[QE-users] Possible bug in the magnetization report in xml file
Abdul Muhaymin
abdul.muhaymin at bilkent.edu.tr
Fri Aug 15 11:56:34 CEST 2025
Hello,
I want to report a possible bug about the magnetization in the xml
files. For an example, in the SCF output file, I am getting correct
total magnetization = 1 mu_B/cell and absolute magnetization = 1.18
mu_B/cell. However, in the OUTDIR/PREFIX.xml and in the
OUTDIR/PREFIX/save/data-file-schema.xml - in these two files the total
magnetization is given as 2 while absolute magnetization is given as 0
(this is incorrect).
data-file-scheme.xml:
<magnetization>
<lsda>true</lsda>
<noncolin>false</noncolin>
<spinorbit>false</spinorbit>
<total>2.000000000000038E+000</total>
<absolute>0.000000000000000E+000</absolute>
</magnetization>
scf.out:
! total energy = -4732.89719036 Ry
estimated scf accuracy < 7.7E-09 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.18 Bohr mag/cell
This is not an isolated case. In almost all calculations, this mismatch
of magnetization between the output file and the xml files happens. I am
using QE v7.4.1. This creates problem for post-processing codes such as
WEST code which reads the total magnetization from the xml output to
apply quasiparticle corrections and so on. I attached the output files.
When I inspected my previous calculation, I noticed that this problem
didn't occur in v7.2.
Sincerely,
Abdul Muhaymin
Graduate student, Institute of Material Science and Nanotechnology
Bilkent University, Ankara
-------------- next part --------------
&CONTROL
calculation = 'scf'
outdir = './out/'
prefix = 'Cu_vac_in_MgO_qp2'
pseudo_dir = '/gpfs/projects/***/pseudo/sg15/'
disk_io = 'low'
verbosity = 'high'
/
&SYSTEM
ecutwfc = 125
ibrav = 1
a = 8.51080106037294
nat = 63
ntyp = 3
occupations = 'fixed'
nbnd = 300
nspin = 2
tot_magnetization = 1
tot_charge = 2
/
&ELECTRONS
conv_thr = 1d-08
/
ATOMIC_SPECIES
Mg 24.305 Mg_ONCV_PBE-1.2.upf
O 15.9994 O_ONCV_PBE-1.2.upf
Cu 63.546 Cu_ONCV_PBE-1.2.upf
K_POINTS automatic
4 4 4 0 0 0
ATOMIC_POSITIONS crystal
Cu 0.0000000000 0.0000000000 0.0013656447
Mg -0.0000000000 0.2672778052 0.2498377035
Mg 0.2672778052 0.0000000000 0.2498377035
Mg 0.2499415857 0.2499415857 -0.0004284214
O 0.0000000000 0.2415782966 0.0051523784
O 0.2415782966 -0.0000000000 0.0051523784
O 0.2448365571 0.2448365571 0.2490444703
Mg 0.0000000000 0.0000000000 0.5176338247
Mg 0.0000000000 0.2481784965 0.7509825424
Mg 0.2481784965 0.0000000000 0.7509825424
Mg 0.2498207044 0.2498207044 0.4998408989
O 0.0000000000 0.0000000000 0.7472293439
O -0.0000000000 0.2447554727 0.4935526825
O 0.2447554727 0.0000000000 0.4935526825
O 0.2483612399 0.2483612399 0.7503944584
Mg 0.0000000000 0.5000000000 -0.0031242704
Mg 0.0000000000 0.7327221948 0.2498377035
Mg 0.2521664506 0.5000000000 0.2499292407
Mg 0.2499415857 0.7500584143 -0.0004284214
O 0.0000000000 0.5000000000 0.2474726995
O 0.0000000000 0.7584217034 0.0051523784
O 0.2473466907 0.5000000000 0.0010932277
O 0.2448365571 0.7551634429 0.2490444703
Mg 0.0000000000 0.5000000000 0.5027840502
Mg 0.0000000000 0.7518215035 0.7509825424
Mg 0.2504990328 0.5000000000 0.7494505202
Mg 0.2498207044 0.7501792956 0.4998408989
O 0.0000000000 0.5000000000 0.7512601182
O 0.0000000000 0.7552445273 0.4935526825
O 0.2482995521 0.5000000000 0.4982326400
O 0.2483612399 0.7516387601 0.7503944584
Mg 0.5000000000 0.0000000000 -0.0031242704
Mg 0.5000000000 0.2521664506 0.2499292407
Mg 0.7327221948 -0.0000000000 0.2498377035
Mg 0.7500584143 0.2499415857 -0.0004284214
O 0.5000000000 0.0000000000 0.2474726995
O 0.5000000000 0.2473466907 0.0010932277
