[QE-users] Run error of using M06 functional with libxc 6.0.0
Paolo Giannozzi
paolo.giannozzi at uniud.it
Fri Dec 23 09:52:20 CET 2022
The parameters of DFT-D3 depend upon the functional. The functional you
are using is not among those recognized by DFT-D3. See routine
"setfuncpar" in dft-d3/core.f90
Paolo
On 23/12/2022 01:31, Jibiao Li wrote:
> 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" <faferrar at sissa.it>;
> *Date:* Thu, Dec 22, 2022 10:00 PM
> *To:* "Quantum ESPRESSO users Forum"<users at 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-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://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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> _______________________________________________
> The Quantum ESPRESSO community stands by the Ukrainian
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> effects that the Russian military offensive has on their
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> and economic cooperation amongst peoples
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--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216
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