mirror of https://gitlab.com/QEF/q-e.git
Added test for GTH pseudopotentials
This commit is contained in:
Paolo Giannozzi
parent
e4abd824bb
commit
10e57e6e64
|
|
@ -112,7 +112,6 @@ SUBROUTINE readxmlfile_vasp(iexch,icorr,igcx,igcc,inlc,ierr)
|
||||||
USE lsda_mod, ONLY : lsda, nspin, current_spin, isk
|
USE lsda_mod, ONLY : lsda, nspin, current_spin, isk
|
||||||
USE wvfct, ONLY : nbnd, nbndx, et, wg
|
USE wvfct, ONLY : nbnd, nbndx, et, wg
|
||||||
USE extfield, ONLY : forcefield, tefield, gate, forcegate
|
USE extfield, ONLY : forcefield, tefield, gate, forcegate
|
||||||
USE cellmd, ONLY : cell_factor, lmovecell
|
|
||||||
USE fft_base, ONLY : dfftp
|
USE fft_base, ONLY : dfftp
|
||||||
USE fft_interfaces, ONLY : fwfft
|
USE fft_interfaces, ONLY : fwfft
|
||||||
USE fft_types, ONLY : fft_type_allocate
|
USE fft_types, ONLY : fft_type_allocate
|
||||||
|
|
|
||||||
|
|
@ -0,0 +1,8 @@
|
||||||
|
Goedecker pseudopotential for C
|
||||||
|
6 4 070301 zatom,zion,pspdat
|
||||||
|
10 11 1 2 2001 0 pspcod,pspxc,lmax,lloc,mmax,r2well
|
||||||
|
0.33847124 2 -8.80367398 1.33921085 rloc nloc c1 c2
|
||||||
|
2 nnonloc
|
||||||
|
0.30257575 1 9.62248665 rs ns hs11
|
||||||
|
0.29150694 1 0.00000000 rp np hp11
|
||||||
|
0.00207319 kp11
|
||||||
|
|
@ -0,0 +1,5 @@
|
||||||
|
Goedecker pseudopotential for H
|
||||||
|
1 1 070301 zatom,zion,pspdat
|
||||||
|
10 11 -1 2 2001 0 pspcod,pspxc,lmax,lloc,mmax,r2well
|
||||||
|
0.20000000 2 -4.17890044 0.72446331 rloc nloc c1 c2
|
||||||
|
0 nnonloc
|
||||||
|
|
@ -0,0 +1,8 @@
|
||||||
|
Goedecker pseudopotential for O
|
||||||
|
8 6 070301 zatom,zion,pspdat
|
||||||
|
10 11 1 2 2001 0 pspcod,pspxc,lmax,lloc,mmax,r2well
|
||||||
|
0.24455430 2 -16.66721480 2.48731132 rloc nloc c1 c2
|
||||||
|
2 nnonloc
|
||||||
|
0.22095592 1 18.33745811 rs ns hs11
|
||||||
|
0.21133247 1 0.00000000 rp np hp11
|
||||||
|
0.00755927 kp11
|
||||||
|
|
@ -10,7 +10,9 @@ tobesaved="HUSPBE.RRKJ3 \
|
||||||
Au.pz-rrkjus_aewfc.UPF\
|
Au.pz-rrkjus_aewfc.UPF\
|
||||||
C.UPF C_3.98148.UPF \
|
C.UPF C_3.98148.UPF \
|
||||||
pb_s.UPF \
|
pb_s.UPF \
|
||||||
Si_r.upf "
|
Si_r.upf \
|
||||||
|
C-q4.gth O-q6.gth H-q1.gth \
|
||||||
|
B-PBE.upf N-PBE.upf Fe.lda-pseudoDojo.UPF Fe.pbe-nc.UPF "
|
||||||
#
|
#
|
||||||
# REASON:
|
# REASON:
|
||||||
# HUSPBE.RRKJ3, O_US.van, H_US.van, Si.bhs, C.UPF : old formats
|
# HUSPBE.RRKJ3, O_US.van, H_US.van, Si.bhs, C.UPF : old formats
|
||||||
|
|
@ -18,6 +20,8 @@ tobesaved="HUSPBE.RRKJ3 \
|
||||||
# Rh.pbe-rrkjus_lb.UPF, Rhs.pbe-rrkjus_lb.UPF : core-hole PPs
|
# Rh.pbe-rrkjus_lb.UPF, Rhs.pbe-rrkjus_lb.UPF : core-hole PPs
|
||||||
# C_3.98148.UPF : B-C VCA pseudopotential, for slightly B-doped C systems
|
# C_3.98148.UPF : B-C VCA pseudopotential, for slightly B-doped C systems
|
||||||
# pb_s.UPF Si_r.upf : fully relativistic
|
# pb_s.UPF Si_r.upf : fully relativistic
|
||||||
|
# C-q4.gth O-q6.gth H-q1.gth : GTH format
|
||||||
|
# B-PBE.upf N-PBE.upf Fe.lda-pseudoDojo.UPF Fe.pbe-nc.UPF : unknown reasons
|
||||||
|
|
||||||
mkdir .save
|
mkdir .save
|
||||||
mv $tobesaved .save
|