O 0.7584217034 -0.0000000000 0.0051523784
O 0.7551634429 0.2448365571 0.2490444703
Mg 0.5000000000 0.0000000000 0.5027840502
Mg 0.5000000000 0.2504990328 0.7494505202
Mg 0.7518215035 -0.0000000000 0.7509825424
Mg 0.7501792956 0.2498207044 0.4998408989
O 0.5000000000 0.0000000000 0.7512601182
O 0.5000000000 0.2482995521 0.4982326400
O 0.7552445273 0.0000000000 0.4935526825
O 0.7516387601 0.2483612399 0.7503944584
Mg 0.5000000000 0.5000000000 -0.0016058053
Mg 0.5000000000 0.7478335494 0.2499292407
Mg 0.7478335494 0.5000000000 0.2499292407
Mg 0.7500584143 0.7500584143 -0.0004284214
O 0.5000000000 0.5000000000 0.2490998924
O 0.5000000000 0.7526533093 0.0010932277
O 0.7526533093 0.5000000000 0.0010932277
O 0.7551634429 0.7551634429 0.2490444703
Mg 0.5000000000 0.5000000000 0.5009920709
Mg 0.5000000000 0.7495009672 0.7494505202
Mg 0.7495009672 0.5000000000 0.7494505202
Mg 0.7501792956 0.7501792956 0.4998408989
O 0.5000000000 0.5000000000 0.7501704670
O 0.5000000000 0.7517004479 0.4982326400
O 0.7517004479 0.5000000000 0.4982326400
O 0.7516387601 0.7516387601 0.7503944584
-------------- next part --------------
Program PWSCF v.7.4.1 starts on 16May2025 at 12:58:55
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 672 processors
MPI processes distributed on 6 nodes
214340 MiB available memory on the printing compute node when the environment starts
Reading input from 1.scf.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 setup:
the system is metallic, specify occupations
K-points division: npool = 6
R & G space division: proc/nbgrp/npool/nimage = 112
Subspace diagonalization in iterative solution of the eigenvalue problem:
one sub-group per band group will be used
custom distributed-memory algorithm (size of sub-group: 3* 3 procs)
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 91 91 24 7007 7007 958
Max 92 92 25 7016 7016 965
Sum 10277 10277 2733 785383 785383 107591
Using Slab Decomposition
bravais-lattice index = 1
lattice parameter (alat) = 16.0831 a.u.
unit-cell volume = 4160.1397 (a.u.)^3
number of atoms/cell = 63
number of atomic types = 3
number of electrons = 513.00 (up: 257.00, down: 256.00)
number of Kohn-Sham states= 300
kinetic-energy cutoff = 125.0000 Ry
charge density cutoff = 500.0000 Ry
scf convergence threshold = 1.0E-08
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation= PBE
( 1 4 3 4 0 0 0)
celldm(1)= 16.083083 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 Mg read from file:
/gpfs/projects/etur37/pseudo/sg15/Mg_ONCV_PBE-1.2.upf
MD5 check sum: 330956729b1f868fdecd9f5113f6a961
Pseudo is Norm-conserving, Zval = 10.0
Generated using ONCVPSP code by D. R. Hamann
Using radial grid of 602 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
PseudoPot. # 2 for O read from file:
/gpfs/projects/etur37/pseudo/sg15/O_ONCV_PBE-1.2.upf
MD5 check sum: e36c48deb68f4e355fffe4602be2c42c
Pseudo is Norm-conserving, Zval = 6.0
Generated using ONCVPSP code by D. R. Hamann
Using radial grid of 602 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
PseudoPot. # 3 for Cu read from file:
/gpfs/projects/etur37/pseudo/sg15/Cu_ONCV_PBE-1.2.upf
MD5 check sum: 80213f8971cc881d9b4c24e0a73cd931
Pseudo is Norm-conserving, Zval = 19.0
Generated using ONCVPSP code by D. R. Hamann
Using radial grid of 602 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
atomic species valence mass pseudopotential
Mg 10.00 24.30500 Mg( 1.00)
O 6.00 15.99940 O ( 1.00)
Cu 19.00 63.54600 Cu( 1.00)
Starting magnetic structure
atomic species magnetization
Mg 0.000
O 0.000
Cu 0.000
8 Sym. Ops. (no inversion) found
s frac. trans.
