mirror of https://gitlab.com/QEF/q-e.git
965 lines
36 KiB
Plaintext
965 lines
36 KiB
Plaintext
|
|
Program PWSCF v.7.1 starts on 13Jul2022 at 15:22:13
|
|
|
|
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);
|
|
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
|
|
"P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
|
|
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 4 processors
|
|
|
|
MPI processes distributed on 1 nodes
|
|
54882 MiB available memory on the printing compute node when the environment starts
|
|
|
|
Reading input from lda+U+J0.in
|
|
|
|
Current dimensions of program PWSCF are:
|
|
Max number of different atomic species (ntypx) = 10
|
|
Max number of k-points (npk) = 40000
|
|
Max angular momentum in pseudopotentials (lmaxx) = 4
|
|
Message from routine volume:
|
|
axis vectors are left-handed
|
|
file O.pbe-rrkjus.UPF: wavefunction(s) 2S renormalized
|
|
Message from routine setup:
|
|
using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead
|
|
|
|
R & G space division: proc/nbgrp/npool/nimage = 4
|
|
Subspace diagonalization in iterative solution of the eigenvalue problem:
|
|
a serial algorithm will be used
|
|
|
|
|
|
Parallelization info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Min 353 176 54 6648 2327 386
|
|
Max 354 177 55 6650 2328 387
|
|
Sum 1415 705 219 26597 9309 1545
|
|
|
|
Using Slab Decomposition
|
|
|
|
|
|
|
|
bravais-lattice index = 0
|
|
lattice parameter (alat) = 8.1900 a.u.
|
|
unit-cell volume = 274.6766 (a.u.)^3
|
|
number of atoms/cell = 4
|
|
number of atomic types = 3
|
|
number of electrons = 44.00
|
|
number of Kohn-Sham states= 26
|
|
kinetic-energy cutoff = 40.0000 Ry
|
|
charge density cutoff = 320.0000 Ry
|
|
scf convergence threshold = 1.0E-10
|
|
mixing beta = 0.3000
|
|
number of iterations used = 8 plain mixing
|
|
Exchange-correlation= SLA PW PBE PBE
|
|
( 1 4 3 4 0 0 0)
|
|
Hubbard projectors: atomic
|
|
Hubbard parameters of DFT+U (Dudarev formulation) in eV:
|
|
U(Fe1-3d) = 5.0000
|
|
J0(Fe1-3d) = 1.0000
|
|
U(Fe2-3d) = 5.0000
|
|
J0(Fe2-3d) = 1.0000
|
|
|
|
Internal variables: lda_plus_u = T, lda_plus_u_kind = 0
|
|
|
|
celldm(1)= 8.190000 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 0.500000 1.000000 )
|
|
a(2) = ( 0.500000 1.000000 0.500000 )
|
|
a(3) = ( 1.000000 0.500000 0.500000 )
|
|
|
|
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
|
b(1) = ( -0.500000 -0.500000 1.500000 )
|
|
b(2) = ( -0.500000 1.500000 -0.500000 )
|
|
b(3) = ( 1.500000 -0.500000 -0.500000 )
|
|
|
|
|
|
PseudoPot. # 1 for Fe read from file:
|
|
/scratch/timrov/QE_gitlab/tmp3/q-e/test-suite/..//pseudo/Fe.pbe-spn-rrkjus_psl.0.2.1.UPF
|
|
MD5 check sum: f9af58635850a145d9bd408d58feeb93
|
|
Pseudo is Ultrasoft + core correction, Zval = 16.0
|
|
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415
|
|
Using radial grid of 1191 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
|
|
|
|
|
|
PseudoPot. # 2 for Fe read from file:
|
|
/scratch/timrov/QE_gitlab/tmp3/q-e/test-suite/..//pseudo/Fe.pbe-spn-rrkjus_psl.0.2.1.UPF
|
|
MD5 check sum: f9af58635850a145d9bd408d58feeb93
|
|
Pseudo is Ultrasoft + core correction, Zval = 16.0
|
|
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415
|
|
Using radial grid of 1191 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
|
|
|
|
|
|
PseudoPot. # 3 for O read from file:
|
|
/scratch/timrov/QE_gitlab/tmp3/q-e/test-suite/..//pseudo/O.pbe-rrkjus.UPF
|
|
MD5 check sum: fadcf19ee70a498d3030e2e79cf929a4
|
|
Pseudo is Ultrasoft, Zval = 6.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 1269 points, 4 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
Q(r) pseudized with 0 coefficients
|
|
|
|
|
|
atomic species valence mass pseudopotential
|
|
Fe1 16.00 1.00000 Fe( 1.00)
|
|
Fe2 16.00 1.00000 Fe( 1.00)
|
|
O 6.00 1.00000 O ( 1.00)
|
|
|
|
Starting magnetic structure
|
|
atomic species magnetization
|
|
Fe1 0.000
|
|
Fe2 0.500
|
|
O -0.500
|
|
|
|
12 Sym. Ops., with inversion, found
|
|
|
|
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (alat units)
|
|
1 Fe1 tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
|
2 Fe2 tau( 2) = ( 1.0000000 1.0000000 1.0000000 )
|
|
3 O tau( 3) = ( 0.5000000 0.5000000 0.5000000 )
|
|
4 O tau( 4) = ( 1.5000000 1.5000000 1.5000000 )
|
|
|
|
number of k points= 4 Gaussian smearing, width (Ry)= 0.0100
|
|
cart. coord. in units 2pi/alat
|
|
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000
|
|
k( 2) = ( -0.7500000 0.2500000 0.2500000), wk = 0.3750000
|
|
k( 3) = ( -0.5000000 -0.5000000 0.5000000), wk = 0.3750000
|
|
k( 4) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.1250000
|
|
|
|
Dense grid: 26597 G-vectors FFT dimensions: ( 60, 60, 60)
|
|
|
|
Smooth grid: 9309 G-vectors FFT dimensions: ( 45, 45, 45)
|
|
|
|
Estimated max dynamical RAM per process > 37.47 MB
|
|
|
|
Estimated total dynamical RAM > 149.88 MB
|
|
|
|
Check: negative core charge= -0.000219
|
|
Generating pointlists ...
