Hi, all
I try to use M06 functional with libxc by specifying input_dft =
'XC-000I-000I-000I-000I-000I-235L' , but the calculation complains that
"XC-000I-000I-000I-000I-000I-235L: unrecognized dft". What should I do to
correctly use M06 functional in QE 7.1?
Program NEB v.7.1 starts on 21Dec2022 at 13:36:16
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 52
processors
MPI processes distributed on 1 nodes
168681 MiB available memory on the printing compute node
when the environment starts
Parsing file: hop.neb.inp
Reading input from pw_1.in
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine set_dft_from_name (1):
XC-000I-000I-000I-000I-000I-235L: unrecognized dft
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
BEGIN
BEGIN_PATH_INPUT
&PATH
restart_mode = 'from_scratch',
string_method = 'neb',
nstep_path = 198,
ds = 1.D0,
opt_scheme = 'broyden',
first_last_opt = .TRUE.,
num_of_images = 11,
k_max = 0.7D0,
k_min = 0.5D0,
CI_scheme = 'auto',
/
END_PATH_INPUT
BEGIN_ENGINE_INPUT
&CONTROL
prefix = 'hop',
outdir = './',
pseudo_dir =
'/home/jibiaoli/pseudo/PAW',
/
&SYSTEM
ibrav = 4,
celldm(1)
= 16.515834966,
celldm(3)
= 3.1,
nat = 39,
ntyp = 3,
ecutwfc = 49 ,
ecutrho = 451 ,
input_dft
= 'XC-000I-000I-000I-000I-000I-235L' ,
occupations =
'smearing' ,
degauss = 0.02D0 ,
smearing
= 'methfessel-paxton' ,
vdw_corr = 'DFT-D3',
/
&ELECTRONS
electron_maxstep = 299,
mixing_beta =
0.2D0 ,
diagonalization = 'david' ,
/
ATOMIC_SPECIES
O 15.999 O.pbe-n-kjpaw_psl.1.0.0.UPF
H 1.0079 H.pbe-kjpaw_psl.1.0.0.UPF
Au 196.966 Au.pbe-n-kjpaw_psl.1.0.0.UPF
BEGIN_POSITIONS
FIRST_IMAGE
ATOMIC_POSITIONS angstrom
H 0.8392869510
5.8176180293 10.1127997969
H 0.8410254135
4.2764621573 10.1117522725
O 0.2455566799
5.0463423524 10.0700550380
Au -0.0128030666
-0.0001156461 7.3235708936
Au -2.9363433954
5.0450414184 7.3080302835
Au 5.8146017182
0.0045923969 7.3091971751
Au 2.9034504547
5.0448810469 7.3052673999
Au -1.4747889293
2.5162664762 7.3082492263
Au 4.3568852276
2.5224002657 7.3248194871
Au 1.4457670386
2.5182291315 7.3101848548
Au 2.8958943125
0.0067184887 7.3090658553
Au -0.0208677614
5.0455295247 7.2718789732
Au 0.0000000000
3.3639659130 4.7573662180
0 0 0
Au 5.8265598770
3.3639659130 4.7573662180
0 0 0
Au 1.4566399690
0.8409914780 4.7573662180
0 0 0
Au -1.4566399690
5.8869403480 4.7573662180
0 0 0
Au 7.2831998460
0.8409914780 4.7573662180
0 0 0
Au 4.3699199080
5.8869403480 4.7573662180
0 0 0
Au 4.3699199080
0.8409914780 4.7573662180
0 0 0
Au 1.4566399690
5.8869403480 4.7573662180
0 0 0
Au 2.9132799380
3.3639659130 4.7573662180
0 0 0
Au 2.9132799380
1.6819829570 2.3786831090
0 0 0
Au -0.0000000000
6.7279318270 2.3786831090
0 0 0
Au 1.4566399690
4.2049573920 2.3786831090
0 0 0
Au -1.4566399690
4.2049573920 2.3786831090
0 0 0
Au 4.3699199080
4.2049573920 2.3786831090
0 0 0