isym = 1 identity
cryst. s( 1) = ( 1 0 0 )
( 0 1 0 )
( 0 0 1 )
cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 2 180 deg rotation - cart. axis [0,0,1]
cryst. s( 2) = ( -1 0 0 )
( 0 -1 0 )
( 0 0 1 )
cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 3 90 deg rotation - cart. axis [0,0,-1]
cryst. s( 3) = ( 0 -1 0 )
( 1 0 0 )
( 0 0 1 )
cart. s( 3) = ( 0.0000000 1.0000000 0.0000000 )
( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 4 90 deg rotation - cart. axis [0,0,1]
cryst. s( 4) = ( 0 1 0 )
( -1 0 0 )
( 0 0 1 )
cart. s( 4) = ( 0.0000000 -1.0000000 0.0000000 )
( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 5 inv. 180 deg rotation - cart. axis [0,1,0]
cryst. s( 5) = ( 1 0 0 )
( 0 -1 0 )
( 0 0 1 )
cart. s( 5) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 6 inv. 180 deg rotation - cart. axis [1,0,0]
cryst. s( 6) = ( -1 0 0 )
( 0 1 0 )
( 0 0 1 )
cart. s( 6) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 7 inv. 180 deg rotation - cart. axis [1,1,0]
cryst. s( 7) = ( 0 -1 0 )
( -1 0 0 )
( 0 0 1 )
cart. s( 7) = ( 0.0000000 -1.0000000 0.0000000 )
( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 8 inv. 180 deg rotation - cart. axis [1,-1,0]
cryst. s( 8) = ( 0 1 0 )
( 1 0 0 )
( 0 0 1 )
cart. s( 8) = ( 0.0000000 1.0000000 0.0000000 )
( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
point group C_4v (4mm)
there are 5 classes
the character table:
E 2C4 C2 2s_v 2s_d
A_1 1.00 1.00 1.00 1.00 1.00
A_2 1.00 1.00 1.00 -1.00 -1.00
B_1 1.00 -1.00 1.00 1.00 -1.00
B_2 1.00 -1.00 1.00 -1.00 1.00
E 2.00 0.00 -2.00 0.00 0.00
the symmetry operations in each class and the name of the first element:
E 1
identity
2C4 3 4
90 deg rotation - cart. axis [0,0,-1]
C2 2
180 deg rotation - cart. axis [0,0,1]
2s_v 5 6
inv. 180 deg rotation - cart. axis [0,1,0]
2s_d 7 8
inv. 180 deg rotation - cart. axis [1,1,0]
Cartesian axes
site n. atom positions (alat units)
1 Cu tau( 1) = ( 0.0000000 0.0000000 0.0013656 )
2 Mg tau( 2) = ( 0.0000000 0.2672778 0.2498377 )
3 Mg tau( 3) = ( 0.2672778 0.0000000 0.2498377 )
4 Mg tau( 4) = ( 0.2499416 0.2499416 -0.0004284 )
5 O tau( 5) = ( 0.0000000 0.2415783 0.0051524 )
6 O tau( 6) = ( 0.2415783 0.0000000 0.0051524 )
7 O tau( 7) = ( 0.2448366 0.2448366 0.2490445 )
8 Mg tau( 8) = ( 0.0000000 0.0000000 0.5176338 )
9 Mg tau( 9) = ( 0.0000000 0.2481785 0.7509825 )
10 Mg tau( 10) = ( 0.2481785 0.0000000 0.7509825 )
11 Mg tau( 11) = ( 0.2498207 0.2498207 0.4998409 )
12 O tau( 12) = ( 0.0000000 0.0000000 0.7472293 )
13 O tau( 13) = ( 0.0000000 0.2447555 0.4935527 )
14 O tau( 14) = ( 0.2447555 0.0000000 0.4935527 )
15 O tau( 15) = ( 0.2483612 0.2483612 0.7503945 )
16 Mg tau( 16) = ( 0.0000000 0.5000000 -0.0031243 )
17 Mg tau( 17) = ( 0.0000000 0.7327222 0.2498377 )
18 Mg tau( 18) = ( 0.2521665 0.5000000 0.2499292 )
19 Mg tau( 19) = ( 0.2499416 0.7500584 -0.0004284 )
20 O tau( 20) = ( 0.0000000 0.5000000 0.2474727 )
21 O tau( 21) = ( 0.0000000 0.7584217 0.0051524 )
22 O tau( 22) = ( 0.2473467 0.5000000 0.0010932 )
23 O tau( 23) = ( 0.2448366 0.7551634 0.2490445 )
24 Mg tau( 24) = ( 0.0000000 0.5000000 0.5027841 )
25 Mg tau( 25) = ( 0.0000000 0.7518215 0.7509825 )
26 Mg tau( 26) = ( 0.2504990 0.5000000 0.7494505 )
27 Mg tau( 27) = ( 0.2498207 0.7501793 0.4998409 )
28 O tau( 28) = ( 0.0000000 0.5000000 0.7512601 )
29 O tau( 29) = ( 0.0000000 0.7552445 0.4935527 )
30 O tau( 30) = ( 0.2482996 0.5000000 0.4982326 )
31 O tau( 31) = ( 0.2483612 0.7516388 0.7503945 )
32 Mg tau( 32) = ( 0.5000000 0.0000000 -0.0031243 )
33 Mg tau( 33) = ( 0.5000000 0.2521665 0.2499292 )
34 Mg tau( 34) = ( 0.7327222 0.0000000 0.2498377 )
35 Mg tau( 35) = ( 0.7500584 0.2499416 -0.0004284 )
36 O tau( 36) = ( 0.5000000 0.0000000 0.2474727 )
37 O tau( 37) = ( 0.5000000 0.2473467 0.0010932 )