|
|
new r_m : 0.2063 (alat units) 1.6892 (a.u.) for type 1
|
|
new r_m : 0.2063 (alat units) 1.6892 (a.u.) for type 2
|
|
new r_m : 0.2063 (alat units) 1.6892 (a.u.) for type 3
|
|
|
|
Initial potential from superposition of free atoms
|
|
|
|
starting charge 43.9991, renormalised to 44.0000
|
|
|
|
STARTING HUBBARD OCCUPATIONS:
|
|
|
|
=================== HUBBARD OCCUPATIONS ===================
|
|
------------------------ ATOM 1 ------------------------
|
|
Tr[ns( 1)] (up, down, total) = 3.00000 3.00000 6.00000
|
|
Atomic magnetic moment for atom 1 = 0.00000
|
|
SPIN 1
|
|
eigenvalues:
|
|
0.600 0.600 0.600 0.600 0.600
|
|
eigenvectors (columns):
|
|
1.000 0.000 0.000 0.000 0.000
|
|
0.000 1.000 0.000 0.000 0.000
|
|
0.000 0.000 1.000 0.000 0.000
|
|
0.000 0.000 0.000 1.000 0.000
|
|
0.000 0.000 0.000 0.000 1.000
|
|
occupation matrix ns (before diag.):
|
|
0.600 0.000 0.000 0.000 0.000
|
|
0.000 0.600 0.000 0.000 0.000
|
|
0.000 0.000 0.600 0.000 0.000
|
|
0.000 0.000 0.000 0.600 0.000
|
|
0.000 0.000 0.000 0.000 0.600
|
|
SPIN 2
|
|
eigenvalues:
|
|
0.600 0.600 0.600 0.600 0.600
|
|
eigenvectors (columns):
|
|
1.000 0.000 0.000 0.000 0.000
|
|
0.000 1.000 0.000 0.000 0.000
|
|
0.000 0.000 1.000 0.000 0.000
|
|
0.000 0.000 0.000 1.000 0.000
|
|
0.000 0.000 0.000 0.000 1.000
|
|
occupation matrix ns (before diag.):
|
|
0.600 0.000 0.000 0.000 0.000
|
|
0.000 0.600 0.000 0.000 0.000
|
|
0.000 0.000 0.600 0.000 0.000
|
|
0.000 0.000 0.000 0.600 0.000
|
|
0.000 0.000 0.000 0.000 0.600
|
|
------------------------ ATOM 2 ------------------------
|
|
Tr[ns( 2)] (up, down, total) = 5.00000 1.00000 6.00000
|
|
Atomic magnetic moment for atom 2 = 4.00000
|
|
SPIN 1
|
|
eigenvalues:
|
|
1.000 1.000 1.000 1.000 1.000
|
|
eigenvectors (columns):
|
|
1.000 0.000 0.000 0.000 0.000
|
|
0.000 1.000 0.000 0.000 0.000
|
|
0.000 0.000 1.000 0.000 0.000
|
|
0.000 0.000 0.000 1.000 0.000
|
|
0.000 0.000 0.000 0.000 1.000
|
|
occupation matrix ns (before diag.):
|
|
1.000 0.000 0.000 0.000 0.000
|
|
0.000 1.000 0.000 0.000 0.000
|
|
0.000 0.000 1.000 0.000 0.000
|
|
0.000 0.000 0.000 1.000 0.000
|
|
0.000 0.000 0.000 0.000 1.000
|
|
SPIN 2
|
|
eigenvalues:
|
|
0.200 0.200 0.200 0.200 0.200
|
|
eigenvectors (columns):
|
|
1.000 0.000 0.000 0.000 0.000
|
|
0.000 1.000 0.000 0.000 0.000
|
|
0.000 0.000 1.000 0.000 0.000
|
|
0.000 0.000 0.000 1.000 0.000
|
|
0.000 0.000 0.000 0.000 1.000
|
|
occupation matrix ns (before diag.):
|
|
0.200 0.000 0.000 0.000 0.000
|
|
0.000 0.200 0.000 0.000 0.000
|
|
0.000 0.000 0.200 0.000 0.000
|
|
0.000 0.000 0.000 0.200 0.000
|
|
0.000 0.000 0.000 0.000 0.200
|
|
|
|
Number of occupied Hubbard levels = 12.0000
|
|
|
|
Atomic wfc used for Hubbard projectors are NOT orthogonalized
|
|
|
|
Starting wfcs are 34 randomized atomic wfcs
|
|
|
|
total cpu time spent up to now is 0.8 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 40.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-02, avg # of iterations = 2.0
|
|
|
|
=================== HUBBARD OCCUPATIONS ===================
|
|
------------------------ ATOM 1 ------------------------
|
|
Tr[ns( 1)] (up, down, total) = 3.89433 4.15000 8.04433
|
|
Atomic magnetic moment for atom 1 = -0.25567
|
|
SPIN 1
|
|
eigenvalues:
|
|
0.483 0.483 0.974 0.977 0.977
|
|
eigenvectors (columns):
|
|
0.370 0.929 -0.000 -0.021 0.006
|
|
0.011 -0.014 0.577 -0.202 0.791
|
|
-0.017 -0.003 0.577 -0.584 -0.571
|
|
-0.929 0.370 -0.000 0.006 0.021
|
|
-0.007 -0.016 -0.577 -0.786 0.220
|
|
occupation matrix ns (before diag.):
|
|
0.483 0.004 0.004 0.000 0.009
|
|
0.004 0.976 -0.001 0.008 0.001
|
|
