[QE-users] Run error of using M06 functional with libxc 6.0.0
Fabrizio Ferrari Ruffino
faferrar at sissa.it
Thu Dec 22 15:00:49 CET 2022
Hello,
are you sure Libxc was correctly linked when compiling QE?
In case, details on how to link it are present in the user_guide (Doc folder).
Cheers,
Fabrizio
________________________________
From: users <users-bounces at lists.quantum-espresso.org> on behalf of Jibiao Li <jibiaoli at foxmail.com>
Sent: Wednesday, December 21, 2022 6:40 AM
To: users <users at lists.quantum-espresso.org>
Subject: [QE-users] Run error of using M06 functional with libxc 6.0.0
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<https://www.scopus.com/authid/detail.uri?authorId=54944118000>
Web of Science Research ID: F-1905-2016<https://publons.com/researcher/2283103/jibiao-li/>
<https://publons.com/researcher/2283103/jibiao-li/>
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