38 O tau( 38) = ( 0.7584217 0.0000000 0.0051524 )
39 O tau( 39) = ( 0.7551634 0.2448366 0.2490445 )
40 Mg tau( 40) = ( 0.5000000 0.0000000 0.5027841 )
41 Mg tau( 41) = ( 0.5000000 0.2504990 0.7494505 )
42 Mg tau( 42) = ( 0.7518215 0.0000000 0.7509825 )
43 Mg tau( 43) = ( 0.7501793 0.2498207 0.4998409 )
44 O tau( 44) = ( 0.5000000 0.0000000 0.7512601 )
45 O tau( 45) = ( 0.5000000 0.2482996 0.4982326 )
46 O tau( 46) = ( 0.7552445 0.0000000 0.4935527 )
47 O tau( 47) = ( 0.7516388 0.2483612 0.7503945 )
48 Mg tau( 48) = ( 0.5000000 0.5000000 -0.0016058 )
49 Mg tau( 49) = ( 0.5000000 0.7478335 0.2499292 )
50 Mg tau( 50) = ( 0.7478335 0.5000000 0.2499292 )
51 Mg tau( 51) = ( 0.7500584 0.7500584 -0.0004284 )
52 O tau( 52) = ( 0.5000000 0.5000000 0.2490999 )
53 O tau( 53) = ( 0.5000000 0.7526533 0.0010932 )
54 O tau( 54) = ( 0.7526533 0.5000000 0.0010932 )
55 O tau( 55) = ( 0.7551634 0.7551634 0.2490445 )
56 Mg tau( 56) = ( 0.5000000 0.5000000 0.5009921 )
57 Mg tau( 57) = ( 0.5000000 0.7495010 0.7494505 )
58 Mg tau( 58) = ( 0.7495010 0.5000000 0.7494505 )
59 Mg tau( 59) = ( 0.7501793 0.7501793 0.4998409 )
60 O tau( 60) = ( 0.5000000 0.5000000 0.7501705 )
61 O tau( 61) = ( 0.5000000 0.7517004 0.4982326 )
62 O tau( 62) = ( 0.7517004 0.5000000 0.4982326 )
63 O tau( 63) = ( 0.7516388 0.7516388 0.7503945 )
Crystallographic axes
site n. atom positions (cryst. coord.)
1 Cu tau( 1) = ( 0.0000000 0.0000000 0.0013656 )
2 Mg tau( 2) = ( 0.0000000 0.2672778 0.2498377 )
3 Mg tau( 3) = ( 0.2672778 0.0000000 0.2498377 )
4 Mg tau( 4) = ( 0.2499416 0.2499416 -0.0004284 )
5 O tau( 5) = ( 0.0000000 0.2415783 0.0051524 )
6 O tau( 6) = ( 0.2415783 0.0000000 0.0051524 )
7 O tau( 7) = ( 0.2448366 0.2448366 0.2490445 )
8 Mg tau( 8) = ( 0.0000000 0.0000000 0.5176338 )
9 Mg tau( 9) = ( 0.0000000 0.2481785 0.7509825 )
10 Mg tau( 10) = ( 0.2481785 0.0000000 0.7509825 )
11 Mg tau( 11) = ( 0.2498207 0.2498207 0.4998409 )
12 O tau( 12) = ( 0.0000000 0.0000000 0.7472293 )
13 O tau( 13) = ( 0.0000000 0.2447555 0.4935527 )
14 O tau( 14) = ( 0.2447555 0.0000000 0.4935527 )
15 O tau( 15) = ( 0.2483612 0.2483612 0.7503945 )
16 Mg tau( 16) = ( 0.0000000 0.5000000 -0.0031243 )
17 Mg tau( 17) = ( 0.0000000 0.7327222 0.2498377 )
18 Mg tau( 18) = ( 0.2521665 0.5000000 0.2499292 )
19 Mg tau( 19) = ( 0.2499416 0.7500584 -0.0004284 )
20 O tau( 20) = ( 0.0000000 0.5000000 0.2474727 )
21 O tau( 21) = ( 0.0000000 0.7584217 0.0051524 )
22 O tau( 22) = ( 0.2473467 0.5000000 0.0010932 )
23 O tau( 23) = ( 0.2448366 0.7551634 0.2490445 )
24 Mg tau( 24) = ( 0.0000000 0.5000000 0.5027841 )
25 Mg tau( 25) = ( 0.0000000 0.7518215 0.7509825 )
26 Mg tau( 26) = ( 0.2504990 0.5000000 0.7494505 )
27 Mg tau( 27) = ( 0.2498207 0.7501793 0.4998409 )
28 O tau( 28) = ( 0.0000000 0.5000000 0.7512601 )
29 O tau( 29) = ( 0.0000000 0.7552445 0.4935527 )
30 O tau( 30) = ( 0.2482996 0.5000000 0.4982326 )
31 O tau( 31) = ( 0.2483612 0.7516388 0.7503945 )
32 Mg tau( 32) = ( 0.5000000 0.0000000 -0.0031243 )
33 Mg tau( 33) = ( 0.5000000 0.2521665 0.2499292 )
34 Mg tau( 34) = ( 0.7327222 0.0000000 0.2498377 )
35 Mg tau( 35) = ( 0.7500584 0.2499416 -0.0004284 )
36 O tau( 36) = ( 0.5000000 0.0000000 0.2474727 )
37 O tau( 37) = ( 0.5000000 0.2473467 0.0010932 )
38 O tau( 38) = ( 0.7584217 0.0000000 0.0051524 )
39 O tau( 39) = ( 0.7551634 0.2448366 0.2490445 )
40 Mg tau( 40) = ( 0.5000000 0.0000000 0.5027841 )
41 Mg tau( 41) = ( 0.5000000 0.2504990 0.7494505 )
42 Mg tau( 42) = ( 0.7518215 0.0000000 0.7509825 )
43 Mg tau( 43) = ( 0.7501793 0.2498207 0.4998409 )
44 O tau( 44) = ( 0.5000000 0.0000000 0.7512601 )
45 O tau( 45) = ( 0.5000000 0.2482996 0.4982326 )
46 O tau( 46) = ( 0.7552445 0.0000000 0.4935527 )
47 O tau( 47) = ( 0.7516388 0.2483612 0.7503945 )
48 Mg tau( 48) = ( 0.5000000 0.5000000 -0.0016058 )
