: 0.01263868
| Estimated error at iter 150: 0.00525516
| Estimated error at iter 160: 0.00737077
| Estimated error at iter 170: 0.00277820
| Estimated error at iter 180: 0.00225120
| Estimated error at iter 190: 0.00259112
! => CONVERGED at iter 200 with error= 0.00041949
|-------------------------------------------------------------
! k-point # 48: ( 0.6250, 0.8750, 0.8750), 0.0312, 1
|-------------------------------------------------------------
okvan= F
| Norm of the initial Lanczos vector: 0.14411276E+00
| Estimated error at iter 10: 1.00126765
| Estimated error at iter 20: 0.41081254
| Estimated error at iter 30: 0.18035872
| Estimated error at iter 40: 0.25437638
| Estimated error at iter 50: 0.17273643
| Estimated error at iter 60: 0.24986831
| Estimated error at iter 70: 0.11137262
| Estimated error at iter 80: 0.04749100
| Estimated error at iter 90: 0.06595277
| Estimated error at iter 100: 0.04581439
| Estimated error at iter 110: 0.01571790
| Estimated error at iter 120: 0.02792685
| Estimated error at iter 130: 0.01661371
| Estimated error at iter 140: 0.00649148
| Estimated error at iter 150: 0.00342996
| Estimated error at iter 160: 0.00296791
! => CONVERGED at iter 170 with error= 0.00008668
|-------------------------------------------------------------
! k-point # 49: ( 0.8750, 0.1250, 0.1250), 0.0312, 1
|-------------------------------------------------------------
okvan= F
| Norm of the initial Lanczos vector: 0.14411325E+00
| Estimated error at iter 10: 1.00133034
| Estimated error at iter 20: 0.35179657
| Estimated error at iter 30: 0.20162412
| Estimated error at iter 40: 0.26002509
| Estimated error at iter 50: 0.33840527
| Estimated error at iter 60: 0.05548606
| Estimated error at iter 70: 0.06989578
| Estimated error at iter 80: 0.07986895
| Estimated error at iter 90: 0.04553236
| Estimated error at iter 100: 0.02278528
| Estimated error at iter 110: 0.01024549
! => CONVERGED at iter 120 with error= 0.00037458
|-------------------------------------------------------------
! k-point # 50: ( 0.8750, 0.1250, 0.3750), 0.0312, 1
|-------------------------------------------------------------
okvan= F
| Norm of the initial Lanczos vector: 0.14411310E+00
| Estimated error at iter 10: 1.00131271
| Estimated error at iter 20: 0.45017219
| Estimated error at iter 30: 0.17583616
| Estimated error at iter 40: 0.11221917
| Estimated error at iter 50: 0.15452155
| Estimated error at iter 60: 0.05433769
| Estimated error at iter 70: 0.14142516
| Estimated error at iter 80: 0.12161658
| Estimated error at iter 90: 0.08589034
| Estimated error at iter 100: 0.04456609
| Estimated error at iter 110: 0.06627406
| Estimated error at iter 120: 0.01263441
| Estimated error at iter 130: 0.02404821
| Estimated error at iter 140: 0.01970245
| Estimated error at iter 150: 0.01521263
| Estimated error at iter 160: 0.00963844
| Estimated error at iter 170: 0.00669967
| Estimated error at iter 180: 0.00500841
| Estimated error at iter 190: 0.00430916
| Estimated error at iter 200: 0.00285630
| Estimated error at iter 210: 0.00109911
| Estimated error at iter 220: 0.00101713
! => CONVERGED at iter 230 with error= 0.00066001
|-------------------------------------------------------------
! k-point # 51: ( 0.8750, 0.1250, 0.6250), 0.0312, 1
|-------------------------------------------------------------
okvan= F
| Norm of the initial Lanczos vector: 0.14411310E+00
| Estimated error at iter 10: 1.00131271
| Estimated error at iter 20: 0.45017219
| Estimated error at iter 30: 0.17583616
| Estimated error at iter 40: 0.11221917
| Estimated error at iter 50: 0.15452155
| Estimated error at iter 60: 0.05433769
