Hi, Fabrizio
I am pretty sure that the QE 7.1 is correctly linked to libxc 6.0.0
I tried 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".
I tried to use PBE+D3/M06 functional by specifying
input_dft='XC-001I-004I-003I-004I-000I-235L', the outcome showed that
"program stopped due to: functional name unknown, must stop!". It also
showed the following warning
"WARNING: an LDA/GGA functional has been found, but Libxc GGA/mGGA
functionals already include the LDA/GGA terms."
How should I resolve these problems?
Program NEB v.7.1 starts on 21Dec2022 at 13:24:12
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
<https://eur01.safelinks.protection.outlook.com/?url=http%3A%2F%2Fwww.quantum-espresso.org%2F&data=05%7C01%7Cpaolo.giannozzi%40uniud.it%7C131c9f0c81684b8b6e4708dae47d3aa7%7C6e6ade15296c4224ac581c8ec2fd53a8%7C0%7C0%7C638073523780277781%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000%7C%7C%7C&sdata=0gfZ50ga3c0xN40QYMPeLtEtNPsy1l%2B%2BG3wADwnIfI8%3D&reserved=0>",
in publications or presentations arising from this work. More
details at
http://www.quantum-espresso.org/quote
<https://eur01.safelinks.protection.outlook.com/?url=http%3A%2F%2Fwww.quantum-espresso.org%2Fquote&data=05%7C01%7Cpaolo.giannozzi%40uniud.it%7C131c9f0c81684b8b6e4708dae47d3aa7%7C6e6ade15296c4224ac581c8ec2fd53a8%7C0%7C0%7C638073523780277781%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000%7C%7C%7C&sdata=nDpbpmBRUSF9q07R2nMHRirDfMISaP4oa5lWxGTt8jQ%3D&reserved=0>
Parallel version (MPI), running on 52 processors
MPI processes distributed on 1 nodes
168664 MiB available memory on the printing compute node when the
environment starts
Parsing file: hop.neb.inp
Reading input from pw_1.in
file O.pbe-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 2S 2P renormalized
file H.pbe-kjpaw_psl.1.0.0.UPF: wavefunction(s) 1S renormalized
file Au.pbe-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 6S 5D renormalized
Message from routine matching_shortIDs:
WARNING: an LDA/GGA functional has been found, but Libxc GGA/mGGA
functionals already include the LDA/GGA terms.
IMPORTANT: XC functional enforced from input :
Exchange-correlation= XC-001I-004I-003I-004I-000I-235L
( 1 4 3 4 0 0 235)
Any further DFT definition will be discarded
Please, verify this is what you really want
program stopped due to: functional name unknown
must stop!
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-001I-004I-003I-004I-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://eur01.safelinks.protection.outlook.com/?url=https%3A%2F%2Fwww.scopus.com%2Fauthid%2Fdetail.uri%3FauthorId%3D54944118000&data=05%7C01%7Cpaolo.giannozzi%40uniud.it%7C131c9f0c81684b8b6e4708dae47d3aa7%7C6e6ade15296c4224ac581c8ec2fd53a8%7C0%7C0%7C638073523780277781%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000%7C%7C%7C&sdata=9b0yGlDqZ6vc5IFyzvEJxZ231W6XU4enXW9CAmT9ZyM%3D&reserved=0>
------------------ Original ------------------
*From:* "Quantum ESPRESSO users Forum" <fafer...@sissa.it>;
*Date:* Thu, Dec 22, 2022 10:00 PM
*To:* "Quantum ESPRESSO users Forum"<users@lists.quantum-espresso.org>;
*Subject:* Re: [QE-users] Run error of using M06 functional with libxc 6.0.0
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-boun...@lists.quantum-espresso.org> on behalf of
Jibiao Li <jibia...@foxmail.com>
*Sent:* Wednesday, December 21, 2022 6:40 AM
*To:* users <users@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://eur01.safelinks.protection.outlook.com/?url=https%3A%2F%2Fwww.scopus.com%2Fauthid%2Fdetail.uri%3FauthorId%3D54944118000&data=05%7C01%7Cpaolo.giannozzi%40uniud.it%7C131c9f0c81684b8b6e4708dae47d3aa7%7C6e6ade15296c4224ac581c8ec2fd53a8%7C0%7C0%7C638073523780433569%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000%7C%7C%7C&sdata=cfEgXCuxw%2F0PbS1IrW4NmxtGQBJ31Fs%2FD4OMCL1xKhE%3D&reserved=0>
Web of Science Research ID: F-1905-2016
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