49 Mg tau( 49) = ( 0.5000000 0.7478335 0.2499292 )
50 Mg tau( 50) = ( 0.7478335 0.5000000 0.2499292 )
51 Mg tau( 51) = ( 0.7500584 0.7500584 -0.0004284 )
52 O tau( 52) = ( 0.5000000 0.5000000 0.2490999 )
53 O tau( 53) = ( 0.5000000 0.7526533 0.0010932 )
54 O tau( 54) = ( 0.7526533 0.5000000 0.0010932 )
55 O tau( 55) = ( 0.7551634 0.7551634 0.2490445 )
56 Mg tau( 56) = ( 0.5000000 0.5000000 0.5009921 )
57 Mg tau( 57) = ( 0.5000000 0.7495010 0.7494505 )
58 Mg tau( 58) = ( 0.7495010 0.5000000 0.7494505 )
59 Mg tau( 59) = ( 0.7501793 0.7501793 0.4998409 )
60 O tau( 60) = ( 0.5000000 0.5000000 0.7501705 )
61 O tau( 61) = ( 0.5000000 0.7517004 0.4982326 )
62 O tau( 62) = ( 0.7517004 0.5000000 0.4982326 )
63 O tau( 63) = ( 0.7516388 0.7516388 0.7503945 )
number of k points= 18
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250
k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500
k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250
k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1250000
k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0625000
k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0312500
k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000
k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0625000
k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0625000
k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250
k( 11) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0625000
k( 12) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0312500
k( 13) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0625000
k( 14) = ( -0.5000000 -0.2500000 0.0000000), wk = 0.0625000
k( 15) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0625000
k( 16) = ( -0.5000000 0.5000000 0.0000000), wk = 0.0156250
k( 17) = ( -0.5000000 -0.2500000 0.2500000), wk = 0.1250000
k( 18) = ( -0.5000000 0.5000000 0.2500000), wk = 0.0312500
cryst. coord.
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250
k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500
k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250
k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1250000
k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0625000
k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0312500
k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000
k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0625000
k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0625000
k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250
k( 11) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0625000
k( 12) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0312500
k( 13) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0625000
k( 14) = ( -0.5000000 -0.2500000 0.0000000), wk = 0.0625000
k( 15) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0625000
k( 16) = ( -0.5000000 0.5000000 0.0000000), wk = 0.0156250
k( 17) = ( -0.5000000 -0.2500000 0.2500000), wk = 0.1250000
k( 18) = ( -0.5000000 0.5000000 0.2500000), wk = 0.0312500
Dense grid: 785383 G-vectors FFT dimensions: ( 120, 120, 120)
Dynamical RAM for wfc: 4.01 MB
Dynamical RAM for wfc (w. buffer): 28.07 MB
Dynamical RAM for str. fact: 0.32 MB
Dynamical RAM for local pot: 0.00 MB
Dynamical RAM for nlocal pot: 6.87 MB
Dynamical RAM for qrad: 5.38 MB
Dynamical RAM for rho,v,vnew: 1.96 MB
Dynamical RAM for rhoin: 0.65 MB
Dynamical RAM for rho*nmix: 3.42 MB
Dynamical RAM for G-vectors: 0.45 MB
Dynamical RAM for h,s,v(r/c): 1.83 MB
Dynamical RAM for <psi|beta>: 2.35 MB
Dynamical RAM for psi: 8.02 MB
Dynamical RAM for hpsi: 8.02 MB
Dynamical RAM for wfcinit/wfcrot: 10.08 MB
Estimated static dynamical RAM per process > 45.46 MB
Estimated max dynamical RAM per process > 69.11 MB
Estimated total dynamical RAM > 43.48 GB
Generating pointlists ...