mv $tobesaved .save
|
||||||
|
|
|
||||||
|
|
@ -7,7 +7,6 @@
|
||||||
|
|
||||||
TEST-SUITE v6.4
|
TEST-SUITE v6.4
|
||||||
----------------
|
----------------
|
||||||
BEWARE: part of the following text is obsolete
|
|
||||||
|
|
||||||
Type 'make' for the list of possible options. Currently only PW, CP, PH,
|
Type 'make' for the list of possible options. Currently only PW, CP, PH,
|
||||||
HP, EPW, are supported.
|
HP, EPW, are supported.
|
||||||
|
|
@ -24,6 +23,8 @@ command
|
||||||
REFERENCE OUTPUTS
|
REFERENCE OUTPUTS
|
||||||
-----------------
|
-----------------
|
||||||
|
|
||||||
|
BEWARE: part of the following text may be obsolete
|
||||||
|
|
||||||
Most reference outputs have been computed using GCC 4.8.5 with the following
|
Most reference outputs have been computed using GCC 4.8.5 with the following
|
||||||
"configure" options:
|
"configure" options:
|
||||||
|
|
||||||
|
|
@ -125,6 +126,7 @@ The following features of the code are tested:
|
||||||
####################
|
####################
|
||||||
# pw_langevin : H2 #
|
# pw_langevin : H2 #
|
||||||
####################
|
####################
|
||||||
|
NO LONGER TESTED
|
||||||
The following features of the code are tested:
|
The following features of the code are tested:
|
||||||
- Langevin dynamics, Smart Monte Carlo algorithm
|
- Langevin dynamics, Smart Monte Carlo algorithm
|
||||||
|
|
||||||
|
|
@ -216,9 +218,9 @@ The following features of the code are tested:
|
||||||
# pw_pbe : Si #
|
# pw_pbe : Si #
|
||||||
###############
|
###############
|
||||||
The following features of the code are tested:
|
The following features of the code are tested:
|
||||||
- BE0 hybrid functional, nq=1
|
- PBE0 hybrid functional, nq=1
|
||||||
- BE0 hybrid functional, nq=2
|
- PBE0 hybrid functional, nq=2
|
||||||
- BE0 hybrid functional, nq=4
|
- PBE0 hybrid functional, nq=4
|
||||||
|
|
||||||
#########################
|
#########################
|
||||||
# pw_plugin-pw2casino : #
|
# pw_plugin-pw2casino : #
|
||||||
|
|
@ -252,7 +254,7 @@ The following features of the code are tested:
|
||||||
- disk_io, force_symmorphic, use_all_frac options
|
- disk_io, force_symmorphic, use_all_frac options
|
||||||
- stress with k-points and at Gamma
|
- stress with k-points and at Gamma
|
||||||
- non-scf calculation
|
- non-scf calculation
|
||||||
- old "ncpp" format for pseudopotentials
|
- gth and "old ncpp" formats for pseudopotentials
|
||||||
|
|
||||||
#########################
|
#########################
|
||||||
# pw_spinorbit : Pt fcc #
|
# pw_spinorbit : Pt fcc #
|
||||||
|
|
|
||||||
|
|
@ -0,0 +1,384 @@
|
||||||
|
|
||||||
|
Program PWSCF v.7.0 starts on 9Jan2022 at 21:38:56
|
||||||
|
|
||||||
|
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
|
||||||
|
|
||||||
|
Serial version
|
||||||
|
5931 MiB available memory on the printing compute node when the environment starts
|
||||||
|
|
||||||
|
Reading input from gth.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 set_vdw_corr:
|
||||||
|
WARNING: unknown vdw correction (vdw_corr): dft-d2. No vdw correction used.
