mirror of https://gitlab.com/QEF/q-e.git
1255 lines
50 KiB
Plaintext
1255 lines
50 KiB
Plaintext
|
|
Program XSpectra v.5.2.0 (svn rev. 11610M) starts on 23Jul2015 at 19:12: 9
|
|
|
|
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 1.000000 1.000000
|
|
|
|
xonly_plot: FALSE
|
|
=> complete calculation: Lanczos + spectrum plot
|
|
|
|
filecore (core-wavefunction file): Cu.wfc
|
|
|
|
main plot parameters:
|
|
cut_occ_states: TRUE
|
|
gamma_mode: constant
|
|
-> using xgamma [eV]: 0.50
|
|
xemin [eV]: -10.00
|
|
xemax [eV]: 80.00
|
|
xnepoint: 1000
|
|
xe0 [eV]: 11.533500 (energy zero read in input file)
|
|
|
|
WARNING: variable ef_r is obsolete
|
|
|
|
-------------------------------------------------------------------------
|
|
Reading SCF save directory: Cu.save
|
|
-------------------------------------------------------------------------
|
|
|
|
|
|
Reading data from directory:
|
|
/Users/calandra/Pw/SVN_9_7_2015/espresso/XSpectra/examples/results/tmp/Cu.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
|
|
|
|
WARNING: atomic wfc # 6 for atom type 1 has zero norm
|
|
WARNING: atomic wfc # 7 for atom type 1 has zero norm
|
|
|
|
G-vector sticks info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Sum 313 121 43 3719 941 181
|
|
|
|
|
|
Check: negative/imaginary core charge= -0.000110 0.000000
|
|
|
|
negative rho (up, down): 1.147E-03 0.000E+00
|
|
|
|
the Fermi energy is 11.5335 ev
|
|
|
|
G-vector sticks info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Sum 313 121 55 3719 941 259
|
|
|
|
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 6.8049 a.u.
|
|
unit-cell volume = 78.7769 (a.u.)^3
|
|
number of atoms/cell = 1
|
|
number of atomic types = 1
|
|
number of electrons = 11.00
|
|
number of Kohn-Sham states= 20
|
|
kinetic-energy cutoff = 20.0000 Ry
|
|
charge density cutoff = 200.0000 Ry
|
|
Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0 0)
|
|
|
|
celldm(1)= 6.804868 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) = ( -0.500000 0.000000 0.500000 )
|
|
a(2) = ( 0.000000 0.500000 0.500000 )
|
|
a(3) = ( -0.500000 0.500000 0.000000 )
|
|
|
|
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
|
b(1) = ( -1.000000 -1.000000 1.000000 )
|
|
b(2) = ( 1.000000 1.000000 1.000000 )
|
|
b(3) = ( -1.000000 1.000000 -1.000000 )
|
|
|
|
|
|
PseudoPot. # 1 for Cu read from file:
|
|
/Users/calandra/Pw/SVN_9_7_2015/espresso/XSpectra/examples/pseudo/Cu_US_PBE_3pj_lowE.UPF
|
|
MD5 check sum: 12d8352882989a2866661a2a32bec440
|
|
Pseudo is Ultrasoft + core correction, Zval = 11.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 1199 points, 6 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
l(5) = 2
|
|
l(6) = 2
|
|
Q(r) pseudized with 0 coefficients
|
|
|
|
|
|
atomic species valence mass pseudopotential
|
|
Cu 11.00 1.00000 Cu( 1.00)
|
|
|
|
48 Sym. Ops., with inversion, found
|
|
|
|
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (alat units)
|
|
1 Cu tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
|
|
|
number of k points= 27 Methfessel-Paxton smearing, width (Ry)= 0.0300
|
|
cart. coord. in units 2pi/alat
|
|
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0740741
|
|
k( 2) = ( -0.3333333 0.3333333 -0.3333333), wk = 0.0740741
|
|
k( 3) = ( -0.6666667 0.6666667 -0.6666667), wk = 0.0740741
|
|
k( 4) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741
|
|
k( 5) = ( 0.0000000 0.6666667 0.0000000), wk = 0.0740741
|
|
k( 6) = ( -0.3333333 1.0000000 -0.3333333), wk = 0.0740741
|
|
k( 7) = ( 0.6666667 0.6666667 0.6666667), wk = 0.0740741
|
|
k( 8) = ( 0.3333333 1.0000000 0.3333333), wk = 0.0740741
|
|
k( 9) = ( 0.0000000 1.3333333 0.0000000), wk = 0.0740741
|
|
k( 10) = ( -0.3333333 -0.3333333 0.3333333), wk = 0.0740741
|
|
k( 11) = ( -0.6666667 0.0000000 0.0000000), wk = 0.0740741
|
|
k( 12) = ( -1.0000000 0.3333333 -0.3333333), wk = 0.0740741
|
|
k( 13) = ( 0.0000000 0.0000000 0.6666667), wk = 0.0740741
|
|