| Estimated error at iter 70: 0.14142516
| Estimated error at iter 80: 0.12161658
| Estimated error at iter 90: 0.08589034
| Estimated error at iter 100: 0.04456609
| Estimated error at iter 110: 0.06627406
| Estimated error at iter 120: 0.01263441
| Estimated error at iter 130: 0.02404821
| Estimated error at iter 140: 0.01970243
| Estimated error at iter 150: 0.01520666
| Estimated error at iter 160: 0.00984111
| Estimated error at iter 170: 0.00684248
| Estimated error at iter 180: 0.00514332
| Estimated error at iter 190: 0.00480522
| Estimated error at iter 200: 0.00250529
| Estimated error at iter 210: 0.00108649
| Estimated error at iter 220: 0.00121836
! => CONVERGED at iter 230 with error= 0.00048624
|-------------------------------------------------------------
! k-point # 52: ( 0.8750, 0.1250, 0.8750), 0.0312, 1
|-------------------------------------------------------------
okvan= F
| Norm of the initial Lanczos vector: 0.14411325E+00
| Estimated error at iter 10: 1.00133034
| Estimated error at iter 20: 0.35179657
| Estimated error at iter 30: 0.20162412
| Estimated error at iter 40: 0.26002509
| Estimated error at iter 50: 0.33840527
| Estimated error at iter 60: 0.05548606
| Estimated error at iter 70: 0.06989578
| Estimated error at iter 80: 0.07986895
| Estimated error at iter 90: 0.04553236
| Estimated error at iter 100: 0.02278528
| Estimated error at iter 110: 0.01024549
! => CONVERGED at iter 120 with error= 0.00037418
|-------------------------------------------------------------
! k-point # 53: ( 0.8750, 0.3750, 0.1250), 0.0312, 1
|-------------------------------------------------------------
okvan= F
| Norm of the initial Lanczos vector: 0.14411310E+00
| Estimated error at iter 10: 1.00131271
| Estimated error at iter 20: 0.45017219
| Estimated error at iter 30: 0.17583616
| Estimated error at iter 40: 0.11221917
| Estimated error at iter 50: 0.15452155
| Estimated error at iter 60: 0.05433769
| Estimated error at iter 70: 0.14142516
| Estimated error at iter 80: 0.12161658
| Estimated error at iter 90: 0.08589034
| Estimated error at iter 100: 0.04456609
| Estimated error at iter 110: 0.06627406
| Estimated error at iter 120: 0.01263441
| Estimated error at iter 130: 0.02404821
| Estimated error at iter 140: 0.01970242
| Estimated error at iter 150: 0.01520461
| Estimated error at iter 160: 0.00905458
| Estimated error at iter 170: 0.00590774
| Estimated error at iter 180: 0.00555172
| Estimated error at iter 190: 0.00493368
| Estimated error at iter 200: 0.00246823
| Estimated error at iter 210: 0.00108447
| Estimated error at iter 220: 0.00106251
! => CONVERGED at iter 230 with error= 0.00062220
|-------------------------------------------------------------
! k-point # 54: ( 0.8750, 0.3750, 0.3750), 0.0312, 1
|-------------------------------------------------------------
okvan= F
| Norm of the initial Lanczos vector: 0.14411274E+00
| Estimated error at iter 10: 1.00129911
| Estimated error at iter 20: 0.57665966
| Estimated error at iter 30: 0.22043137
| Estimated error at iter 40: 0.28412942
| Estimated error at iter 50: 0.15545719
| Estimated error at iter 60: 0.10357794
| Estimated error at iter 70: 0.16250260
| Estimated error at iter 80: 0.05161009
| Estimated error at iter 90: 0.02904288
| Estimated error at iter 100: 0.01389425
| Estimated error at iter 110: 0.00739533
| Estimated error at iter 120: 0.01643767
| Estimated error at iter 130: 0.00459379
| Estimated error at iter 140: 0.00157665
| Estimated error at iter 150: 0.00108005
! => CONVERGED at iter 160 with error= 0.00013459
|-------------------------------------------------------------