|
||||||
|
|
||||||
|
|
||||||
|
gamma-point specific algorithms are used
|
||||||
|
|
||||||
|
G-vector sticks info
|
||||||
|
--------------------
|
||||||
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
||||||
|
Sum 2175 2175 545 56299 56299 7049
|
||||||
|
|
||||||
|
Using Slab Decomposition
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
bravais-lattice index = 0
|
||||||
|
lattice parameter (alat) = 10.3290 a.u.
|
||||||
|
unit-cell volume = 1645.9647 (a.u.)^3
|
||||||
|
number of atoms/cell = 28
|
||||||
|
number of atomic types = 3
|
||||||
|
number of electrons = 92.00
|
||||||
|
number of Kohn-Sham states= 46
|
||||||
|
kinetic-energy cutoff = 40.0000 Ry
|
||||||
|
charge density cutoff = 160.0000 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)= 10.329039 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) = ( 0.999999 0.000000 -0.001183 )
|
||||||
|
a(2) = ( 0.000000 1.599049 0.000000 )
|
||||||
|
a(3) = ( -0.026738 0.000000 0.934101 )
|
||||||
|
|
||||||
|
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
||||||
|
b(1) = ( 1.000035 -0.000000 0.028626 )
|
||||||
|
b(2) = ( -0.000000 0.625372 -0.000000 )
|
||||||
|
b(3) = ( 0.001266 -0.000000 1.070584 )
|
||||||
|
|
||||||
|
|
||||||
|
PseudoPot. # 1 for C read from file:
|
||||||
|
/home/giannozz/q-e-upf/pseudo/C-q4.gth
|
||||||
|
MD5 check sum: 68a687534e4a0555d6c6ea3b9683bb81
|
||||||
|
Pseudo is Norm-conserving, Zval = 4.0
|
||||||
|
GTH norm-conserving PP, generated by Matthias Krack
|
||||||
|
Using radial grid of 1073 points, 2 beta functions with:
|
||||||
|
l(1) = 0
|
||||||
|
l(2) = 1
|
||||||
|
|
||||||
|
PseudoPot. # 2 for O read from file:
|
||||||
|
/home/giannozz/q-e-upf/pseudo/O-q6.gth
|
||||||
|
MD5 check sum: 7424766c37289793e2f1b8ed420d94e1
|
||||||
|
Pseudo is Norm-conserving, Zval = 6.0
|
||||||
|
GTH norm-conserving PP, generated by Matthias Krack
|
||||||
|
Using radial grid of 1095 points, 2 beta functions with:
|
||||||
|
l(1) = 0
|
||||||
|
l(2) = 1
|
||||||
|
|
||||||
|
PseudoPot. # 3 for H read from file:
|
||||||
|
/home/giannozz/q-e-upf/pseudo/H-q1.gth
|
||||||
|
MD5 check sum: 060107ab4097541f391efcf28714ebdc
|
||||||
|
Pseudo is Norm-conserving, Zval = 1.0
|
||||||
|
GTH norm-conserving PP, generated by Matthias Krack
|
||||||
|
Using radial grid of 929 points, 0 beta functions with:
|
||||||
|
|
||||||
|
atomic species valence mass pseudopotential
|
||||||
|
C 4.00 12.01100 C( 1.00)
|
||||||
|
O 6.00 15.99900 O( 1.00)
|
||||||
|
H 1.00 1.00800 H( 1.00)
|
||||||
|
|
||||||
|
No symmetry found
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
Cartesian axes
|
||||||
|
|
||||||
|
site n. atom positions (alat units)
|
||||||
|
1 H tau( 1) = ( 0.9493053 1.3313838 0.8422779 )
|
||||||
|
2 H tau( 2) = ( 0.0239485 0.2676599 0.0906531 )
|
||||||
|
3 H tau( 3) = ( 0.9626791 1.0672000 0.3752178 )
|
||||||
|
4 H tau( 4) = ( 0.0105747 0.5318620 0.5576949 )
|
||||||
|
5 H tau( 5) = ( 0.1828064 1.4273608 0.1333543 )