k( 14) = ( -0.3333333 0.3333333 0.3333333), wk = 0.0740741
|
|
k( 15) = ( -0.6666667 0.6666667 0.0000000), wk = 0.0740741
|
|
k( 16) = ( 0.3333333 0.3333333 1.0000000), wk = 0.0740741
|
|
k( 17) = ( 0.0000000 0.6666667 0.6666667), wk = 0.0740741
|
|
k( 18) = ( -0.3333333 1.0000000 0.3333333), wk = 0.0740741
|
|
k( 19) = ( -0.6666667 -0.6666667 0.6666667), wk = 0.0740741
|
|
k( 20) = ( -1.0000000 -0.3333333 0.3333333), wk = 0.0740741
|
|
k( 21) = ( -1.3333333 0.0000000 0.0000000), wk = 0.0740741
|
|
k( 22) = ( -0.3333333 -0.3333333 1.0000000), wk = 0.0740741
|
|
k( 23) = ( -0.6666667 0.0000000 0.6666667), wk = 0.0740741
|
|
k( 24) = ( -1.0000000 0.3333333 0.3333333), wk = 0.0740741
|
|
k( 25) = ( 0.0000000 0.0000000 1.3333333), wk = 0.0740741
|
|
k( 26) = ( -0.3333333 0.3333333 1.0000000), wk = 0.0740741
|
|
k( 27) = ( -0.6666667 0.6666667 0.6666667), wk = 0.0740741
|
|
|
|
Dense grid: 3719 G-vectors FFT dimensions: ( 24, 24, 24)
|
|
|
|
Smooth grid: 941 G-vectors FFT dimensions: ( 15, 15, 15)
|
|
|
|
Largest allocated arrays est. size (Mb) dimensions
|
|
Kohn-Sham Wavefunctions 0.04 Mb ( 129, 20)
|
|
NL pseudopotentials 0.04 Mb ( 129, 18)
|
|
Each V/rho on FFT grid 0.21 Mb ( 13824)
|
|
Each G-vector array 0.03 Mb ( 3719)
|
|
G-vector shells 0.00 Mb ( 80)
|
|
Largest temporary arrays est. size (Mb) dimensions
|
|
Auxiliary wavefunctions 0.04 Mb ( 129, 20)
|
|
Each subspace H/S matrix 0.01 Mb ( 20, 20)
|
|
Each <psi_i|beta_j> matrix 0.01 Mb ( 18, 20)
|
|
|
|
Check: negative/imaginary core charge= -0.000110 0.000000
|
|
|
|
The potential is recalculated from file :
|
|
/Users/calandra/Pw/SVN_9_7_2015/espresso/XSpectra/examples/results/tmp/Cu.save/charge-density.dat
|
|
|
|
|
|
negative rho (up, down): 1.147E-03 0.000E+00
|
|
Starting wfc are 13 atomic + 7 random wfc
|
|
|
|
-------------------------------------------------------------------------
|
|
Reading core wavefunction file for the absorbing atom
|
|
-------------------------------------------------------------------------
|
|
|
|
Cu.wfc successfully read
|
|
|
|
-------------------------------------------------------------------------
|
|
Attributing the PAW radii
|
|
for the absorbing atom [units: Bohr radius]
|
|
-------------------------------------------------------------------------
|
|
|
|
PAW proj 1: r_paw(l= 0)= 2.00 (from input file))
|
|
PAW proj 2: r_paw(l= 0)= 2.00 (from input file))
|
|
PAW proj 3: r_paw(l= 1)= 3.90 (1.5*r_cut)
|
|
PAW proj 4: r_paw(l= 1)= 3.90 (1.5*r_cut)
|
|
PAW proj 5: r_paw(l= 2)= 2.00 (from input file))
|
|
PAW proj 6: r_paw(l= 2)= 2.00 (from input file))
|
|
PAW proj 7: r_paw(l= 2)= 2.00 (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.
|
|
|
|
|
|
init_gipaw_1: projectors nearly linearly dependent:
|
|
ntyp = 1, l/n1/n2 = 0 2 1 0.99956036
|
|
init_gipaw_1: projectors nearly linearly dependent:
|
|
ntyp = 1, l/n1/n2 = 2 2 1 0.99193902
|
|
|
|
|
|
-------------------------------------------------------------------------
|
|
Getting the Fermi energy
|
|
-------------------------------------------------------------------------
|
|
|
|
From SCF save directory:
|
|
ef [eV]: 11.5335
|
|
|
|
-> ef (in eV) will be written in x_save_file
|
|
|
|
-------------------------------------------------------------------------
|
|
Energy zero of the spectrum
|
|
-------------------------------------------------------------------------
|
|
|
|
-> ef will NOT be used as energy zero of the spectrum
|
|
(because xe0 read in input file)
|
|
|
|
-------------------------------------------------------------------------
|
|
Verification of the PAW relations
|
|
-------------------------------------------------------------------------
|
|
|
|
atom type total number of projectors
|
|
1 7
|
|
|
|
atom type l number of projectors per ang. mom.
|
|
1 0 2
|
|
1 1 2
|
|
1 2 3
|
|
|
|
Overlaps between partial waves and projectors (radial)
|
|
------------------------------------------------------
|
|
|
|
< ilde{phi}_{l,n} | ilde{p}_{l,nn} > = delta_{n,nn} ?
