[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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