|
||||||
|
6 H tau( 6) = ( 0.7904657 0.1717012 0.7995584 )
|
||||||
|
7 H tau( 7) = ( 0.1694325 0.9712230 0.6004144 )
|
||||||
|
8 H tau( 8) = ( 0.8038212 0.6278390 0.3325166 )
|
||||||
|
9 H tau( 9) = ( 0.5338013 1.4142248 0.5535419 )
|
||||||
|
10 H tau( 10) = ( 0.4394525 0.1848189 0.3793891 )
|
||||||
|
11 H tau( 11) = ( 0.5471751 0.9843407 0.0864818 )
|
||||||
|
12 H tau( 12) = ( 0.4260970 0.6147030 0.8464309 )
|
||||||
|
13 C tau( 13) = ( 0.0563677 1.4909735 0.9051222 )
|
||||||
|
14 C tau( 14) = ( 0.9169043 0.1080702 0.0277905 )
|
||||||
|
15 C tau( 15) = ( 0.0697233 0.9075920 0.4380804 )
|
||||||
|
16 C tau( 16) = ( 0.9035305 0.6914517 0.4948506 )
|
||||||
|
17 C tau( 17) = ( 0.2421380 1.5453654 0.7082833 )
|
||||||
|
18 C tau( 18) = ( 0.7311341 0.0536966 0.2246294 )
|
||||||
|
19 C tau( 19) = ( 0.2554935 0.8532185 0.2412232 )
|
||||||
|
20 C tau( 20) = ( 0.7177603 0.7458435 0.6916895 )
|
||||||
|
21 O tau( 21) = ( 0.2340881 0.1297318 0.5752767 )
|
||||||
|
22 O tau( 22) = ( 0.7391840 1.4693119 0.3576361 )
|
||||||
|
23 O tau( 23) = ( 0.2474619 0.6697900 0.1082349 )
|
||||||
|
24 O tau( 24) = ( 0.7258102 0.9292536 0.8246961 )
|
||||||
|
25 O tau( 25) = ( 0.4132537 1.3756767 0.6912687 )
|
||||||
|
26 O tau( 26) = ( 0.5600001 0.2233670 0.2416440 )
|
||||||
|
27 O tau( 27) = ( 0.4266275 1.0228889 0.2242086 )
|
||||||
|
28 O tau( 28) = ( 0.5466262 0.5761548 0.7087041 )
|
||||||
|
|
||||||
|
number of k points= 1
|
||||||
|
cart. coord. in units 2pi/alat
|
||||||
|
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
|
||||||
|
|
||||||
|
Dense grid: 28150 G-vectors FFT dimensions: ( 45, 72, 40)
|
||||||
|
|
||||||
|
Estimated max dynamical RAM per process > 38.57 MB
|
||||||
|
|
||||||
|
Initial potential from superposition of free atoms
|
||||||
|
Starting wfcs are random
|
||||||
|
|
||||||
|
total cpu time spent up to now is 0.7 secs
|
||||||
|
|
||||||
|
Self-consistent Calculation
|
||||||
|
|
||||||
|
iteration # 1 ecut= 40.00 Ry beta= 0.70
|
||||||
|
Davidson diagonalization with overlap
|
||||||
|
ethr = 1.00E-02, avg # of iterations = 9.0
|
||||||
|
|
||||||
|
total cpu time spent up to now is 1.4 secs
|
||||||
|
|
||||||
|
total energy = -293.89464498 Ry
|
||||||
|
estimated scf accuracy < 144.41268160 Ry
|
||||||
|
|
||||||
|
iteration # 2 ecut= 40.00 Ry beta= 0.70
|
||||||
|
Davidson diagonalization with overlap
|
||||||
|
ethr = 1.00E-02, avg # of iterations = 12.0
|
||||||
|
|
||||||
|
total cpu time spent up to now is 2.1 secs
|
||||||
|
|
||||||
|
total energy = -327.39786676 Ry
|
||||||
|
estimated scf accuracy < 91.55916673 Ry
|
||||||
|
|
||||||
|
iteration # 3 ecut= 40.00 Ry beta= 0.70
|
||||||
|
Davidson diagonalization with overlap
|
||||||
|
ethr = 1.00E-02, avg # of iterations = 6.0
|
||||||
|
|
||||||
|
total cpu time spent up to now is 2.6 secs
|
||||||
|
|
||||||
|
total energy = -349.01090949 Ry
|
||||||
|
estimated scf accuracy < 10.40148253 Ry
|
||||||
|
|
||||||
|
iteration # 4 ecut= 40.00 Ry beta= 0.70