! k-point # 55: ( 0.8750, 0.3750, 0.6250), 0.0312, 1
|-------------------------------------------------------------
okvan= F
| Norm of the initial Lanczos vector: 0.14411274E+00
| Estimated error at iter 10: 1.00129911
| Estimated error at iter 20: 0.57665966
| Estimated error at iter 30: 0.22043137
| Estimated error at iter 40: 0.28412942
| Estimated error at iter 50: 0.15545719
| Estimated error at iter 60: 0.10357794
| Estimated error at iter 70: 0.16250260
| Estimated error at iter 80: 0.05161009
| Estimated error at iter 90: 0.02904288
| Estimated error at iter 100: 0.01389425
| Estimated error at iter 110: 0.00739533
| Estimated error at iter 120: 0.01643766
| Estimated error at iter 130: 0.00466057
| Estimated error at iter 140: 0.00172343
| Estimated error at iter 150: 0.00100084
! => CONVERGED at iter 160 with error= 0.00027770
|-------------------------------------------------------------
! k-point # 56: ( 0.8750, 0.3750, 0.8750), 0.0312, 1
|-------------------------------------------------------------
okvan= F
| Norm of the initial Lanczos vector: 0.14411310E+00
| Estimated error at iter 10: 1.00131271
| Estimated error at iter 20: 0.45017219
| Estimated error at iter 30: 0.17583616
| Estimated error at iter 40: 0.11221917
| Estimated error at iter 50: 0.15452155
| Estimated error at iter 60: 0.05433769
| Estimated error at iter 70: 0.14142516
| Estimated error at iter 80: 0.12161658
| Estimated error at iter 90: 0.08589034
| Estimated error at iter 100: 0.04456609
| Estimated error at iter 110: 0.06627406
| Estimated error at iter 120: 0.01263441
| Estimated error at iter 130: 0.02404821
| Estimated error at iter 140: 0.01970248
| Estimated error at iter 150: 0.01522393
| Estimated error at iter 160: 0.01004606
| Estimated error at iter 170: 0.00711776
| Estimated error at iter 180: 0.00499212
| Estimated error at iter 190: 0.00481378
| Estimated error at iter 200: 0.00248197
| Estimated error at iter 210: 0.00111312
| Estimated error at iter 220: 0.00104339
! => CONVERGED at iter 230 with error= 0.00065623
|-------------------------------------------------------------
! k-point # 57: ( 0.8750, 0.6250, 0.1250), 0.0312, 1
|-------------------------------------------------------------
okvan= F
| Norm of the initial Lanczos vector: 0.14411310E+00
| Estimated error at iter 10: 1.00131271
| Estimated error at iter 20: 0.45017219
| Estimated error at iter 30: 0.17583616
| Estimated error at iter 40: 0.11221917
| Estimated error at iter 50: 0.15452155
| Estimated error at iter 60: 0.05433769
| Estimated error at iter 70: 0.14142516
| Estimated error at iter 80: 0.12161658
| Estimated error at iter 90: 0.08589034
| Estimated error at iter 100: 0.04456609
| Estimated error at iter 110: 0.06627406
| Estimated error at iter 120: 0.01263441
| Estimated error at iter 130: 0.02404821
| Estimated error at iter 140: 0.01970245
| Estimated error at iter 150: 0.01521247
| Estimated error at iter 160: 0.00963716
| Estimated error at iter 170: 0.00669811
| Estimated error at iter 180: 0.00500526
| Estimated error at iter 190: 0.00478743
| Estimated error at iter 200: 0.00338091
| Estimated error at iter 210: 0.00111421
| Estimated error at iter 220: 0.00133720
! => CONVERGED at iter 230 with error= 0.00060216
|-------------------------------------------------------------
! k-point # 58: ( 0.8750, 0.6250, 0.3750), 0.0312, 1
|-------------------------------------------------------------
okvan= F
| Norm of the initial Lanczos vector: 0.14411274E+00
| Estimated error at iter 10: 1.00129911
| Estimated error at iter 20: 0.57665966
| Estimated error at iter 30: 0.22043137
| Estimated error at iter 40: 0.28412942