0.004 -0.001 0.976 -0.008 0.001
|
|
0.000 0.008 -0.008 0.483 -0.000
|
|
0.009 0.001 0.001 -0.000 0.976
|
|
SPIN 2
|
|
eigenvalues:
|
|
0.588 0.588 0.989 0.993 0.993
|
|
eigenvectors (columns):
|
|
0.206 0.978 -0.000 -0.037 0.023
|
|
0.027 -0.024 0.577 0.033 0.815
|
|
-0.034 -0.011 0.577 -0.722 -0.379
|
|
-0.978 0.206 -0.000 0.023 0.037
|
|
-0.007 -0.035 -0.577 -0.689 0.436
|
|
occupation matrix ns (before diag.):
|
|
0.589 0.007 0.007 0.000 0.014
|
|
0.007 0.991 -0.001 0.012 0.001
|
|
0.007 -0.001 0.991 -0.012 0.001
|
|
0.000 0.012 -0.012 0.589 -0.000
|
|
0.014 0.001 0.001 -0.000 0.991
|
|
------------------------ ATOM 2 ------------------------
|
|
Tr[ns( 2)] (up, down, total) = 4.97950 0.26748 5.24699
|
|
Atomic magnetic moment for atom 2 = 4.71202
|
|
SPIN 1
|
|
eigenvalues:
|
|
0.990 0.990 1.000 1.000 1.000
|
|
eigenvectors (columns):
|
|
-0.215 -0.976 -0.020 -0.008 0.000
|
|
-0.013 0.012 -0.136 -0.805 -0.577
|
|
0.017 0.005 -0.629 0.520 -0.577
|
|
0.976 -0.215 0.008 -0.020 -0.000
|
|
0.004 0.017 -0.765 -0.285 0.577
|
|
occupation matrix ns (before diag.):
|
|
0.990 0.000 0.000 0.000 0.000
|
|
0.000 1.000 0.000 0.000 -0.000
|
|
0.000 0.000 1.000 -0.000 -0.000
|
|
0.000 0.000 -0.000 0.990 -0.000
|
|
0.000 -0.000 -0.000 -0.000 1.000
|
|
SPIN 2
|
|
eigenvalues:
|
|
0.031 0.031 0.032 0.086 0.086
|
|
eigenvectors (columns):
|
|
0.013 0.003 -0.000 0.253 0.967
|
|
-0.223 -0.785 -0.577 -0.008 0.008
|
|
-0.569 0.586 -0.577 0.011 0.003
|
|
-0.003 0.013 0.000 -0.967 0.253
|
|
-0.792 -0.200 0.577 0.003 0.011
|
|
occupation matrix ns (before diag.):
|
|
0.086 0.000 0.000 -0.000 0.001
|
|
0.000 0.032 0.000 0.001 -0.000
|
|
0.000 0.000 0.032 -0.001 -0.000
|
|
-0.000 0.001 -0.001 0.086 -0.000
|
|
0.001 -0.000 -0.000 -0.000 0.032
|
|
|
|
Number of occupied Hubbard levels = 13.2913
|
|
|
|
negative rho (up, down): 0.000E+00 5.505E-05
|
|
|
|
total cpu time spent up to now is 1.2 secs
|
|
|
|
total energy = -570.56180376 Ry
|
|
estimated scf accuracy < 2.67206373 Ry
|
|
|
|
total magnetization = 3.97 Bohr mag/cell
|
|
absolute magnetization = 6.71 Bohr mag/cell
|
|
|
|
iteration # 2 ecut= 40.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.07E-03, avg # of iterations = 3.6
|
|
|
|
negative rho (up, down): 0.000E+00 5.916E-05
|
|
|
|
total cpu time spent up to now is 1.6 secs
|
|
|
|
total energy = -569.69749572 Ry
|
|
estimated scf accuracy < 35.11362734 Ry
|
|
|
|
total magnetization = -0.01 Bohr mag/cell
|
|
absolute magnetization = 1.50 Bohr mag/cell
|
|
|
|
iteration # 3 ecut= 40.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.07E-03, avg # of iterations = 3.4
|
|
|
|
negative rho (up, down): 0.000E+00 1.395E-04
|
|
|
|
total cpu time spent up to now is 2.0 secs
|
|
|
|
total energy = -571.37412589 Ry
|
|
estimated scf accuracy < 0.92862443 Ry
|
|
|
|
total magnetization = 4.25 Bohr mag/cell
|
|
absolute magnetization = 6.20 Bohr mag/cell
|
|
|
|
iteration # 4 ecut= 40.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.11E-03, avg # of iterations = 2.1
|
|
|
|
negative rho (up, down): 0.000E+00 1.495E-04
|
|
|
|
total cpu time spent up to now is 2.4 secs
|
|
|
|
total energy = -571.53640030 Ry
|
|
estimated scf accuracy < 0.42145221 Ry
|
|
|
|
total magnetization = 3.91 Bohr mag/cell
|
|
absolute magnetization = 4.38 Bohr mag/cell
|
|
|
|
iteration # 5 ecut= 40.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 9.58E-04, avg # of iterations = 1.2
|
|
|
|
negative rho (up, down): 0.000E+00 4.102E-04
|
|
|
|
total cpu time spent up to now is 2.8 secs
|
|
|
|
total energy = -571.61523254 Ry
|
|
estimated scf accuracy < 0.40982182 Ry
|
|
|
|
total magnetization = 3.98 Bohr mag/cell