|
||||||
|
Davidson diagonalization with overlap
|
||||||
|
ethr = 1.00E-02, avg # of iterations = 2.0
|
||||||
|
|
||||||
|
total cpu time spent up to now is 3.0 secs
|
||||||
|
|
||||||
|
total energy = -349.90001457 Ry
|
||||||
|
estimated scf accuracy < 1.07329923 Ry
|
||||||
|
|
||||||
|
iteration # 5 ecut= 40.00 Ry beta= 0.70
|
||||||
|
Davidson diagonalization with overlap
|
||||||
|
ethr = 1.17E-03, avg # of iterations = 3.0
|
||||||
|
|
||||||
|
total cpu time spent up to now is 3.3 secs
|
||||||
|
|
||||||
|
total energy = -350.15362522 Ry
|
||||||
|
estimated scf accuracy < 0.08918031 Ry
|
||||||
|
|
||||||
|
iteration # 6 ecut= 40.00 Ry beta= 0.70
|
||||||
|
Davidson diagonalization with overlap
|
||||||
|
ethr = 9.69E-05, avg # of iterations = 4.0
|
||||||
|
|
||||||
|
total cpu time spent up to now is 3.7 secs
|
||||||
|
|
||||||
|
total energy = -350.15914095 Ry
|
||||||
|
estimated scf accuracy < 0.02243354 Ry
|
||||||
|
|
||||||
|
iteration # 7 ecut= 40.00 Ry beta= 0.70
|
||||||
|
Davidson diagonalization with overlap
|
||||||
|
ethr = 2.44E-05, avg # of iterations = 4.0
|
||||||
|
|
||||||
|
total cpu time spent up to now is 4.0 secs
|
||||||
|
|
||||||
|
total energy = -350.16504559 Ry
|
||||||
|
estimated scf accuracy < 0.00349308 Ry
|
||||||
|
|
||||||
|
iteration # 8 ecut= 40.00 Ry beta= 0.70
|
||||||
|
Davidson diagonalization with overlap
|
||||||
|
ethr = 3.80E-06, avg # of iterations = 5.0
|
||||||
|
|
||||||
|
total cpu time spent up to now is 4.4 secs
|
||||||
|
|
||||||
|
total energy = -350.16587073 Ry
|
||||||
|
estimated scf accuracy < 0.00028546 Ry
|
||||||
|
|
||||||
|
iteration # 9 ecut= 40.00 Ry beta= 0.70
|
||||||
|
Davidson diagonalization with overlap
|
||||||
|
ethr = 3.10E-07, avg # of iterations = 4.0
|
||||||
|
|
||||||
|
total cpu time spent up to now is 4.7 secs
|
||||||
|
|
||||||
|
total energy = -350.16590169 Ry
|
||||||
|
estimated scf accuracy < 0.00004080 Ry
|
||||||
|
|
||||||
|
iteration # 10 ecut= 40.00 Ry beta= 0.70
|
||||||
|
Davidson diagonalization with overlap
|
||||||
|
ethr = 4.43E-08, avg # of iterations = 5.0
|
||||||
|
|
||||||
|
total cpu time spent up to now is 5.1 secs
|
||||||
|
|
||||||
|
total energy = -350.16591608 Ry
|
||||||
|
estimated scf accuracy < 0.00001056 Ry
|
||||||
|
|
||||||
|
iteration # 11 ecut= 40.00 Ry beta= 0.70
|
||||||
|
Davidson diagonalization with overlap
|
||||||
|
ethr = 1.15E-08, avg # of iterations = 4.0
|
||||||
|
|
||||||
|
total cpu time spent up to now is 5.5 secs
|
||||||
|
|
||||||
|
total energy = -350.16591659 Ry
|
||||||
|
estimated scf accuracy < 0.00000365 Ry
|
||||||
|
|
||||||
|
iteration # 12 ecut= 40.00 Ry beta= 0.70
|
||||||
|
Davidson diagonalization with overlap
|
||||||
|
ethr = 3.96E-09, avg # of iterations = 3.0
|
||||||
|
|
||||||
|
total cpu time spent up to now is 5.8 secs
|
||||||
|
|
||||||
|
total energy = -350.16591736 Ry
|
||||||
|
estimated scf accuracy < 0.00000007 Ry
|
||||||