| Estimated error at iter 50: 0.15545719
| Estimated error at iter 60: 0.10357794
| Estimated error at iter 70: 0.16250260
| Estimated error at iter 80: 0.05161009
| Estimated error at iter 90: 0.02904288
| Estimated error at iter 100: 0.01389425
| Estimated error at iter 110: 0.00739533
| Estimated error at iter 120: 0.01643767
| Estimated error at iter 130: 0.00456544
| Estimated error at iter 140: 0.00156239
| Estimated error at iter 150: 0.00113138
! => CONVERGED at iter 160 with error= 0.00009966
|-------------------------------------------------------------
! k-point # 59: ( 0.8750, 0.6250, 0.6250), 0.0312, 1
|-------------------------------------------------------------
okvan= F
| Norm of the initial Lanczos vector: 0.14411274E+00
| Estimated error at iter 10: 1.00129911
| Estimated error at iter 20: 0.57665966
| Estimated error at iter 30: 0.22043137
| Estimated error at iter 40: 0.28412942
| Estimated error at iter 50: 0.15545719
| Estimated error at iter 60: 0.10357794
| Estimated error at iter 70: 0.16250260
| Estimated error at iter 80: 0.05161009
| Estimated error at iter 90: 0.02904288
| Estimated error at iter 100: 0.01389425
| Estimated error at iter 110: 0.00739533
| Estimated error at iter 120: 0.01643766
| Estimated error at iter 130: 0.00468318
| Estimated error at iter 140: 0.00251191
| Estimated error at iter 150: 0.00161307
! => CONVERGED at iter 160 with error= 0.00012431
|-------------------------------------------------------------
! k-point # 60: ( 0.8750, 0.6250, 0.8750), 0.0312, 1
|-------------------------------------------------------------
okvan= F
| Norm of the initial Lanczos vector: 0.14411310E+00
| Estimated error at iter 10: 1.00131271
| Estimated error at iter 20: 0.45017219
| Estimated error at iter 30: 0.17583616
| Estimated error at iter 40: 0.11221917
| Estimated error at iter 50: 0.15452155
| Estimated error at iter 60: 0.05433769
| Estimated error at iter 70: 0.14142516
| Estimated error at iter 80: 0.12161658
| Estimated error at iter 90: 0.08589034
| Estimated error at iter 100: 0.04456609
| Estimated error at iter 110: 0.06627406
| Estimated error at iter 120: 0.01263441
| Estimated error at iter 130: 0.02404821
| Estimated error at iter 140: 0.01970242
| Estimated error at iter 150: 0.01520465
| Estimated error at iter 160: 0.00911935
| Estimated error at iter 170: 0.00595800
| Estimated error at iter 180: 0.00558282
| Estimated error at iter 190: 0.00494749
| Estimated error at iter 200: 0.00244626
| Estimated error at iter 210: 0.00110575
| Estimated error at iter 220: 0.00136494
! => CONVERGED at iter 230 with error= 0.00069651
|-------------------------------------------------------------
! k-point # 61: ( 0.8750, 0.8750, 0.1250), 0.0312, 1
|-------------------------------------------------------------
okvan= F
| Norm of the initial Lanczos vector: 0.14411325E+00
| Estimated error at iter 10: 1.00133034
| Estimated error at iter 20: 0.35179657
| Estimated error at iter 30: 0.20162412
| Estimated error at iter 40: 0.26002509
| Estimated error at iter 50: 0.33840527
| Estimated error at iter 60: 0.05548606
| Estimated error at iter 70: 0.06989578
| Estimated error at iter 80: 0.07986895
| Estimated error at iter 90: 0.04553236
| Estimated error at iter 100: 0.02278528
| Estimated error at iter 110: 0.01024549
! => CONVERGED at iter 120 with error= 0.00037790
|-------------------------------------------------------------
! k-point # 62: ( 0.8750, 0.8750, 0.3750), 0.0312, 1
|-------------------------------------------------------------
okvan= F
| Norm of the initial Lanczos vector: 0.14411310E+00
| Estimated error at iter 10: 1.00131271
| Estimated error at iter 20: 0.45017219