|
|
|
|
<tilde{phi}_ 1 0 |tilde{p}_ 1 0>= 0.99989593
|
|
<tilde{phi}_ 1 0 |tilde{p}_ 2 0>= 0.00010369
|
|
<tilde{phi}_ 2 0 |tilde{p}_ 1 0>= -0.00008699
|
|
<tilde{phi}_ 2 0 |tilde{p}_ 2 0>= 1.00008669
|
|
<tilde{phi}_ 3 1 |tilde{p}_ 3 1>= 0.99998812
|
|
<tilde{phi}_ 3 1 |tilde{p}_ 4 1>= 0.00001179
|
|
<tilde{phi}_ 4 1 |tilde{p}_ 3 1>= -0.00000091
|
|
<tilde{phi}_ 4 1 |tilde{p}_ 4 1>= 1.00000100
|
|
<tilde{phi}_ 5 2 |tilde{p}_ 5 2>= 0.99459426
|
|
<tilde{phi}_ 5 2 |tilde{p}_ 6 2>= 0.00832889
|
|
<tilde{phi}_ 5 2 |tilde{p}_ 7 2>= -0.00304440
|
|
<tilde{phi}_ 6 2 |tilde{p}_ 5 2>= -0.00251268
|
|
<tilde{phi}_ 6 2 |tilde{p}_ 6 2>= 1.00387220
|
|
<tilde{phi}_ 6 2 |tilde{p}_ 7 2>= -0.00141582
|
|
<tilde{phi}_ 7 2 |tilde{p}_ 5 2>= 0.00250213
|
|
<tilde{phi}_ 7 2 |tilde{p}_ 6 2>= -0.00385313
|
|
<tilde{phi}_ 7 2 |tilde{p}_ 7 2>= 1.00140727
|
|
|
|
Checking normalization of pseudo,ae wfc and projectors
|
|
(radial part only, integral up to r_c)
|
|
------------------------------------------------------
|
|
|
|
l, n, |proj|^2, |pswf|^2 , |aewf|^2
|
|
0 1 714.55804275 0.94306826 1.48693352
|
|
0 2 727.12731377 0.86700298 1.41895752
|
|
1 3 21.51562387 1.45092372 1.49856126
|
|
1 4 23.53372479 1.12353398 1.19310810
|
|
2 5************** 11.63015129 1.57703762
|
|
2 6************** 10.21617663 1.32607342
|
|
2 785570.14964916 7.59595256 1.07673946
|
|
|
|
Checking linear dependence of projectors
|
|
----------------------------------------
|
|
|
|
atom type: 1
|
|
number of projectors projector = 2 angular momentum= 0
|
|
1.00000000 0.99956036
|
|
0.99956036 1.00000000
|
|
Eigenvalues S matrix:
|
|
1 0.00043964
|
|
2 1.99956036
|
|
|
|
atom type: 1
|
|
number of projectors projector = 2 angular momentum= 1
|
|
1.00000000 0.98581689
|
|
0.98581689 1.00000000
|
|
Eigenvalues S matrix:
|
|
1 0.01418311
|
|
2 1.98581689
|
|
|
|
atom type: 1
|
|
number of projectors projector = 3 angular momentum= 2
|
|
1.00000000 0.99193902 0.93819945
|
|
0.99193902 1.00000000 0.97449113
|
|
0.93819945 0.97449113 1.00000000
|
|
Eigenvalues S matrix:
|
|
1 0.00000063
|
|
2 0.06340818
|
|
3 2.93659119
|
|
|
|
|
|
-------------------------------------------------------------------------
|
|
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 ...
|
|
|
|
Transitions calculated according to the \delta_l = + 1 rule
|
|
|
|
5
|
|
There are 3 projectors/channels
|
|
for angular moment 2 and atom type 1
|
|
norm of core wfc = 1.00000000
|
|
----------------------------------------------------------------
|
|
l = 2 Radial matrix element proj. ( 1)= 0.40344860
|
|
l = 2 Radial matrix element proj. ( 2)= 0.39450815
|
|
l = 2 Radial matrix element proj. ( 3)= 0.36476012
|
|
----------------------------------------------------------------
|
|
The value of the radial integrals for different l cannot be compared.
|
|
Remember the AE wfc do not have the same norm !
|
|
|
|
|
|
Starting k-point : 1
|
|
total cpu time spent up to now is 1.61 secs
|
|
Hilbert space is saturated
|
|
xniter is set equal to 113
|
|
Hint: Increase Kinetic Energy cutoff in your SCF simulation
|
|
total cpu time spent 1 is 1.61 secs
|
|
total cpu time spent 3 is 1.61 secs
|
|
norm initial vector= 0.04550362273551778
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 1
|
|
k-point coordinate, isk 0.000000 0.000000 0.000000 1
|
|
Norm of the initial vector = 0.045503623 for state = 1
|
|
Number of iterations = 113 for state = 1
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 1.63 secs
|
|
|
|
Starting k-point : 2
|
|
total cpu time spent up to now is 1.63 secs
|
|
total cpu time spent 1 is 1.63 secs
|
|
total cpu time spent 3 is 1.63 secs
|
|
norm initial vector= 0.046558876750243824
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 2
|
|
k-point coordinate, isk -0.333333 0.333333 -0.333333 1
|
|
Norm of the initial vector = 0.046558877 for state = 1
|
|
Number of iterations = 113 for state = 1
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 1.65 secs
|
|
|
|
Starting k-point : 3
|
|
total cpu time spent up to now is 1.65 secs
|
|
total cpu time spent 1 is 1.65 secs
|
|
total cpu time spent 3 is 1.65 secs
|
|
norm initial vector= 0.04655887675024457
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 3
|
|
k-point coordinate, isk -0.666667 0.666667 -0.666667 1
|
|
Norm of the initial vector = 0.046558877 for state = 1
|
|
Number of iterations = 113 for state = 1
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 1.66 secs
|
|
|
|
Starting k-point : 4
|
|
total cpu time spent up to now is 1.66 secs
|
|
total cpu time spent 1 is 1.66 secs
|
|
total cpu time spent 3 is 1.66 secs
|
|
norm initial vector= 0.04767044936060478
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 4
|
|
k-point coordinate, isk 0.333333 0.333333 0.333333 1
|
|
Norm of the initial vector = 0.047670449 for state = 1
|
|
Number of iterations = 113 for state = 1
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 1.68 secs
|
|
|
|
Starting k-point : 5
|
|
total cpu time spent up to now is 1.68 secs
|
|
total cpu time spent 1 is 1.68 secs
|