|
|
||||||
|
iteration # 13 ecut= 40.00 Ry beta= 0.70
|
||||||
|
Davidson diagonalization with overlap
|
||||||
|
ethr = 7.60E-11, avg # of iterations = 5.0
|
||||||
|
|
||||||
|
total cpu time spent up to now is 6.3 secs
|
||||||
|
|
||||||
|
total energy = -350.16591741 Ry
|
||||||
|
estimated scf accuracy < 0.00000004 Ry
|
||||||
|
|
||||||
|
iteration # 14 ecut= 40.00 Ry beta= 0.70
|
||||||
|
Davidson diagonalization with overlap
|
||||||
|
ethr = 4.62E-11, avg # of iterations = 2.0
|
||||||
|
|
||||||
|
total cpu time spent up to now is 6.6 secs
|
||||||
|
|
||||||
|
End of self-consistent calculation
|
||||||
|
|
||||||
|
k = 0.0000 0.0000 0.0000 ( 3525 PWs) bands (ev):
|
||||||
|
|
||||||
|
-21.4714 -21.3940 -21.0160 -21.0120 -19.1398 -19.0604 -18.7587 -18.7276
|
||||||
|
-12.7744 -12.7339 -10.3329 -10.2595 -8.7474 -8.5910 -7.2095 -7.0517
|
||||||
|
-6.1586 -6.0716 -5.0154 -4.8844 -4.7659 -4.6247 -4.4956 -4.4537
|
||||||
|
-4.2623 -4.2400 -4.1667 -4.1174 -3.0326 -2.9606 -2.1735 -2.0810
|
||||||
|
-1.9296 -1.8548 -1.7528 -1.4291 -1.2019 -1.1740 -0.6361 -0.5920
|
||||||
|
-0.3014 -0.1609 0.4937 0.5938 0.7303 0.8498
|
||||||
|
|
||||||
|
highest occupied level (ev): 0.8498
|
||||||
|
|
||||||
|
! total energy = -350.16591741 Ry
|
||||||
|
estimated scf accuracy < 4.2E-09 Ry
|
||||||
|
|
||||||
|
The total energy is the sum of the following terms:
|
||||||
|
one-electron contribution = -205.38556781 Ry
|
||||||
|
hartree contribution = 138.49770370 Ry
|
||||||
|
xc contribution = -90.70897957 Ry
|
||||||
|
ewald contribution = -192.56907373 Ry
|
||||||
|
|
||||||
|
convergence has been achieved in 14 iterations
|
||||||
|
|
||||||
|
Forces acting on atoms (cartesian axes, Ry/au):
|
||||||
|
|
||||||
|
atom 1 type 3 force = -0.00608073 -0.00964517 -0.00175672
|
||||||
|
atom 2 type 3 force = 0.00612203 0.00966777 0.00174694
|
||||||
|
atom 3 type 3 force = -0.00607802 0.00958519 -0.00171527
|
||||||
|
atom 4 type 3 force = 0.00612786 -0.00969174 0.00176939
|
||||||
|
atom 5 type 3 force = 0.00352510 -0.00473428 0.01411167
|
||||||
|
atom 6 type 3 force = -0.00350392 0.00471339 -0.01408600
|
||||||
|
atom 7 type 3 force = 0.00349297 0.00470083 0.01405226
|
||||||
|
atom 8 type 3 force = -0.00350929 -0.00472487 -0.01408792
|
||||||
|
atom 9 type 3 force = 0.02529587 0.01611278 -0.03803778
|
||||||
|
atom 10 type 3 force = -0.02521709 -0.01610123 0.03795484
|
||||||
|
atom 11 type 3 force = 0.02527810 -0.01612125 -0.03802795
|
||||||
|
atom 12 type 3 force = -0.02534870 0.01613139 0.03809780
|
||||||
|
atom 13 type 1 force = -0.00848027 -0.01160169 0.01440067
|
||||||
|
atom 14 type 1 force = 0.00841772 0.01165149 -0.01441319
|
||||||
|
atom 15 type 1 force = -0.00837018 0.01176784 0.01434484
|
||||||
|
atom 16 type 1 force = 0.00836873 -0.01161239 -0.01443828
|
||||||
|
atom 17 type 1 force = -0.02222458 -0.00138737 0.02233808
|
||||||
|
atom 18 type 1 force = 0.02216515 0.00115998 -0.02221465
|
||||||
|