| Estimated error at iter 30: 0.17583616
| Estimated error at iter 40: 0.11221917
| Estimated error at iter 50: 0.15452155
| Estimated error at iter 60: 0.05433769
| Estimated error at iter 70: 0.14142516
| Estimated error at iter 80: 0.12161658
| Estimated error at iter 90: 0.08589034
| Estimated error at iter 100: 0.04456609
| Estimated error at iter 110: 0.06627406
| Estimated error at iter 120: 0.01263441
| Estimated error at iter 130: 0.02404821
| Estimated error at iter 140: 0.01970246
| Estimated error at iter 150: 0.01521674
| Estimated error at iter 160: 0.00975651
| Estimated error at iter 170: 0.00681393
| Estimated error at iter 180: 0.00505764
| Estimated error at iter 190: 0.00495813
| Estimated error at iter 200: 0.00244822
| Estimated error at iter 210: 0.00109820
| Estimated error at iter 220: 0.00133479
! => CONVERGED at iter 230 with error= 0.00043414
|-------------------------------------------------------------
! k-point # 63: ( 0.8750, 0.8750, 0.6250), 0.0312, 1
|-------------------------------------------------------------
okvan= F
| Norm of the initial Lanczos vector: 0.14411310E+00
| Estimated error at iter 10: 1.00131271
| Estimated error at iter 20: 0.45017219
| Estimated error at iter 30: 0.17583616
| Estimated error at iter 40: 0.11221917
| Estimated error at iter 50: 0.15452155
| Estimated error at iter 60: 0.05433769
| Estimated error at iter 70: 0.14142516
| Estimated error at iter 80: 0.12161658
| Estimated error at iter 90: 0.08589034
| Estimated error at iter 100: 0.04456609
| Estimated error at iter 110: 0.06627406
| Estimated error at iter 120: 0.01263441
| Estimated error at iter 130: 0.02404821
| Estimated error at iter 140: 0.01970242
| Estimated error at iter 150: 0.01520434
| Estimated error at iter 160: 0.00857118
| Estimated error at iter 170: 0.00660664
| Estimated error at iter 180: 0.00485555
| Estimated error at iter 190: 0.00474507
| Estimated error at iter 200: 0.00252097
| Estimated error at iter 210: 0.00110609
| Estimated error at iter 220: 0.00128088
! => CONVERGED at iter 230 with error= 0.00044853
|-------------------------------------------------------------
! k-point # 64: ( 0.8750, 0.8750, 0.8750), 0.0312, 1
|-------------------------------------------------------------
okvan= F
| Norm of the initial Lanczos vector: 0.14411325E+00
| Estimated error at iter 10: 1.00133034
| Estimated error at iter 20: 0.35179657
| Estimated error at iter 30: 0.20162412
| Estimated error at iter 40: 0.26002509
| Estimated error at iter 50: 0.33840527
| Estimated error at iter 60: 0.05548606
| Estimated error at iter 70: 0.06989578
| Estimated error at iter 80: 0.07986895
| Estimated error at iter 90: 0.04553236
| Estimated error at iter 100: 0.02278528
| Estimated error at iter 110: 0.01024549
! => CONVERGED at iter 120 with error= 0.00037645
Results of STEP 1 successfully written in x_save_file
x_save_file name:
-> diamondh.xspectra.sav
x_save_file version: 2
... End STEP 1 ...
... Begin STEP 2 ...
The spectrum is calculated using the following parameters:
energy-zero of the spectrum [eV]: 12.7945
the occupied states are cut
xemin [eV]: -10.00
xemax [eV]: 30.00
xnepoint: 1000
constant broadening parameter [eV]: 0.800
Core level energy [eV]: -284.2
(from electron binding energy of neutral atoms in X-ray data booklet)
Cross-section successfully written in xanes.dat
... End STEP 2 ...
xanes : 32.08s CPU 32.33s WALL ( 1 calls)
-------------------------------------------------------------------------
END JOB XSpectra
-------------------------------------------------------------------------
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