<meta http-equiv="Content-Type" content="text/html; charset=GB18030"><div><font face="Arial" size="2"><div>Hi, all</div><div><br></div><div>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?</div></font><font face="Arial" size="2"><div><br></div></font><font face="Arial" size="2"><div><br></div><div>     Program NEB v.7.1 starts on 21Dec2022 at 13:36:16 </div><div><br></div><div>     This program is part of the open-source Quantum ESPRESSO suite</div><div>     for quantum simulation of materials; please cite</div><div>         "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);</div><div>         "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);</div><div>         "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);</div><div>          URL http://www.quantum-espresso.org", </div><div>     in publications or presentations arising from this work. More details at</div><div>     http://www.quantum-espresso.org/quote</div><div><br></div><div>     Parallel version (MPI), running on    52 processors</div><div><br></div><div>     MPI processes distributed on     1 nodes</div><div>     168681 MiB available memory on the printing compute node when the environment starts</div><div> </div><div><br></div><div>     Parsing file: hop.neb.inp</div><div>     Reading input from pw_1.in</div><div><br></div><div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div>     Error in routine set_dft_from_name (1):</div><div>     XC-000I-000I-000I-000I-000I-235L: unrecognized dft</div><div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div><br></div></font></div><div><font face="Arial" size="2"><div>BEGIN</div><div>BEGIN_PATH_INPUT</div><div>&PATH</div><div>  restart_mode      = 'from_scratch',</div><div>  string_method     = 'neb',</div><div>  nstep_path        = 198,</div><div>  ds                = 1.D0,</div><div>  opt_scheme        = 'broyden',</div><div>  first_last_opt    = .TRUE.,</div><div>  num_of_images     = 11,</div><div>  k_max             = 0.7D0,</div><div>  k_min             = 0.5D0,</div><div>  CI_scheme         = 'auto',</div><div>/</div><div>END_PATH_INPUT</div><div>BEGIN_ENGINE_INPUT</div><div>&CONTROL</div><div>  prefix         = 'hop',</div><div>  outdir         = './',</div><div>                  pseudo_dir = '/home/jibiaoli/pseudo/PAW',</div><div>/</div><div>&SYSTEM</div><div>                       ibrav = 4,</div><div>                   celldm(1) = 16.515834966,</div><div>                   celldm(3) = 3.1,</div><div>                         nat = 39,</div><div>                        ntyp = 3,</div><div>                     ecutwfc = 49 ,</div><div>                     ecutrho = 451 ,</div><div>                   input_dft = 'XC-000I-000I-000I-000I-000I-235L' ,</div><div>                 occupations = 'smearing' ,</div><div>                     degauss = 0.02D0 ,</div><div>                    smearing = 'methfessel-paxton' ,</div><div><span style="white-space:pre">           </span>    vdw_corr = 'DFT-D3',</div><div>/</div><div>&ELECTRONS</div><div>             electron_maxstep = 299,</div><div>                 mixing_beta = 0.2D0 ,</div><div>             diagonalization = 'david' ,</div><div>/</div><div>ATOMIC_SPECIES</div><div>    O   15.999   O.pbe-n-kjpaw_psl.1.0.0.UPF </div><div>    H   1.0079   H.pbe-kjpaw_psl.1.0.0.UPF</div><div>   Au  196.966   Au.pbe-n-kjpaw_psl.1.0.0.UPF </div><div>BEGIN_POSITIONS</div><div>FIRST_IMAGE</div><div>ATOMIC_POSITIONS angstrom</div><div>H             0.8392869510        5.8176180293       10.1127997969</div><div>H             0.8410254135        4.2764621573       10.1117522725</div><div>O             0.2455566799        5.0463423524       10.0700550380</div><div>Au           -0.0128030666       -0.0001156461        7.3235708936</div><div>Au           -2.9363433954        5.0450414184        7.3080302835</div><div>Au            5.8146017182        0.0045923969        7.3091971751</div><div>Au            2.9034504547        5.0448810469        7.3052673999</div><div>Au           -1.4747889293        2.5162664762        7.3082492263</div><div>Au            4.3568852276        