new r_m : 0.0947 (alat units) 1.5232 (a.u.) for type 1
new r_m : 0.0947 (alat units) 1.5232 (a.u.) for type 2
new r_m : 0.0997 (alat units) 1.6029 (a.u.) for type 3
Initial potential from superposition of free atoms
starting charge 512.9163, renormalised to 513.0000
Starting wfcs are random
total cpu time spent up to now is 3.4 secs
Self-consistent Calculation
iteration # 1 ecut= 125.00 Ry beta= 0.70
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
315 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
205874 MiB available memory on the node where the printing process lives
------------------
ethr = 1.00E-02, avg # of iterations = 11.4
total cpu time spent up to now is 29.6 secs
total energy = -4727.59557671 Ry
estimated scf accuracy < 12.18217394 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.00 Bohr mag/cell
iteration # 2 ecut= 125.00 Ry beta= 0.70
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
1461 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
198042 MiB available memory on the node where the printing process lives
------------------
ethr = 2.37E-03, avg # of iterations = 3.2
total cpu time spent up to now is 37.6 secs
total energy = -4730.17611251 Ry
estimated scf accuracy < 13.04686160 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.05 Bohr mag/cell
iteration # 3 ecut= 125.00 Ry beta= 0.70
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
1705 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
196419 MiB available memory on the node where the printing process lives
------------------
ethr = 2.37E-03, avg # of iterations = 2.2
total cpu time spent up to now is 44.4 secs
total energy = -4732.19240500 Ry
estimated scf accuracy < 4.27109326 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.08 Bohr mag/cell
iteration # 4 ecut= 125.00 Ry beta= 0.70
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
1861 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
195231 MiB available memory on the node where the printing process lives
------------------
ethr = 8.33E-04, avg # of iterations = 2.0
total cpu time spent up to now is 50.3 secs
total energy = -4732.84397536 Ry
estimated scf accuracy < 0.34106044 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.07 Bohr mag/cell
iteration # 5 ecut= 125.00 Ry beta= 0.70
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
1993 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
194209 MiB available memory on the node where the printing process lives
------------------
ethr = 6.65E-05, avg # of iterations = 11.1
total cpu time spent up to now is 67.0 secs
total energy = -4732.89079012 Ry
estimated scf accuracy < 0.05880259 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.10 Bohr mag/cell
iteration # 6 ecut= 125.00 Ry beta= 0.70
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
2600 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
189231 MiB available memory on the node where the printing process lives
------------------
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
ethr = 1.15E-05, avg # of iterations = 10.6
total cpu time spent up to now is 84.4 secs
total energy = -4732.89439976 Ry
estimated scf accuracy < 0.02096904 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.13 Bohr mag/cell
iteration # 7 ecut= 125.00 Ry beta= 0.70
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
3173 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
184235 MiB available memory on the node where the printing process lives
------------------
c_bands: 1 eigenvalues not converged
ethr = 4.09E-06, avg # of iterations = 8.6
total cpu time spent up to now is 98.2 secs
total energy = -4732.89685613 Ry
estimated scf accuracy < 0.00357592 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.14 Bohr mag/cell
iteration # 8 ecut= 125.00 Ry beta= 0.70
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
3624 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
180265 MiB available memory on the node where the printing process lives
------------------
c_bands: 1 eigenvalues not converged
ethr = 6.97E-07, avg # of iterations = 7.2
total cpu time spent up to now is 109.0 secs
total energy = -4732.89708650 Ry
estimated scf accuracy < 0.00082563 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.15 Bohr mag/cell
iteration # 9 ecut= 125.00 Ry beta= 0.70
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