|
total cpu time spent 3 is 1.68 secs
|
|
norm initial vector= 0.05153812110321189
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 5
|
|
k-point coordinate, isk 0.000000 0.666667 0.000000 1
|
|
Norm of the initial vector = 0.051538121 for state = 1
|
|
Number of iterations = 113 for state = 1
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 1.70 secs
|
|
|
|
Starting k-point : 6
|
|
total cpu time spent up to now is 1.70 secs
|
|
total cpu time spent 1 is 1.70 secs
|
|
total cpu time spent 3 is 1.70 secs
|
|
norm initial vector= 0.04644338726752665
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 6
|
|
k-point coordinate, isk -0.333333 1.000000 -0.333333 1
|
|
Norm of the initial vector = 0.046443387 for state = 1
|
|
Number of iterations = 113 for state = 1
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 1.71 secs
|
|
|
|
Starting k-point : 7
|
|
total cpu time spent up to now is 1.71 secs
|
|
total cpu time spent 1 is 1.71 secs
|
|
total cpu time spent 3 is 1.71 secs
|
|
norm initial vector= 0.04767044936060523
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 7
|
|
k-point coordinate, isk 0.666667 0.666667 0.666667 1
|
|
Norm of the initial vector = 0.047670449 for state = 1
|
|
Number of iterations = 113 for state = 1
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 1.73 secs
|
|
|
|
Starting k-point : 8
|
|
total cpu time spent up to now is 1.73 secs
|
|
total cpu time spent 1 is 1.73 secs
|
|
total cpu time spent 3 is 1.73 secs
|
|
norm initial vector= 0.04644338726752593
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 8
|
|
k-point coordinate, isk 0.333333 1.000000 0.333333 1
|
|
Norm of the initial vector = 0.046443387 for state = 1
|
|
Number of iterations = 113 for state = 1
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 1.75 secs
|
|
|
|
Starting k-point : 9
|
|
total cpu time spent up to now is 1.75 secs
|
|
total cpu time spent 1 is 1.75 secs
|
|
total cpu time spent 3 is 1.75 secs
|
|
norm initial vector= 0.05153812110321105
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 9
|
|
k-point coordinate, isk 0.000000 1.333333 0.000000 1
|
|
Norm of the initial vector = 0.051538121 for state = 1
|
|
Number of iterations = 113 for state = 1
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 1.77 secs
|
|
|
|
Starting k-point : 10
|
|
total cpu time spent up to now is 1.77 secs
|
|
total cpu time spent 1 is 1.77 secs
|
|
total cpu time spent 3 is 1.77 secs
|
|
norm initial vector= 0.04767044936060389
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 10
|
|
k-point coordinate, isk -0.333333 -0.333333 0.333333 1
|
|
Norm of the initial vector = 0.047670449 for state = 1
|
|
Number of iterations = 113 for state = 1
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 1.78 secs
|
|
|
|
Starting k-point : 11
|
|
total cpu time spent up to now is 1.78 secs
|
|
total cpu time spent 1 is 1.78 secs
|
|
total cpu time spent 3 is 1.78 secs
|
|
norm initial vector= 0.05153812110321281
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 11
|
|
k-point coordinate, isk -0.666667 0.000000 0.000000 1
|
|
Norm of the initial vector = 0.051538121 for state = 1
|
|
Number of iterations = 113 for state = 1
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 1.80 secs
|
|
|
|
Starting k-point : 12
|
|
total cpu time spent up to now is 1.80 secs
|
|
total cpu time spent 1 is 1.80 secs
|
|
total cpu time spent 3 is 1.80 secs
|
|
norm initial vector= 0.04644338726752661
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 12
|
|
k-point coordinate, isk -1.000000 0.333333 -0.333333 1
|
|
Norm of the initial vector = 0.046443387 for state = 1
|
|
Number of iterations = 113 for state = 1
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 1.82 secs
|
|
|
|
Starting k-point : 13
|
|
total cpu time spent up to now is 1.82 secs
|
|
total cpu time spent 1 is 1.82 secs
|
|
total cpu time spent 3 is 1.82 secs
|
|
norm initial vector= 0.05148524168124587
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 13
|
|
k-point coordinate, isk 0.000000 0.000000 0.666667 1
|
|
Norm of the initial vector = 0.051485242 for state = 1
|
|
Number of iterations = 113 for state = 1
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 1.83 secs
|
|
|
|
Starting k-point : 14
|
|
total cpu time spent up to now is 1.83 secs
|
|
total cpu time spent 1 is 1.83 secs
|
|
total cpu time spent 3 is 1.83 secs
|
|
norm initial vector= 0.0472442433205533
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 14
|
|
k-point coordinate, isk -0.333333 0.333333 0.333333 1
|
|
Norm of the initial vector = 0.047244243 for state = 1
|
|
Number of iterations = 113 for state = 1
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 1.85 secs
|
|
|
|
Starting k-point : 15
|
|
total cpu time spent up to now is 1.85 secs
|
|
total cpu time spent 1 is 1.85 secs
|
|
total cpu time spent 3 is 1.85 secs
|
|
norm initial vector= 0.04450444093569253
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 15
|
|
k-point coordinate, isk -0.666667 0.666667 0.000000 1
|
|