2.5224002657        7.3248194871</div><div>Au            1.4457670386        2.5182291315        7.3101848548</div><div>Au            2.8958943125        0.0067184887        7.3090658553</div><div>Au           -0.0208677614        5.0455295247        7.2718789732</div><div>Au            0.0000000000        3.3639659130        4.7573662180    0   0   0</div><div>Au            5.8265598770        3.3639659130        4.7573662180    0   0   0</div><div>Au            1.4566399690        0.8409914780        4.7573662180    0   0   0</div><div>Au           -1.4566399690        5.8869403480        4.7573662180    0   0   0</div><div>Au            7.2831998460        0.8409914780        4.7573662180    0   0   0</div><div>Au            4.3699199080        5.8869403480        4.7573662180    0   0   0</div><div>Au            4.3699199080        0.8409914780        4.7573662180    0   0   0</div><div>Au            1.4566399690        5.8869403480        4.7573662180    0   0   0</div><div>Au            2.9132799380        3.3639659130        4.7573662180    0   0   0</div><div>Au            2.9132799380        1.6819829570        2.3786831090    0   0   0</div><div>Au           -0.0000000000        6.7279318270        2.3786831090    0   0   0</div><div>Au            1.4566399690        4.2049573920        2.3786831090    0   0   0</div><div>Au           -1.4566399690        4.2049573920        2.3786831090    0   0   0</div><div>Au            4.3699199080        4.2049573920        2.3786831090    0   0   0</div><div>Au           -0.0000000000        1.6819829570        2.3786831090    0   0   0</div><div>Au           -2.9132799380        6.7279318270        2.3786831090    0   0   0</div><div>Au            5.8265598770        1.6819829570        2.3786831090    0   0   0</div><div>Au            2.9132799380        6.7279318270        2.3786831090    0   0   0</div><div>Au            0.0000000000        0.0000000000        0.0000000000    0   0   0</div><div>Au           -2.9132799380        5.0459488700        0.0000000000    0   0   0</div><div>Au            5.8265598770        0.0000000000        0.0000000000    0   0   0</div><div>Au            2.9132799380        5.0459488700        0.0000000000    0   0   0</div><div>Au           -1.4566399690        2.5229744350        0.0000000000    0   0   0</div><div>Au            4.3699199080        2.5229744350        0.0000000000    0   0   0</div><div>Au            1.4566399690        2.5229744350        0.0000000000    0   0   0</div><div>Au            2.9132799400        0.0000000000       -0.0000000030    0   0   0</div><div>Au           -0.0000000000        5.0459488700        0.0000000000    0   0   0</div><div>LAST_IMAGE</div><div>ATOMIC_POSITIONS angstrom </div><div>H             3.7511151963        5.8194030783       10.1326930761</div><div>H             3.7531415794        4.2747323706       10.1316633179</div><div>O             3.1616092725        5.0462496153       10.0682204223</div><div>Au           -0.0125623733        0.0051455197        7.3036500398</div><div>Au           -2.9225001054        5.0447991094        7.3006723129</div><div>Au            5.8090512304        0.0054498418        7.3032282809</div><div>Au            2.8936389668        5.0455066850        7.2686224592</div><div>Au           -1.4705053334        2.5225047285        7.3132531695</div><div>Au            4.3584659386        2.5177028398        7.3042943687</div><div>Au            1.4383384478        2.5174731987        7.3026622065</div><div>Au            2.8995047687       -0.0003137820        7.3121232294</div><div>Au           -0.0215896401        5.0450042854        7.3022089931</div><div>Au            0.0000000000        3.3639659130        4.7573662180    0   0   0</div><div>Au            5.8265598770        3.3639659130        4.7573662180    0   0   0</div><div>Au            1.4566399690        0.8409914780        4.7573662180    0   0   0</div><div>Au           -1.4566399690        5.8869403480        4.7573662180    0   0   0</div><div>Au            7.2831998460        0.8409914780        4.7573662180    