|
|
absolute magnetization = 4.32 Bohr mag/cell
|
|
|
|
iteration # 6 ecut= 40.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 9.31E-04, avg # of iterations = 1.4
|
|
|
|
negative rho (up, down): 0.000E+00 3.949E-04
|
|
|
|
total cpu time spent up to now is 3.1 secs
|
|
|
|
total energy = -571.64848155 Ry
|
|
estimated scf accuracy < 0.23341799 Ry
|
|
|
|
total magnetization = 4.00 Bohr mag/cell
|
|
absolute magnetization = 4.04 Bohr mag/cell
|
|
|
|
iteration # 7 ecut= 40.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.30E-04, avg # of iterations = 1.0
|
|
|
|
negative rho (up, down): 0.000E+00 2.382E-04
|
|
|
|
total cpu time spent up to now is 3.5 secs
|
|
|
|
total energy = -571.64076322 Ry
|
|
estimated scf accuracy < 0.12991980 Ry
|
|
|
|
total magnetization = 4.00 Bohr mag/cell
|
|
absolute magnetization = 4.07 Bohr mag/cell
|
|
|
|
iteration # 8 ecut= 40.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.95E-04, avg # of iterations = 2.1
|
|
|
|
negative rho (up, down): 0.000E+00 2.114E-04
|
|
|
|
total cpu time spent up to now is 3.9 secs
|
|
|
|
total energy = -571.66084419 Ry
|
|
estimated scf accuracy < 0.01794489 Ry
|
|
|
|
total magnetization = 4.00 Bohr mag/cell
|
|
absolute magnetization = 4.19 Bohr mag/cell
|
|
|
|
iteration # 9 ecut= 40.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.08E-05, avg # of iterations = 2.4
|
|
|
|
negative rho (up, down): 0.000E+00 2.122E-04
|
|
|
|
total cpu time spent up to now is 4.2 secs
|
|
|
|
total energy = -571.66557181 Ry
|
|
estimated scf accuracy < 0.01675294 Ry
|
|
|
|
total magnetization = 4.00 Bohr mag/cell
|
|
absolute magnetization = 4.26 Bohr mag/cell
|
|
|
|
iteration # 10 ecut= 40.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.81E-05, avg # of iterations = 1.0
|
|
|
|
negative rho (up, down): 0.000E+00 1.725E-04
|
|
|
|
total cpu time spent up to now is 4.6 secs
|
|
|
|
total energy = -571.66648644 Ry
|
|
estimated scf accuracy < 0.01778543 Ry
|
|
|
|
total magnetization = 4.00 Bohr mag/cell
|
|
absolute magnetization = 4.24 Bohr mag/cell
|
|
|
|
iteration # 11 ecut= 40.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.81E-05, avg # of iterations = 1.1
|
|
|
|
negative rho (up, down): 0.000E+00 1.649E-04
|
|
|
|
total cpu time spent up to now is 5.0 secs
|
|
|
|
total energy = -571.66212417 Ry
|
|
estimated scf accuracy < 0.00993765 Ry
|
|
|
|
total magnetization = 4.00 Bohr mag/cell
|
|
absolute magnetization = 4.32 Bohr mag/cell
|
|
|
|
iteration # 12 ecut= 40.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.26E-05, avg # of iterations = 1.4
|
|
|
|
negative rho (up, down): 0.000E+00 1.568E-04
|
|
|
|
total cpu time spent up to now is 5.3 secs
|
|
|
|
total energy = -571.65242759 Ry
|
|
estimated scf accuracy < 0.00841703 Ry
|
|
|
|
total magnetization = 4.00 Bohr mag/cell
|
|
absolute magnetization = 4.15 Bohr mag/cell
|
|
|
|
iteration # 13 ecut= 40.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.91E-05, avg # of iterations = 2.6
|
|
|
|
negative rho (up, down): 0.000E+00 1.561E-04
|
|
|
|
total cpu time spent up to now is 5.8 secs
|
|
|
|
total energy = -571.66065735 Ry
|
|
estimated scf accuracy < 0.00207220 Ry
|
|
|
|
total magnetization = 4.00 Bohr mag/cell
|
|
absolute magnetization = 4.03 Bohr mag/cell
|
|
|
|
iteration # 14 ecut= 40.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.71E-06, avg # of iterations = 1.2
|
|
|
|
negative rho (up, down): 0.000E+00 1.572E-04
|
|
|
|
total cpu time spent up to now is 6.1 secs
|
|
|
|
total energy = -571.66338668 Ry
|
|
estimated scf accuracy < 0.00169921 Ry
|
|
|
|