Norm of the initial vector = 0.044504441 for state = 1
|
|
Number of iterations = 113 for state = 1
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 1.87 secs
|
|
|
|
Starting k-point : 16
|
|
total cpu time spent up to now is 1.87 secs
|
|
total cpu time spent 1 is 1.87 secs
|
|
total cpu time spent 3 is 1.87 secs
|
|
norm initial vector= 0.04618247076571695
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 16
|
|
k-point coordinate, isk 0.333333 0.333333 1.000000 1
|
|
Norm of the initial vector = 0.046182471 for state = 1
|
|
Number of iterations = 113 for state = 1
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 1.89 secs
|
|
|
|
Starting k-point : 17
|
|
total cpu time spent up to now is 1.89 secs
|
|
total cpu time spent 1 is 1.89 secs
|
|
total cpu time spent 3 is 1.89 secs
|
|
norm initial vector= 0.04806901729929861
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 17
|
|
k-point coordinate, isk 0.000000 0.666667 0.666667 1
|
|
Norm of the initial vector = 0.048069017 for state = 1
|
|
Number of iterations = 113 for state = 1
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 1.90 secs
|
|
|
|
Starting k-point : 18
|
|
total cpu time spent up to now is 1.90 secs
|
|
total cpu time spent 1 is 1.90 secs
|
|
total cpu time spent 3 is 1.90 secs
|
|
norm initial vector= 0.04806901729929742
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 18
|
|
k-point coordinate, isk -0.333333 1.000000 0.333333 1
|
|
Norm of the initial vector = 0.048069017 for state = 1
|
|
Number of iterations = 113 for state = 1
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 1.92 secs
|
|
|
|
Starting k-point : 19
|
|
total cpu time spent up to now is 1.92 secs
|
|
total cpu time spent 1 is 1.92 secs
|
|
total cpu time spent 3 is 1.92 secs
|
|
norm initial vector= 0.04767044936060536
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 19
|
|
k-point coordinate, isk -0.666667 -0.666667 0.666667 1
|
|
Norm of the initial vector = 0.047670449 for state = 1
|
|
Number of iterations = 113 for state = 1
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 1.94 secs
|
|
|
|
Starting k-point : 20
|
|
total cpu time spent up to now is 1.94 secs
|
|
total cpu time spent 1 is 1.94 secs
|
|
total cpu time spent 3 is 1.94 secs
|
|
norm initial vector= 0.046443387267526164
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 20
|
|
k-point coordinate, isk -1.000000 -0.333333 0.333333 1
|
|
Norm of the initial vector = 0.046443387 for state = 1
|
|
Number of iterations = 113 for state = 1
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 1.95 secs
|
|
|
|
Starting k-point : 21
|
|
total cpu time spent up to now is 1.95 secs
|
|
total cpu time spent 1 is 1.95 secs
|
|
total cpu time spent 3 is 1.95 secs
|
|
norm initial vector= 0.05153812110321187
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 21
|
|
k-point coordinate, isk -1.333333 0.000000 0.000000 1
|
|
Norm of the initial vector = 0.051538121 for state = 1
|
|
Number of iterations = 113 for state = 1
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 1.97 secs
|
|
|
|
Starting k-point : 22
|
|
total cpu time spent up to now is 1.97 secs
|
|
total cpu time spent 1 is 1.97 secs
|
|
total cpu time spent 3 is 1.97 secs
|
|
norm initial vector= 0.04618247076571705
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 22
|
|
k-point coordinate, isk -0.333333 -0.333333 1.000000 1
|
|
Norm of the initial vector = 0.046182471 for state = 1
|
|
Number of iterations = 113 for state = 1
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 1.99 secs
|
|
|
|
Starting k-point : 23
|
|
total cpu time spent up to now is 1.99 secs
|
|
total cpu time spent 1 is 1.99 secs
|
|
total cpu time spent 3 is 1.99 secs
|
|
norm initial vector= 0.048069017299298904
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 23
|
|
k-point coordinate, isk -0.666667 0.000000 0.666667 1
|
|
Norm of the initial vector = 0.048069017 for state = 1
|
|
Number of iterations = 113 for state = 1
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 2.00 secs
|
|
|
|
Starting k-point : 24
|
|
total cpu time spent up to now is 2.00 secs
|
|
total cpu time spent 1 is 2.01 secs
|
|
total cpu time spent 3 is 2.01 secs
|
|
norm initial vector= 0.048069017299297356
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 24
|
|
k-point coordinate, isk -1.000000 0.333333 0.333333 1
|
|
Norm of the initial vector = 0.048069017 for state = 1
|
|
Number of iterations = 113 for state = 1
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 2.02 secs
|
|
|
|
Starting k-point : 25
|
|
total cpu time spent up to now is 2.02 secs
|
|
total cpu time spent 1 is 2.02 secs
|
|
total cpu time spent 3 is 2.02 secs
|
|
norm initial vector= 0.05148524168124558
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 25
|
|
k-point coordinate, isk 0.000000 0.000000 1.333333 1
|
|
Norm of the initial vector = 0.051485242 for state = 1
|
|
Number of iterations = 113 for state = 1
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 2.04 secs
|
|
|
|
Starting k-point : 26
|