3915 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
177646 MiB available memory on the node where the printing process lives
------------------
ethr = 1.61E-07, avg # of iterations = 2.4
total cpu time spent up to now is 116.4 secs
total energy = -4732.89714250 Ry
estimated scf accuracy < 0.00016627 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.16 Bohr mag/cell
iteration # 10 ecut= 125.00 Ry beta= 0.70
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
4103 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
175987 MiB available memory on the node where the printing process lives
------------------
ethr = 3.24E-08, avg # of iterations = 2.5
total cpu time spent up to now is 123.2 secs
total energy = -4732.89718918 Ry
estimated scf accuracy < 0.00005371 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.17 Bohr mag/cell
iteration # 11 ecut= 125.00 Ry beta= 0.70
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
4225 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
174941 MiB available memory on the node where the printing process lives
------------------
ethr = 1.05E-08, avg # of iterations = 2.0
total cpu time spent up to now is 129.0 secs
total energy = -4732.89718902 Ry
estimated scf accuracy < 0.00001623 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.17 Bohr mag/cell
iteration # 12 ecut= 125.00 Ry beta= 0.70
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
4334 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
173994 MiB available memory on the node where the printing process lives
------------------
ethr = 3.16E-09, avg # of iterations = 2.0
total cpu time spent up to now is 134.8 secs
total energy = -4732.89718980 Ry
estimated scf accuracy < 0.00000237 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.18 Bohr mag/cell
iteration # 13 ecut= 125.00 Ry beta= 0.70
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
4444 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
173049 MiB available memory on the node where the printing process lives
------------------
ethr = 4.63E-10, avg # of iterations = 2.0
total cpu time spent up to now is 140.9 secs
total energy = -4732.89719029 Ry
estimated scf accuracy < 0.00000009 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.18 Bohr mag/cell
iteration # 14 ecut= 125.00 Ry beta= 0.70
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
4564 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
172034 MiB available memory on the node where the printing process lives
------------------
ethr = 1.78E-11, avg # of iterations = 3.0
total cpu time spent up to now is 147.9 secs
total energy = -4732.89719034 Ry
estimated scf accuracy < 0.00000002 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.18 Bohr mag/cell
iteration # 15 ecut= 125.00 Ry beta= 0.70
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
4716 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
170698 MiB available memory on the node where the printing process lives
------------------
ethr = 3.85E-12, avg # of iterations = 3.0
Magnetic moment per site (integrated on atomic sphere of radius R)
atom 1 (R=0.100) charge= 16.6400 magn= 0.5676
atom 2 (R=0.095) charge= 8.0331 magn= -0.0003
atom 3 (R=0.095) charge= 8.0331 magn= -0.0003
atom 4 (R=0.095) charge= 8.0206 magn= -0.0003
atom 5 (R=0.095) charge= 5.4057 magn= 0.0971
atom 6 (R=0.095) charge= 5.4057 magn= 0.0971
atom 7 (R=0.095) charge= 5.4343 magn= -0.0010
atom 8 (R=0.095) charge= 8.0373 magn= -0.0000
atom 9 (R=0.095) charge= 8.0174 magn= -0.0001
atom 10 (R=0.095) charge= 8.0174 magn= -0.0001
atom 11 (R=0.095) charge= 8.0200 magn= -0.0000
atom 12 (R=0.095) charge= 5.4642 magn= 0.0007
atom 13 (R=0.095) charge= 5.4331 magn= -0.0001
atom 14 (R=0.095) charge= 5.4331 magn= -0.0001
atom 15 (R=0.095) charge= 5.4409 magn= -0.0002
atom 16 (R=0.095) charge= 8.0180 magn= 0.0022
atom 17 (R=0.095) charge= 8.0331 magn= -0.0003
atom 18 (R=0.095) charge= 8.0184 magn= -0.0000
atom 19 (R=0.095) charge= 8.0206 magn= -0.0003
atom 20 (R=0.095) charge= 5.4771 magn= 0.0046
atom 21 (R=0.095) charge= 5.4057 magn= 0.0971
atom 22 (R=0.095) charge= 5.4387 magn= 0.0056
atom 23 (R=0.095) charge= 5.4343 magn= -0.0010
atom 24 (R=0.095) charge= 8.0166 magn= 0.0000
atom 25 (R=0.095) charge= 8.0174 magn= -0.0001
atom 26 (R=0.095) charge= 8.0180 magn= -0.0000
atom 27 (R=0.095) charge= 8.0200 magn= -0.0000