atom 19 type 1 force = -0.02218694 0.00131857 0.02241072
|
||||||
|
atom 20 type 1 force = 0.02214536 -0.00147513 -0.02235594
|
||||||
|
atom 21 type 2 force = -0.02308425 0.08899540 -0.05358037
|
||||||
|
atom 22 type 2 force = 0.02308467 -0.08880073 0.05346960
|
||||||
|
atom 23 type 2 force = -0.02313143 -0.08900384 -0.05359203
|
||||||
|
atom 24 type 2 force = 0.02310201 0.08904219 0.05361133
|
||||||
|
atom 25 type 2 force = 0.02707748 -0.09373077 0.04969827
|
||||||
|
atom 26 type 2 force = -0.02709217 0.09370442 -0.04963118
|
||||||
|
atom 27 type 2 force = 0.02703067 0.09376925 0.04972220
|
||||||
|
atom 28 type 2 force = -0.02692617 -0.09369001 -0.04979135
|
||||||
|
|
||||||
|
Total force = 0.331184 Total SCF correction = 0.000146
|
||||||
|
|
||||||
|
|
||||||
|
Computing stress (Cartesian axis) and pressure
|
||||||
|
|
||||||
|
total stress (Ry/bohr**3) (kbar) P= -995.03
|
||||||
|
-0.00701236 -0.00000006 -0.00020599 -1031.55 -0.01 -30.30
|
||||||
|
-0.00000006 -0.00643450 0.00000026 -0.01 -946.55 0.04
|
||||||
|
-0.00020599 0.00000026 -0.00684539 -30.30 0.04 -1006.99
|
||||||
|
|
||||||
|
|
||||||
|
Writing all to output data dir ./pwscf.save/
|
||||||
|
|
||||||
|
init_run : 0.66s CPU 0.68s WALL ( 1 calls)
|
||||||
|
electrons : 5.90s CPU 5.97s WALL ( 1 calls)
|
||||||
|
forces : 0.57s CPU 0.57s WALL ( 1 calls)
|
||||||
|
stress : 0.13s CPU 0.13s WALL ( 1 calls)
|
||||||
|
|
||||||
|
Called by init_run:
|
||||||
|
wfcinit : 0.08s CPU 0.08s WALL ( 1 calls)
|
||||||
|
potinit : 0.56s CPU 0.56s WALL ( 1 calls)
|
||||||
|
hinit0 : 0.01s CPU 0.02s WALL ( 1 calls)
|
||||||
|
|
||||||
|
Called by electrons:
|
||||||
|
c_bands : 4.34s CPU 4.39s WALL ( 14 calls)
|
||||||
|
sum_band : 0.54s CPU 0.54s WALL ( 14 calls)
|
||||||
|
v_of_rho : 0.97s CPU 0.99s WALL ( 15 calls)
|
||||||
|
mix_rho : 0.08s CPU 0.08s WALL ( 14 calls)
|
||||||
|
|
||||||
|
Called by c_bands:
|
||||||
|
init_us_2 : 0.05s CPU 0.05s WALL ( 29 calls)
|
||||||
|
init_us_2:cp : 0.05s CPU 0.05s WALL ( 29 calls)
|
||||||
|
regterg : 4.29s CPU 4.34s WALL ( 14 calls)
|
||||||
|
|
||||||
|
Called by *egterg:
|
||||||
|
rdiaghg : 0.15s CPU 0.15s WALL ( 82 calls)
|
||||||
|
h_psi : 3.39s CPU 3.43s WALL ( 83 calls)
|
||||||
|
g_psi : 0.02s CPU 0.02s WALL ( 68 calls)
|
||||||
|
|
||||||
|
Called by h_psi:
|
||||||
|
h_psi:calbec : 0.15s CPU 0.15s WALL ( 83 calls)
|
||||||
|
vloc_psi : 3.08s CPU 3.12s WALL ( 83 calls)
|
||||||
|
add_vuspsi : 0.13s CPU 0.13s WALL ( 83 calls)
|
||||||
|
|
||||||
|
General routines
|
||||||
|
calbec : 0.17s CPU 0.17s WALL ( 88 calls)
|
||||||
|
fft : 0.15s CPU 0.15s WALL ( 126 calls)
|
||||||
|
ffts : 0.02s CPU 0.02s WALL ( 14 calls)
|
||||||
|
fftw : 3.17s CPU 3.20s WALL ( 2738 calls)
|
||||||
|
|
||||||
|
|
||||||
|
PWSCF : 7.28s CPU 7.37s WALL
|
||||||
|
|
||||||
|
|
||||||
|
This run was terminated on: 21:39: 3 9Jan2022
|
||||||
|
|
||||||
|
=------------------------------------------------------------------------------=
|
||||||
|
JOB DONE.