0   0   0</div><div>Au            4.3699199080        5.8869403480        4.7573662180    0   0   0</div><div>Au            4.3699199080        0.8409914780        4.7573662180    0   0   0</div><div>Au            1.4566399690        5.8869403480        4.7573662180    0   0   0</div><div>Au            2.9132799380        3.3639659130        4.7573662180    0   0   0</div><div>Au            2.9132799380        1.6819829570        2.3786831090    0   0   0</div><div>Au            0.0000000000        6.7279318270        2.3786831090    0   0   0</div><div>Au            1.4566399690        4.2049573920        2.3786831090    0   0   0</div><div>Au           -1.4566399690        4.2049573920        2.3786831090    0   0   0</div><div>Au            4.3699199080        4.2049573920        2.3786831090    0   0   0</div><div>Au           -0.0000000000        1.6819829570        2.3786831090    0   0   0</div><div>Au           -2.9132799380        6.7279318270        2.3786831090    0   0   0</div><div>Au            5.8265598770        1.6819829570        2.3786831090    0   0   0</div><div>Au            2.9132799380        6.7279318270        2.3786831090    0   0   0</div><div>Au            0.0000000000        0.0000000000        0.0000000000    0   0   0</div><div>Au           -2.9132799380        5.0459488700        0.0000000000    0   0   0</div><div>Au            5.8265598770        0.0000000000        0.0000000000    0   0   0</div><div>Au            2.9132799380        5.0459488700        0.0000000000    0   0   0</div><div>Au           -1.4566399690        2.5229744350        0.0000000000    0   0   0</div><div>Au            4.3699199080        2.5229744350        0.0000000000    0   0   0</div><div>Au            1.4566399690        2.5229744350        0.0000000000    0   0   0</div><div>Au            2.9132799400        0.0000000000       -0.0000000030    0   0   0</div><div>Au            0.0000000000        5.0459488700        0.0000000000    0   0   0</div><div>END_POSITIONS</div><div>K_POINTS automatic </div><div>  4 4 1   0 0 0 </div><div>END_ENGINE_INPUT</div><div>END</div><div><br></div></font></div><div><hr align="left" style="margin: 0 0 10px 0;border: 0;border-bottom:1px solid #E4E5E6;height:0;line-height:0;font-size:0;padding: 20px 0 0 0;width: 50px;"><div style="font-size:14px;font-family:Verdana;color:#000;"><p><font face="Arial" size="1">Jibiao Li</font></p><p><font face="Arial" size="1">Department of Materials Science and Engineering</font></p><p><font face="Arial" size="1">Yangtze Normal University</font></p><p><font face="Arial" size="1">Juxian Avenue 16, Fuling, Chongqing, China 408100</font></p><p><font face="Arial" size="1"></font></p><p><font face="Arial" size="1">Scopus Research ID: <a href="https://www.scopus.com/authid/detail.uri?authorId=54944118000"><font face="Arial"><font face="Arial"><font face="Arial"><font face="Arial">54944118000</font></font></font></font></a></font></p><p><font face="Arial" size="1">Web of Science Research ID: <span style="border: 1px none windowtext; padding: 0px;"><a href="https://publons.com/researcher/2283103/jibiao-li/" target="_blank" title="https://publons.com/researcher/2283103/jibiao-li/" style="">F-1905-2016</a></span></font></p><p><font face="Arial" size="2" style="font-family: Arial; font-size: small; margin: 0px; padding: 0px; border: 0px; outline-style: initial; outline-width: 0px; font-variant-numeric: inherit; font-variant-east-asian: inherit; font-stretch: inherit; line-height: inherit; vertical-align: top; -webkit-font-smoothing: antialiased; white-space: normal; color: rgb(0, 0, 0) !important;"><font face="Arial"><font face="Arial"><span style="font-style: inherit; font-variant: inherit; font-weight: inherit; font-stretch: inherit; line-height: inherit; margin: 0px; padding: 0px; border: 0px; outline: 0px; vertical-align: top; -webkit-font-smoothing: antialiased;"><a href="https://publons.com/researcher/2283103/jibiao-li/" title="https://publons.com/researcher/2283103/jibiao-li/" target="_blank"></a></span></font></font></font><br></p></div></div><div> </div>