|
total cpu time spent up to now is 2.04 secs
|
|
total cpu time spent 1 is 2.04 secs
|
|
total cpu time spent 3 is 2.04 secs
|
|
norm initial vector= 0.044504440935691655
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 26
|
|
k-point coordinate, isk -0.333333 0.333333 1.000000 1
|
|
Norm of the initial vector = 0.044504441 for state = 1
|
|
Number of iterations = 113 for state = 1
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 2.06 secs
|
|
|
|
Starting k-point : 27
|
|
total cpu time spent up to now is 2.06 secs
|
|
total cpu time spent 1 is 2.06 secs
|
|
total cpu time spent 3 is 2.06 secs
|
|
norm initial vector= 0.04724424332055424
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 27
|
|
k-point coordinate, isk -0.666667 0.666667 0.666667 1
|
|
Norm of the initial vector = 0.047244243 for state = 1
|
|
Number of iterations = 113 for state = 1
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 2.07 secs
|
|
|
|
Starting k-point : 1
|
|
total cpu time spent up to now is 2.07 secs
|
|
Hilbert space is saturated
|
|
xniter is set equal to 113
|
|
Hint: Increase Kinetic Energy cutoff in your SCF simulation
|
|
total cpu time spent 1 is 2.07 secs
|
|
total cpu time spent 3 is 2.07 secs
|
|
norm initial vector= 0.06435184073817152
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 1
|
|
k-point coordinate, isk 0.000000 0.000000 0.000000 1
|
|
Norm of the initial vector = 0.064351841 for state = 2
|
|
Number of iterations = 113 for state = 2
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 2.09 secs
|
|
|
|
Starting k-point : 2
|
|
total cpu time spent up to now is 2.09 secs
|
|
total cpu time spent 1 is 2.09 secs
|
|
total cpu time spent 3 is 2.09 secs
|
|
norm initial vector= 0.06584419529434436
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 2
|
|
k-point coordinate, isk -0.333333 0.333333 -0.333333 1
|
|
Norm of the initial vector = 0.065844195 for state = 2
|
|
Number of iterations = 113 for state = 2
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 2.11 secs
|
|
|
|
Starting k-point : 3
|
|
total cpu time spent up to now is 2.11 secs
|
|
total cpu time spent 1 is 2.11 secs
|
|
total cpu time spent 3 is 2.11 secs
|
|
norm initial vector= 0.06584419529434753
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 3
|
|
k-point coordinate, isk -0.666667 0.666667 -0.666667 1
|
|
Norm of the initial vector = 0.065844195 for state = 2
|
|
Number of iterations = 113 for state = 2
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 2.13 secs
|
|
|
|
Starting k-point : 4
|
|
total cpu time spent up to now is 2.13 secs
|
|
total cpu time spent 1 is 2.13 secs
|
|
total cpu time spent 3 is 2.13 secs
|
|
norm initial vector= 0.06711549981539248
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 4
|
|
k-point coordinate, isk 0.333333 0.333333 0.333333 1
|
|
Norm of the initial vector = 0.067115500 for state = 2
|
|
Number of iterations = 113 for state = 2
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 2.14 secs
|
|
|
|
Starting k-point : 5
|
|
total cpu time spent up to now is 2.14 secs
|
|
total cpu time spent 1 is 2.14 secs
|
|
total cpu time spent 3 is 2.14 secs
|
|
norm initial vector= 0.07284852838986647
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 5
|
|
k-point coordinate, isk 0.000000 0.666667 0.000000 1
|
|
Norm of the initial vector = 0.072848528 for state = 2
|
|
Number of iterations = 113 for state = 2
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 2.16 secs
|
|
|
|
Starting k-point : 6
|
|
total cpu time spent up to now is 2.16 secs
|
|
total cpu time spent 1 is 2.16 secs
|
|
total cpu time spent 3 is 2.16 secs
|
|
norm initial vector= 0.06432443956645854
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 6
|
|
k-point coordinate, isk -0.333333 1.000000 -0.333333 1
|
|
Norm of the initial vector = 0.064324440 for state = 2
|
|
Number of iterations = 113 for state = 2
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 2.18 secs
|
|
|
|
Starting k-point : 7
|
|
total cpu time spent up to now is 2.18 secs
|
|
total cpu time spent 1 is 2.18 secs
|
|
total cpu time spent 3 is 2.18 secs
|
|
norm initial vector= 0.06711549981539222
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 7
|
|
k-point coordinate, isk 0.666667 0.666667 0.666667 1
|
|
Norm of the initial vector = 0.067115500 for state = 2
|
|
Number of iterations = 113 for state = 2
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 2.19 secs
|
|
|
|
Starting k-point : 8
|
|
total cpu time spent up to now is 2.19 secs
|
|
total cpu time spent 1 is 2.19 secs
|
|
total cpu time spent 3 is 2.19 secs
|
|
norm initial vector= 0.06432443956645852
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 8
|
|
k-point coordinate, isk 0.333333 1.000000 0.333333 1
|
|
Norm of the initial vector = 0.064324440 for state = 2
|
|
Number of iterations = 113 for state = 2
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 2.21 secs
|
|
|
|
Starting k-point : 9
|
|
total cpu time spent up to now is 2.21 secs
|
|
total cpu time spent 1 is 2.21 secs