Au -0.0000000000
1.6819829570 2.3786831090
0 0 0
Au -2.9132799380
6.7279318270 2.3786831090
0 0 0
Au 5.8265598770
1.6819829570 2.3786831090
0 0 0
Au 2.9132799380
6.7279318270 2.3786831090
0 0 0
Au 0.0000000000
0.0000000000 0.0000000000
0 0 0
Au -2.9132799380
5.0459488700 0.0000000000
0 0 0
Au 5.8265598770
0.0000000000 0.0000000000
0 0 0
Au 2.9132799380
5.0459488700 0.0000000000
0 0 0
Au -1.4566399690
2.5229744350 0.0000000000
0 0 0
Au 4.3699199080
2.5229744350 0.0000000000
0 0 0
Au 1.4566399690
2.5229744350 0.0000000000
0 0 0
Au 2.9132799400
0.0000000000 -0.0000000030
0 0 0
Au -0.0000000000
5.0459488700 0.0000000000
0 0 0
LAST_IMAGE
ATOMIC_POSITIONS angstrom
H 3.7511151963
5.8194030783 10.1326930761
H 3.7531415794
4.2747323706 10.1316633179
O 3.1616092725
5.0462496153 10.0682204223
Au -0.0125623733
0.0051455197 7.3036500398
Au -2.9225001054
5.0447991094 7.3006723129
Au 5.8090512304
0.0054498418 7.3032282809
Au 2.8936389668
5.0455066850 7.2686224592
Au -1.4705053334
2.5225047285 7.3132531695
Au 4.3584659386
2.5177028398 7.3042943687
Au 1.4383384478
2.5174731987 7.3026622065
Au 2.8995047687
-0.0003137820 7.3121232294
Au -0.0215896401
5.0450042854 7.3022089931
Au 0.0000000000
3.3639659130 4.7573662180
0 0 0
Au 5.8265598770
3.3639659130 4.7573662180
0 0 0
Au 1.4566399690
0.8409914780 4.7573662180
0 0 0
Au -1.4566399690
5.8869403480 4.7573662180
0 0 0
Au 7.2831998460
0.8409914780 4.7573662180
0 0 0
Au 4.3699199080
5.8869403480 4.7573662180
0 0 0
Au 4.3699199080
0.8409914780 4.7573662180
0 0 0
Au 1.4566399690
5.8869403480 4.7573662180
0 0 0
Au 2.9132799380
3.3639659130 4.7573662180
0 0 0
Au 2.9132799380
1.6819829570 2.3786831090
0 0 0
Au 0.0000000000
6.7279318270 2.3786831090
0 0 0
Au 1.4566399690
4.2049573920 2.3786831090
0 0 0
Au -1.4566399690
4.2049573920 2.3786831090
0 0 0
Au 4.3699199080
4.2049573920 2.3786831090
0 0 0
Au -0.0000000000
1.6819829570 2.3786831090
0 0 0
Au -2.9132799380
6.7279318270 2.3786831090
0 0 0
Au 5.8265598770
1.6819829570 2.3786831090
0 0 0
Au 2.9132799380
6.7279318270 2.3786831090
0 0 0
Au 0.0000000000
0.0000000000 0.0000000000
0 0 0
Au -2.9132799380
5.0459488700 0.0000000000
0 0 0
Au 5.8265598770
0.0000000000 0.0000000000
0 0 0
Au 2.9132799380
5.0459488700 0.0000000000
0 0 0
Au -1.4566399690
2.5229744350 0.0000000000
0 0 0
Au 4.3699199080
2.5229744350 0.0000000000
0 0 0
Au 1.4566399690
2.5229744350 0.0000000000
0 0 0
Au 2.9132799400
0.0000000000 -0.0000000030
0 0 0
Au 0.0000000000
5.0459488700 0.0000000000
0 0 0
END_POSITIONS
K_POINTS automatic
4 4 1 0 0 0
END_ENGINE_INPUT
END
Jibiao Li
Department of Materials Science and Engineering
Yangtze Normal University
Juxian Avenue 16, Fuling, Chongqing, China 408100
Scopus Research ID: 54944118000
Web of Science Research ID: F-1905-2016
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