total magnetization = 4.00 Bohr mag/cell
|
|
absolute magnetization = 4.03 Bohr mag/cell
|
|
|
|
iteration # 15 ecut= 40.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.86E-06, avg # of iterations = 1.9
|
|
|
|
negative rho (up, down): 0.000E+00 1.568E-04
|
|
|
|
total cpu time spent up to now is 6.5 secs
|
|
|
|
total energy = -571.66365062 Ry
|
|
estimated scf accuracy < 0.00053423 Ry
|
|
|
|
total magnetization = 4.00 Bohr mag/cell
|
|
absolute magnetization = 4.04 Bohr mag/cell
|
|
|
|
iteration # 16 ecut= 40.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.21E-06, avg # of iterations = 1.5
|
|
|
|
negative rho (up, down): 0.000E+00 1.546E-04
|
|
|
|
total cpu time spent up to now is 6.9 secs
|
|
|
|
total energy = -571.66382475 Ry
|
|
estimated scf accuracy < 0.00019155 Ry
|
|
|
|
total magnetization = 4.00 Bohr mag/cell
|
|
absolute magnetization = 4.04 Bohr mag/cell
|
|
|
|
iteration # 17 ecut= 40.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.35E-07, avg # of iterations = 2.5
|
|
|
|
negative rho (up, down): 0.000E+00 1.531E-04
|
|
|
|
total cpu time spent up to now is 7.3 secs
|
|
|
|
total energy = -571.66442754 Ry
|
|
estimated scf accuracy < 0.00002816 Ry
|
|
|
|
total magnetization = 4.00 Bohr mag/cell
|
|
absolute magnetization = 4.04 Bohr mag/cell
|
|
|
|
iteration # 18 ecut= 40.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.40E-08, avg # of iterations = 2.9
|
|
|
|
negative rho (up, down): 0.000E+00 1.531E-04
|
|
|
|
total cpu time spent up to now is 7.7 secs
|
|
|
|
total energy = -571.66455652 Ry
|
|
estimated scf accuracy < 0.00001207 Ry
|
|
|
|
total magnetization = 4.00 Bohr mag/cell
|
|
absolute magnetization = 4.04 Bohr mag/cell
|
|
|
|
iteration # 19 ecut= 40.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.74E-08, avg # of iterations = 1.9
|
|
|
|
negative rho (up, down): 0.000E+00 1.532E-04
|
|
|
|
total cpu time spent up to now is 8.1 secs
|
|
|
|
total energy = -571.66464105 Ry
|
|
estimated scf accuracy < 0.00000282 Ry
|
|
|
|
total magnetization = 4.00 Bohr mag/cell
|
|
absolute magnetization = 4.04 Bohr mag/cell
|
|
|
|
iteration # 20 ecut= 40.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.42E-09, avg # of iterations = 2.5
|
|
|
|
negative rho (up, down): 0.000E+00 1.533E-04
|
|
|
|
total cpu time spent up to now is 8.5 secs
|
|
|
|
total energy = -571.66467854 Ry
|
|
estimated scf accuracy < 0.00000146 Ry
|
|
|
|
total magnetization = 4.00 Bohr mag/cell
|
|
absolute magnetization = 4.04 Bohr mag/cell
|
|
|
|
iteration # 21 ecut= 40.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.33E-09, avg # of iterations = 2.6
|
|
|
|
negative rho (up, down): 0.000E+00 1.533E-04
|
|
|
|
total cpu time spent up to now is 8.9 secs
|
|
|
|
total energy = -571.66469348 Ry
|
|
estimated scf accuracy < 0.00000058 Ry
|
|
|
|
total magnetization = 4.00 Bohr mag/cell
|
|
absolute magnetization = 4.04 Bohr mag/cell
|
|
|
|
iteration # 22 ecut= 40.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.33E-09, avg # of iterations = 2.2
|
|
|
|
negative rho (up, down): 0.000E+00 1.533E-04
|
|
|
|
total cpu time spent up to now is 9.3 secs
|
|
|
|
total energy = -571.66470312 Ry
|
|
estimated scf accuracy < 0.00000011 Ry
|
|
|
|
total magnetization = 4.00 Bohr mag/cell
|
|
absolute magnetization = 4.04 Bohr mag/cell
|
|
|
|
iteration # 23 ecut= 40.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.59E-10, avg # of iterations = 2.8
|
|
|
|
negative rho (up, down): 0.000E+00 1.533E-04
|
|
|
|
total cpu time spent up to now is 9.7 secs
|
|
|
|
total energy = -571.66470696 Ry
|
|
estimated scf accuracy < 0.00000002 Ry
|
|
|