|
|
total cpu time spent 3 is 2.21 secs
|
|
norm initial vector= 0.07284852838986412
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 9
|
|
k-point coordinate, isk 0.000000 1.333333 0.000000 1
|
|
Norm of the initial vector = 0.072848528 for state = 2
|
|
Number of iterations = 113 for state = 2
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 2.23 secs
|
|
|
|
Starting k-point : 10
|
|
total cpu time spent up to now is 2.23 secs
|
|
total cpu time spent 1 is 2.23 secs
|
|
total cpu time spent 3 is 2.23 secs
|
|
norm initial vector= 0.06711549981539201
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 10
|
|
k-point coordinate, isk -0.333333 -0.333333 0.333333 1
|
|
Norm of the initial vector = 0.067115500 for state = 2
|
|
Number of iterations = 113 for state = 2
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 2.25 secs
|
|
|
|
Starting k-point : 11
|
|
total cpu time spent up to now is 2.25 secs
|
|
total cpu time spent 1 is 2.25 secs
|
|
total cpu time spent 3 is 2.25 secs
|
|
norm initial vector= 0.07284852838986801
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 11
|
|
k-point coordinate, isk -0.666667 0.000000 0.000000 1
|
|
Norm of the initial vector = 0.072848528 for state = 2
|
|
Number of iterations = 113 for state = 2
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 2.26 secs
|
|
|
|
Starting k-point : 12
|
|
total cpu time spent up to now is 2.26 secs
|
|
total cpu time spent 1 is 2.26 secs
|
|
total cpu time spent 3 is 2.26 secs
|
|
norm initial vector= 0.06432443956645939
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 12
|
|
k-point coordinate, isk -1.000000 0.333333 -0.333333 1
|
|
Norm of the initial vector = 0.064324440 for state = 2
|
|
Number of iterations = 113 for state = 2
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 2.28 secs
|
|
|
|
Starting k-point : 13
|
|
total cpu time spent up to now is 2.28 secs
|
|
total cpu time spent 1 is 2.28 secs
|
|
total cpu time spent 3 is 2.28 secs
|
|
norm initial vector= 0.07288591017296171
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 13
|
|
k-point coordinate, isk 0.000000 0.000000 0.666667 1
|
|
Norm of the initial vector = 0.072885910 for state = 2
|
|
Number of iterations = 113 for state = 2
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 2.30 secs
|
|
|
|
Starting k-point : 14
|
|
total cpu time spent up to now is 2.30 secs
|
|
total cpu time spent 1 is 2.30 secs
|
|
total cpu time spent 3 is 2.30 secs
|
|
norm initial vector= 0.06741619635966822
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 14
|
|
k-point coordinate, isk -0.333333 0.333333 0.333333 1
|
|
Norm of the initial vector = 0.067416196 for state = 2
|
|
Number of iterations = 113 for state = 2
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 2.32 secs
|
|
|
|
Starting k-point : 15
|
|
total cpu time spent up to now is 2.32 secs
|
|
total cpu time spent 1 is 2.32 secs
|
|
total cpu time spent 3 is 2.32 secs
|
|
norm initial vector= 0.06568086851846712
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 15
|
|
k-point coordinate, isk -0.666667 0.666667 0.000000 1
|
|
Norm of the initial vector = 0.065680869 for state = 2
|
|
Number of iterations = 113 for state = 2
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 2.33 secs
|
|
|
|
Starting k-point : 16
|
|
total cpu time spent up to now is 2.33 secs
|
|
total cpu time spent 1 is 2.33 secs
|
|
total cpu time spent 3 is 2.33 secs
|
|
norm initial vector= 0.06797985654455016
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 16
|
|
k-point coordinate, isk 0.333333 0.333333 1.000000 1
|
|
Norm of the initial vector = 0.067979857 for state = 2
|
|
Number of iterations = 113 for state = 2
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 2.35 secs
|
|
|
|
Starting k-point : 17
|
|
total cpu time spent up to now is 2.35 secs
|
|
total cpu time spent 1 is 2.35 secs
|
|
total cpu time spent 3 is 2.35 secs
|
|
norm initial vector= 0.06665921598511267
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 17
|
|
k-point coordinate, isk 0.000000 0.666667 0.666667 1
|
|
Norm of the initial vector = 0.066659216 for state = 2
|
|
Number of iterations = 113 for state = 2
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 2.37 secs
|
|
|
|
Starting k-point : 18
|
|
total cpu time spent up to now is 2.37 secs
|
|
total cpu time spent 1 is 2.37 secs
|
|
total cpu time spent 3 is 2.37 secs
|
|
norm initial vector= 0.06665921598511161
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 18
|
|
k-point coordinate, isk -0.333333 1.000000 0.333333 1
|
|
Norm of the initial vector = 0.066659216 for state = 2
|
|
Number of iterations = 113 for state = 2
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 2.39 secs
|
|
|
|
Starting k-point : 19
|
|
total cpu time spent up to now is 2.39 secs
|
|
total cpu time spent 1 is 2.39 secs
|
|
total cpu time spent 3 is 2.39 secs
|
|
norm initial vector= 0.06711549981539362
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 19
|
|
k-point coordinate, isk -0.666667 -0.666667 0.666667 1