atom 28 (R=0.095) charge= 5.4396 magn= 0.0036
atom 29 (R=0.095) charge= 5.4331 magn= -0.0001
atom 30 (R=0.095) charge= 5.4402 magn= 0.0001
atom 31 (R=0.095) charge= 5.4409 magn= -0.0002
atom 32 (R=0.095) charge= 8.0180 magn= 0.0022
atom 33 (R=0.095) charge= 8.0184 magn= -0.0000
atom 34 (R=0.095) charge= 8.0331 magn= -0.0003
atom 35 (R=0.095) charge= 8.0206 magn= -0.0003
atom 36 (R=0.095) charge= 5.4771 magn= 0.0046
atom 37 (R=0.095) charge= 5.4387 magn= 0.0056
atom 38 (R=0.095) charge= 5.4057 magn= 0.0971
atom 39 (R=0.095) charge= 5.4343 magn= -0.0010
atom 40 (R=0.095) charge= 8.0166 magn= 0.0000
atom 41 (R=0.095) charge= 8.0180 magn= -0.0000
atom 42 (R=0.095) charge= 8.0174 magn= -0.0001
atom 43 (R=0.095) charge= 8.0200 magn= -0.0000
atom 44 (R=0.095) charge= 5.4396 magn= 0.0036
atom 45 (R=0.095) charge= 5.4402 magn= 0.0001
atom 46 (R=0.095) charge= 5.4331 magn= -0.0001
atom 47 (R=0.095) charge= 5.4409 magn= -0.0002
atom 48 (R=0.095) charge= 8.0164 magn= 0.0001
atom 49 (R=0.095) charge= 8.0184 magn= -0.0000
atom 50 (R=0.095) charge= 8.0184 magn= -0.0000
atom 51 (R=0.095) charge= 8.0206 magn= -0.0003
atom 52 (R=0.095) charge= 5.4455 magn= -0.0000
atom 53 (R=0.095) charge= 5.4387 magn= 0.0056
atom 54 (R=0.095) charge= 5.4387 magn= 0.0056
atom 55 (R=0.095) charge= 5.4343 magn= -0.0010
atom 56 (R=0.095) charge= 8.0173 magn= -0.0000
atom 57 (R=0.095) charge= 8.0180 magn= -0.0000
atom 58 (R=0.095) charge= 8.0180 magn= -0.0000
atom 59 (R=0.095) charge= 8.0200 magn= -0.0000
atom 60 (R=0.095) charge= 5.4449 magn= 0.0001
atom 61 (R=0.095) charge= 5.4402 magn= 0.0001
atom 62 (R=0.095) charge= 5.4402 magn= 0.0001
atom 63 (R=0.095) charge= 5.4409 magn= -0.0002
total cpu time spent up to now is 154.9 secs
End of self-consistent calculation
===================================================================
The KS eigenvalues and their occupations are redacted
===================================================================
highest occupied, lowest unoccupied level (ev): 8.7337 9.6661
! total energy = -4732.89719036 Ry
estimated scf accuracy < 7.7E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = -2122.94056095 Ry
hartree contribution = 1161.29462971 Ry
xc contribution = -689.65332672 Ry
ewald contribution = -3081.59793240 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.18 Bohr mag/cell
convergence has been achieved in 15 iterations
Writing all to output data dir ./out/Cu_vac_in_MgO_qp2.save/ :
XML data file, charge density, pseudopotentials, collected wavefunctions
init_run : 2.04s CPU 2.22s WALL ( 1 calls)
electrons : 147.97s CPU 151.49s WALL ( 1 calls)
Called by init_run:
wfcinit : 1.72s CPU 1.86s WALL ( 1 calls)
wfcinit:wfcr : 1.62s CPU 1.70s WALL ( 6 calls)
potinit : 0.04s CPU 0.05s WALL ( 1 calls)
hinit0 : 0.03s CPU 0.04s WALL ( 1 calls)
Called by electrons:
c_bands : 140.06s CPU 143.33s WALL ( 15 calls)
sum_band : 7.17s CPU 7.34s WALL ( 15 calls)
v_of_rho : 0.42s CPU 0.45s WALL ( 16 calls)
v_h : 0.02s CPU 0.02s WALL ( 16 calls)
v_xc : 0.40s CPU 0.43s WALL ( 16 calls)
mix_rho : 0.10s CPU 0.11s WALL ( 15 calls)
Called by c_bands:
init_us_2 : 1.36s CPU 1.38s WALL ( 186 calls)
cegterg : 125.84s CPU 128.97s WALL ( 90 calls)
Called by sum_band:
sum_band:wei : 0.00s CPU 0.00s WALL ( 15 calls)
sum_band:loo : 7.01s CPU 7.12s WALL ( 15 calls)
sum_band:buf : 0.23s CPU 0.24s WALL ( 90 calls)
sum_band:ini : 0.64s CPU 0.65s WALL ( 90 calls)
Called by *egterg:
cdiaghg : 50.43s CPU 51.35s WALL ( 587 calls)
cegterg:over : 9.38s CPU 9.50s WALL ( 497 calls)
cegterg:upda : 8.03s CPU 8.24s WALL ( 497 calls)
cegterg:last : 10.65s CPU 10.77s WALL ( 211 calls)
cdiaghg:chol : 1.58s CPU 1.60s WALL ( 587 calls)
cdiaghg:inve : 0.65s CPU 0.65s WALL ( 587 calls)
cdiaghg:para : 5.88s CPU 6.48s WALL ( 1174 calls)
h_psi : 45.73s CPU 46.86s WALL ( 593 calls)
g_psi : 0.29s CPU 0.30s WALL ( 497 calls)
Called by h_psi:
h_psi:calbec : 7.19s CPU 7.27s WALL ( 593 calls)
vloc_psi : 31.28s CPU 31.71s WALL ( 593 calls)
add_vuspsi : 6.77s CPU 7.03s WALL ( 593 calls)
General routines
calbec : 7.19s CPU 7.27s WALL ( 593 calls)
fft : 0.14s CPU 0.16s WALL ( 301 calls)
ffts : 0.02s CPU 0.02s WALL ( 30 calls)
fftw : 33.13s CPU 33.59s WALL ( 174948 calls)
Parallel routines
PWSCF : 2m33.47s CPU 2m39.35s WALL
This run was terminated on: 13: 1:34 16May2025
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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