|
total magnetization = 4.00 Bohr mag/cell
|
|
absolute magnetization = 4.04 Bohr mag/cell
|
|
|
|
iteration # 24 ecut= 40.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.92E-11, avg # of iterations = 2.5
|
|
|
|
negative rho (up, down): 0.000E+00 1.533E-04
|
|
|
|
total cpu time spent up to now is 10.1 secs
|
|
|
|
total energy = -571.66470847 Ry
|
|
estimated scf accuracy < 0.00000001 Ry
|
|
|
|
total magnetization = 4.00 Bohr mag/cell
|
|
absolute magnetization = 4.04 Bohr mag/cell
|
|
|
|
iteration # 25 ecut= 40.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.49E-11, avg # of iterations = 2.4
|
|
|
|
negative rho (up, down): 0.000E+00 1.533E-04
|
|
|
|
total cpu time spent up to now is 10.5 secs
|
|
|
|
total energy = -571.66470918 Ry
|
|
estimated scf accuracy < 2.7E-09 Ry
|
|
|
|
total magnetization = 4.00 Bohr mag/cell
|
|
absolute magnetization = 4.04 Bohr mag/cell
|
|
|
|
iteration # 26 ecut= 40.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.02E-12, avg # of iterations = 2.4
|
|
|
|
negative rho (up, down): 0.000E+00 1.533E-04
|
|
|
|
total cpu time spent up to now is 10.9 secs
|
|
|
|
total energy = -571.66470956 Ry
|
|
estimated scf accuracy < 1.5E-09 Ry
|
|
|
|
total magnetization = 4.00 Bohr mag/cell
|
|
absolute magnetization = 4.04 Bohr mag/cell
|
|
|
|
iteration # 27 ecut= 40.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.39E-12, avg # of iterations = 2.4
|
|
|
|
negative rho (up, down): 0.000E+00 1.533E-04
|
|
|
|
total cpu time spent up to now is 11.4 secs
|
|
|
|
total energy = -571.66470972 Ry
|
|
estimated scf accuracy < 5.3E-10 Ry
|
|
|
|
total magnetization = 4.00 Bohr mag/cell
|
|
absolute magnetization = 4.04 Bohr mag/cell
|
|
|
|
iteration # 28 ecut= 40.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.21E-12, avg # of iterations = 2.6
|
|
|
|
negative rho (up, down): 0.000E+00 1.533E-04
|
|
|
|
total cpu time spent up to now is 11.8 secs
|
|
|
|
total energy = -571.66470980 Ry
|
|
estimated scf accuracy < 3.5E-10 Ry
|
|
|
|
total magnetization = 4.00 Bohr mag/cell
|
|
absolute magnetization = 4.04 Bohr mag/cell
|
|
|
|
iteration # 29 ecut= 40.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.04E-13, avg # of iterations = 2.5
|
|
|
|
negative rho (up, down): 0.000E+00 1.533E-04
|
|
|
|
Magnetic moment per site (integrated on atomic sphere of radius R)
|
|
atom 1 (R=0.206) charge= 13.6401 magn= 0.1780
|
|
atom 2 (R=0.206) charge= 13.5339 magn= 3.4903
|
|
atom 3 (R=0.206) charge= 5.8775 magn= 0.0357
|
|
atom 4 (R=0.206) charge= 5.8775 magn= 0.0357
|
|
|
|
total cpu time spent up to now is 12.2 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
=================== HUBBARD OCCUPATIONS ===================
|
|
------------------------ ATOM 1 ------------------------
|
|
Tr[ns( 1)] (up, down, total) = 3.57735 3.36668 6.94403
|
|
Atomic magnetic moment for atom 1 = 0.21068
|
|
SPIN 1
|
|
eigenvalues:
|
|
0.297 0.297 0.994 0.995 0.995
|
|
eigenvectors (columns):
|
|
0.289 0.957 -0.000 -0.002 0.001
|
|
-0.002 -0.000 0.577 -0.136 0.805
|
|
0.001 -0.001 0.577 -0.629 -0.520
|
|
0.957 -0.289 0.000 0.001 0.002
|
|
-0.001 -0.002 -0.577 -0.765 0.285
|
|
occupation matrix ns (before diag.):
|
|
0.297 0.001 0.001 0.000 0.001
|
|
0.001 0.995 -0.000 0.001 0.000
|
|
0.001 -0.000 0.995 -0.001 0.000
|
|
0.000 0.001 -0.001 0.297 -0.000
|
|
0.001 0.000 0.000 -0.000 0.995
|
|
SPIN 2
|
|
eigenvalues:
|
|
0.205 0.205 0.984 0.984 0.989
|
|
eigenvectors (columns):
|
|
0.187 0.982 0.007 0.003 0.000
|
|
-0.005 0.004 -0.104 -0.810 -0.577
|
|
0.006 0.002 -0.649 0.495 -0.577
|
|
-0.982 0.187 -0.003 0.007 -0.000
|
|