|
||||||
|
=------------------------------------------------------------------------------=
|
||||||
|
|
@ -0,0 +1,62 @@
|
||||||
|
############################################################
|
||||||
|
## Succinic acid molecular crystal from the X23 dataset
|
||||||
|
############################################################
|
||||||
|
&CONTROL
|
||||||
|
calculation='scf'
|
||||||
|
tprnfor = .true.
|
||||||
|
tstress=.true.
|
||||||
|
/
|
||||||
|
|
||||||
|
&SYSTEM
|
||||||
|
ibrav = 0
|
||||||
|
nat = 28
|
||||||
|
ntyp = 3
|
||||||
|
ecutwfc = 40
|
||||||
|
vdw_corr='dft-d2'
|
||||||
|
/
|
||||||
|
|
||||||
|
&ELECTRONS
|
||||||
|
conv_thr = 1.0e-8
|
||||||
|
/
|
||||||
|
CELL_PARAMETERS {angstrom}
|
||||||
|
5.4658881 0.0000000 -0.0064642
|
||||||
|
0.0000000 8.7402311 0.0000000
|
||||||
|
-0.1461485 0.0000000 5.1056962
|
||||||
|
ATOMIC_SPECIES
|
||||||
|
C 12.011 C-q4.gth
|
||||||
|
O 15.999 O-q6.gth
|
||||||
|
H 1.008 H-q1.gth
|
||||||
|
# Equivalent to:
|
||||||
|
# C 12.011 C.pbe-hgh.UPF
|
||||||
|
# O 15.999 O.pbe-hgh.UPF
|
||||||
|
# H 1.008 H.pbe-hgh.UPF
|
||||||
|
K_POINTS gamma
|
||||||
|
ATOMIC_POSITIONS {angstrom}
|
||||||
|
H 5.18880 7.27720 4.60380
|
||||||
|
H 0.13090 1.46300 0.49550
|
||||||
|
H 5.26190 5.83320 2.05090
|
||||||
|
H 0.05780 2.90710 3.04830
|
||||||
|
H 0.99920 7.80180 0.72890
|
||||||
|
H 4.32060 0.93850 4.37030
|
||||||
|
H 0.92610 5.30860 3.28180
|
||||||
|
H 4.39360 3.43170 1.81750
|
||||||
|
H 2.91770 7.73000 3.02560
|
||||||
|
H 2.40200 1.01020 2.07370
|
||||||
|
H 2.99080 5.38030 0.47270
|
||||||
|
H 2.32900 3.35990 4.62650
|
||||||
|
C 0.30810 8.14950 4.94730
|
||||||
|
C 5.01170 0.59070 0.15190
|
||||||
|
C 0.38110 4.96080 2.39450
|
||||||
|
C 4.93860 3.77940 2.70480
|
||||||
|
C 1.32350 8.44680 3.87140
|
||||||
|
C 3.99630 0.29350 1.22780
|
||||||
|
C 1.39650 4.66360 1.31850
|
||||||
|
C 3.92320 4.07670 3.78070
|
||||||
|
O 1.27950 0.70910 3.14440
|
||||||
|
O 4.04030 8.03110 1.95480
|
||||||
|
O 1.35260 3.66100 0.59160
|
||||||
|
O 3.96720 5.07920 4.50770
|
||||||
|
O 2.25880 7.51930 3.77840
|
||||||
|
O 3.06090 1.22090 1.32080
|
||||||
|
O 2.33190 5.59100 1.22550
|
||||||
|
O 2.98780 3.14920 3.87370
|
||||||
Loading…
Reference in New Issue