|
|
Norm of the initial vector = 0.067115500 for state = 2
|
|
Number of iterations = 113 for state = 2
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 2.40 secs
|
|
|
|
Starting k-point : 20
|
|
total cpu time spent up to now is 2.40 secs
|
|
total cpu time spent 1 is 2.40 secs
|
|
total cpu time spent 3 is 2.40 secs
|
|
norm initial vector= 0.06432443956645925
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 20
|
|
k-point coordinate, isk -1.000000 -0.333333 0.333333 1
|
|
Norm of the initial vector = 0.064324440 for state = 2
|
|
Number of iterations = 113 for state = 2
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 2.42 secs
|
|
|
|
Starting k-point : 21
|
|
total cpu time spent up to now is 2.42 secs
|
|
total cpu time spent 1 is 2.42 secs
|
|
total cpu time spent 3 is 2.42 secs
|
|
norm initial vector= 0.07284852838986575
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 21
|
|
k-point coordinate, isk -1.333333 0.000000 0.000000 1
|
|
Norm of the initial vector = 0.072848528 for state = 2
|
|
Number of iterations = 113 for state = 2
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 2.44 secs
|
|
|
|
Starting k-point : 22
|
|
total cpu time spent up to now is 2.44 secs
|
|
total cpu time spent 1 is 2.44 secs
|
|
total cpu time spent 3 is 2.44 secs
|
|
norm initial vector= 0.0679798565445498
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 22
|
|
k-point coordinate, isk -0.333333 -0.333333 1.000000 1
|
|
Norm of the initial vector = 0.067979857 for state = 2
|
|
Number of iterations = 113 for state = 2
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 2.45 secs
|
|
|
|
Starting k-point : 23
|
|
total cpu time spent up to now is 2.45 secs
|
|
total cpu time spent 1 is 2.45 secs
|
|
total cpu time spent 3 is 2.45 secs
|
|
norm initial vector= 0.0666592159851136
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 23
|
|
k-point coordinate, isk -0.666667 0.000000 0.666667 1
|
|
Norm of the initial vector = 0.066659216 for state = 2
|
|
Number of iterations = 113 for state = 2
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 2.47 secs
|
|
|
|
Starting k-point : 24
|
|
total cpu time spent up to now is 2.47 secs
|
|
total cpu time spent 1 is 2.47 secs
|
|
total cpu time spent 3 is 2.47 secs
|
|
norm initial vector= 0.0666592159851116
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 24
|
|
k-point coordinate, isk -1.000000 0.333333 0.333333 1
|
|
Norm of the initial vector = 0.066659216 for state = 2
|
|
Number of iterations = 113 for state = 2
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 2.49 secs
|
|
|
|
Starting k-point : 25
|
|
total cpu time spent up to now is 2.49 secs
|
|
total cpu time spent 1 is 2.49 secs
|
|
total cpu time spent 3 is 2.49 secs
|
|
norm initial vector= 0.07288591017296193
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 25
|
|
k-point coordinate, isk 0.000000 0.000000 1.333333 1
|
|
Norm of the initial vector = 0.072885910 for state = 2
|
|
Number of iterations = 113 for state = 2
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 2.51 secs
|
|
|
|
Starting k-point : 26
|
|
total cpu time spent up to now is 2.51 secs
|
|
total cpu time spent 1 is 2.51 secs
|
|
total cpu time spent 3 is 2.51 secs
|
|
norm initial vector= 0.06568086851846733
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 26
|
|
k-point coordinate, isk -0.333333 0.333333 1.000000 1
|
|
Norm of the initial vector = 0.065680869 for state = 2
|
|
Number of iterations = 113 for state = 2
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 2.52 secs
|
|
|
|
Starting k-point : 27
|
|
total cpu time spent up to now is 2.52 secs
|
|
total cpu time spent 1 is 2.52 secs
|
|
total cpu time spent 3 is 2.52 secs
|
|
norm initial vector= 0.06741619635966989
|
|
Starting lanczos
|
|
! XANES not converged after 113 iterations
|
|
! Estimated final error after 113iterations: F
|
|
-----------------------------------------
|
|
k-point number = 27
|
|
k-point coordinate, isk -0.666667 0.666667 0.666667 1
|
|
Norm of the initial vector = 0.067416196 for state = 2
|
|
Number of iterations = 113 for state = 2
|
|
-----------------------------------------
|
|
total cpu time spent 4 is 2.54 secs
|
|
|
|
Results of STEP 1 successfully written in x_save_file
|
|
x_save_file name:
|
|
-> xanes.sav
|
|
x_save_file version: 2
|
|
|
|
... End STEP 1 ...
|
|
|
|
... Begin STEP 2 ...
|
|
|
|
The spectrum is calculated using the following parameters:
|
|
xe0 [eV]: 11.5335
|
|
the occupied states are cut
|
|
xemin [eV]: -10.00
|
|
xemax [eV]: 80.00
|
|
xnepoint: 1000
|
|
constant broadening parameter [eV]: 0.500
|
|
Core level energy [eV]: -952.3
|
|
(from electron binding energy of neutral atoms in X-ray data booklet)
|
|
|
|
Cross-section successfully written in xanes.dat
|
|
|
|
... End STEP 2 ...
|
|
|
|
xanes : 84.14s CPU 84.29s WALL ( 1 calls)
|
|
|
|
-------------------------------------------------------------------------
|
|
END JOB XSpectra
|
|
-------------------------------------------------------------------------
|
|
|