0.001 0.006 -0.753 -0.315 0.577
|
|
occupation matrix ns (before diag.):
|
|
0.205 -0.002 -0.002 0.000 -0.005
|
|
-0.002 0.986 0.002 -0.004 -0.002
|
|
-0.002 0.002 0.986 0.004 -0.002
|
|
0.000 -0.004 0.004 0.205 -0.000
|
|
-0.005 -0.002 -0.002 -0.000 0.986
|
|
------------------------ ATOM 2 ------------------------
|
|
Tr[ns( 2)] (up, down, total) = 4.98838 1.51056 6.49895
|
|
Atomic magnetic moment for atom 2 = 3.47782
|
|
SPIN 1
|
|
eigenvalues:
|
|
0.994 0.994 1.000 1.000 1.000
|
|
eigenvectors (columns):
|
|
0.282 0.950 -0.134 -0.025 0.000
|
|
0.077 -0.081 -0.271 -0.762 -0.577
|
|
-0.108 -0.026 -0.524 0.616 -0.577
|
|
-0.950 0.282 0.025 -0.134 -0.000
|
|
-0.032 -0.107 -0.796 -0.146 0.577
|
|
occupation matrix ns (before diag.):
|
|
0.994 0.000 0.000 0.000 0.001
|
|
0.000 1.000 0.000 0.001 -0.000
|
|
0.000 0.000 1.000 -0.001 -0.000
|
|
0.000 0.001 -0.001 0.994 -0.000
|
|
0.001 -0.000 -0.000 -0.000 1.000
|
|
SPIN 2
|
|
eigenvalues:
|
|
0.071 0.148 0.148 0.571 0.571
|
|
eigenvectors (columns):
|
|
0.000 -0.025 0.940 0.208 -0.268
|
|
0.577 -0.244 0.132 0.291 0.711
|
|
0.577 0.236 0.145 -0.761 -0.104
|
|
-0.000 -0.940 -0.025 -0.268 -0.208
|
|
-0.577 -0.007 0.277 -0.470 0.607
|
|
occupation matrix ns (before diag.):
|
|
0.197 -0.055 -0.055 0.000 -0.110
|
|
-0.055 0.372 -0.151 -0.095 0.151
|
|
-0.055 -0.151 0.372 0.095 0.151
|
|
0.000 -0.095 0.095 0.197 -0.000
|
|
-0.110 0.151 0.151 -0.000 0.372
|
|
|
|
Number of occupied Hubbard levels = 13.4430
|
|
|
|
------ SPIN UP ------------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 1141 PWs) bands (ev):
|
|
|
|
-76.7630 -73.1808 -42.7463 -42.6603 -42.6603 -39.1698 -39.1537 -39.1537
|
|
-6.1480 -4.9536 4.8251 6.4743 6.4743 8.4888 8.7277 8.7277
|
|
10.6896 10.7005 10.7005 10.7807 10.7807 12.1614 12.1614 12.3070
|
|
14.5040 15.4035
|
|
|
|
k =-0.7500 0.2500 0.2500 ( 1168 PWs) bands (ev):
|
|
|
|
-76.7595 -73.1743 -42.7544 -42.6982 -42.6809 -39.1999 -39.1776 -39.1754
|
|
-5.2562 -4.8832 6.0186 6.2669 6.8419 6.8810 8.0071 8.3460
|
|
8.9976 9.1844 9.9365 11.2892 11.6839 11.8183 12.6387 12.8164
|
|
15.1942 15.1977
|
|
|
|
k =-0.5000-0.5000 0.5000 ( 1168 PWs) bands (ev):
|
|
|
|
-76.7601 -73.1771 -42.7608 -42.6963 -42.6802 -39.1959 -39.1820 -39.1741
|
|
-5.1709 -4.9558 5.1494 6.5916 6.8144 7.2845 7.7442 8.9673
|
|
9.2485 9.5835 9.5916 11.1568 11.2407 12.0023 12.6758 12.7824
|
|
15.5221 15.6281
|
|
|
|
k =-0.2500-0.2500-0.2500 ( 1160 PWs) bands (ev):
|
|
|
|
-76.7620 -73.1785 -42.7636 -42.6676 -42.6676 -39.1868 -39.1606 -39.1606
|
|
-5.6471 -5.5599 5.9574 6.5943 6.5943 7.7322 8.7884 8.7884
|
|
9.4590 9.5744 9.5744 12.0352 12.0352 12.0541 12.0541 12.1504
|
|
15.1290 15.1290
|
|
|
|
------ SPIN DOWN ----------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 1141 PWs) bands (ev):
|
|
|
|
-72.9438 -72.3287 -38.9651 -38.9129 -38.9129 -38.3548 -38.3337 -38.3337
|
|
-6.0462 -4.8794 6.2513 9.3939 9.3939 10.7561 10.7783 10.7783
|
|
12.0295 12.0295 12.2301 13.8119 13.8119 14.9150 15.2132 15.2132
|
|
16.5702 17.5322
|
|
|
|
k =-0.7500 0.2500 0.2500 ( 1168 PWs) bands (ev):
|
|
|
|
-72.9427 -72.3236 -38.9677 -38.9530 -38.9334 -38.3814 -38.3604 -38.3551
|
|
-4.7622 -4.6838 6.9689 7.2455 8.5536 9.0194 9.3825 9.5124
|
|
11.8221 12.8316 12.9643 13.6230 14.5134 15.8721 15.9017 16.8030
|
|
17.1348 17.2329
|
|
|
|
k =-0.5000-0.5000 0.5000 ( 1168 PWs) bands (ev):
|
|
|
|
-72.9411 -72.3242 -38.9760 -38.9549 -38.9330 -38.3797 -38.3658 -38.3544
|
|
-4.8796 -4.5545 6.1043 7.4157 9.2335 9.3278 9.6829 9.6922
|
|
11.1920 12.8252 12.8985 13.9955 14.4064 15.6832 15.8985 16.8491
|
|
17.5127 17.5942
|
|
|
|
k =-0.2500-0.2500-0.2500 ( 1160 PWs) bands (ev):
|
|
|
|
-72.9473 -72.3271 -38.9786 -38.9192 -38.9192 -38.3711 -38.3405 -38.3405
|
|
-5.5283 -5.4851 7.8234 8.2537 9.8000 9.8000 10.1341 10.1341
|
|
12.2029 12.2029 12.2640 13.6792 13.6792 15.7823 15.7823 16.2282
|
|
17.0633 17.0633
|
|
|
|
the Fermi energy is 13.9642 ev
|
|
|
|
! total energy = -571.66470988 Ry
|
|
estimated scf accuracy < 8.3E-11 Ry
|
|
smearing contrib. (-TS) = -0.00121567 Ry
|
|
internal energy E=F+TS = -571.66349420 Ry
|
|
|
|
The total energy is F=E-TS. E is the sum of the following terms:
|
|
one-electron contribution = -270.50146476 Ry
|
|
hartree contribution = 160.04880300 Ry
|
|
xc contribution = -83.76104682 Ry
|
|
ewald contribution = -378.02403896 Ry
|
|
Hubbard energy = 0.57425334 Ry
|
|
|
|
total magnetization = 4.00 Bohr mag/cell
|
|
absolute magnetization = 4.04 Bohr mag/cell
|
|
|
|
convergence has been achieved in 29 iterations
|
|
|
|
negative rho (up, down): 0.000E+00 1.533E-04
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00000000 -0.00000000 -0.00000000
|
|
atom 2 type 2 force = 0.00000000 0.00000000 0.00000000
|
|
atom 3 type 3 force = 0.03446753 0.03446753 0.03446753
|
|
atom 4 type 3 force = -0.03446753 -0.03446753 -0.03446753
|
|
|
|
Total force = 0.084428 Total SCF correction = 0.000004
|
|
|
|
|
|
Computing stress (Cartesian axis) and pressure
|
|
|
|
|
|
negative rho (up, down): 0.000E+00 1.533E-04
|
|
total stress (Ry/bohr**3) (kbar) P= -337.87
|
|
-0.00229677 -0.00032541 -0.00032541 -337.87 -47.87 -47.87
|
|
-0.00032541 -0.00229677 -0.00032541 -47.87 -337.87 -47.87
|
|
-0.00032541 -0.00032541 -0.00229677 -47.87 -47.87 -337.87
|
|
|
|
|
|
Writing all to output data dir ./pwscf.save/
|
|
|
|
init_run : 0.54s CPU 0.61s WALL ( 1 calls)
|
|
electrons : 11.26s CPU 11.43s WALL ( 1 calls)
|
|
forces : 0.13s CPU 0.16s WALL ( 1 calls)
|
|
stress : 0.39s CPU 0.39s WALL ( 1 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.13s CPU 0.14s WALL ( 1 calls)
|
|
potinit : 0.06s CPU 0.08s WALL ( 1 calls)
|
|
hinit0 : 0.27s CPU 0.31s WALL ( 1 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 6.31s CPU 6.42s WALL ( 29 calls)
|
|
sum_band : 2.80s CPU 2.83s WALL ( 29 calls)
|
|
v_of_rho : 1.34s CPU 1.38s WALL ( 30 calls)
|
|
newd : 0.71s CPU 0.71s WALL ( 30 calls)
|
|
mix_rho : 0.10s CPU 0.10s WALL ( 29 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.06s CPU 0.06s WALL ( 512 calls)
|
|
init_us_2:cp : 0.05s CPU 0.06s WALL ( 512 calls)
|
|
cegterg : 6.10s CPU 6.20s WALL ( 232 calls)
|
|
|
|
Called by *egterg:
|
|
cdiaghg : 0.57s CPU 0.58s WALL ( 729 calls)
|
|
h_psi : 5.37s CPU 5.47s WALL ( 737 calls)
|
|
s_psi : 0.05s CPU 0.06s WALL ( 761 calls)
|
|
g_psi : 0.01s CPU 0.02s WALL ( 497 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:calbec : 0.06s CPU 0.06s WALL ( 737 calls)
|
|
vloc_psi : 5.21s CPU 5.31s WALL ( 737 calls)
|
|
add_vuspsi : 0.05s CPU 0.05s WALL ( 737 calls)
|
|
vhpsi : 0.04s CPU 0.04s WALL ( 737 calls)
|
|
|
|
General routines
|
|
calbec : 0.17s CPU 0.17s WALL ( 3626 calls)
|
|
fft : 0.41s CPU 0.48s WALL ( 788 calls)
|
|
ffts : 0.03s CPU 0.03s WALL ( 118 calls)
|
|
fftw : 5.63s CPU 5.73s WALL ( 33696 calls)
|
|
interpolate : 0.05s CPU 0.05s WALL ( 60 calls)
|
|
davcio : 0.00s CPU 0.00s WALL ( 8 calls)
|
|
|
|
Parallel routines
|
|
|
|
Hubbard U routines
|
|
new_ns : 0.02s CPU 0.02s WALL ( 29 calls)
|
|
vhpsi : 0.04s CPU 0.04s WALL ( 737 calls)
|
|
force_hub : 0.03s CPU 0.05s WALL ( 1 calls)
|
|
stres_hub : 0.07s CPU 0.07s WALL ( 1 calls)
|
|
|
|
PWSCF : 12.49s CPU 12.76s WALL
|
|
|
|
|
|
This run was terminated on: 15:22:25 13Jul2022
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|