<meta http-equiv="Content-Type" content="text/html; charset=GB18030"><div><span style="font-family: Arial; font-size: small;">Dear All,</span></div><div><div style="font-family: "lucida Grande", Verdana, "Microsoft YaHei";"><font face="Arial" size="2" style="line-height: 22.1px;"><div><div><br></div><div>I try to use M06 exchange in libxc 4.3.4 by specifying input_dft='MGGA_C_M06', but the run complains that " It looks like one or more Libxc names have been put as input, but since v7.0 the index notation only is allowed. Check the QE user guide or the comments in this routine."</div><div><br></div><div>I checked the user guide, but the problem is that I cannot find any index notation for this exchange. Any idea ?</div><div><br></div><div>    Program NEB v.7.1 starts on  8Dec2022 at 19:34:40</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 <a href="http://www.quantum-espresso.org/" rel="noopener" target="_blank" style="outline: none; cursor: pointer; color: rgb(44, 74, 119);">http://www.quantum-espresso.org</a>",</div><div>     in publications or presentations arising from this work. More details at</div><div>     <a href="http://www.quantum-espresso.org/quote" rel="noopener" target="_blank" style="outline: none; cursor: pointer; color: rgb(44, 74, 119);">http://www.quantum-espresso.org/quote</a></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>     182918 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 matching_shortIDs (1):</div><div>     It looks like one or more Libxc names have been put as input, but since v7.0 the index notation only is allowed. Check the QE user guide or the comments in this routine.</div><div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div></div><div><br></div><div><br></div><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        = 798,</div><div>  ds                = 1.D0,</div><div>  opt_scheme        = 'broyden',</div><div>  first_last_opt    = .TRUE.,</div><div>  minimum_image     = .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/ONCV' ,</div><div>/</div><div>&SYSTEM</div><div>                       ibrav = 4,</div><div>                   celldm(1) = 15.929074771,</div><div>                   celldm(3) = 3.14,</div><div>                         nat = 39,</div><div>                        ntyp = 3,</div><div>                     ecutwfc = 79 ,</div><div>                     ecutrho = 311 ,</div><div>                   input_dft = 'MGGA_C_M06',</div><div>                 occupations = 'smearing' ,</div><div>                     degauss = 0.05D0 ,</div><div>                    smearing = 'marzari-vanderbilt' ,</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  H.pbe-hgh.UPF</div><div>    H   1.0079  O.pbe-hgh.UPF</div><div>   Pd   106.40  Pd.pbe-sp-hgh.UPF</div><div>BEGIN_POSITIONS</div><div>FIRST_IMAGE</div><div>ATOMIC_POSITIONS angstrom</div><div>H             0.7787112809        5.6416135430        9.4721629960</div><div>H             0.7774029326        4.0914558726        9.4722924978</div><div>O             0.1994593648        4.8670085228        9.3351134888</div><div>Pd           -0.0017816645        0.0013044354        6.9053999358</div><div>Pd           -2.8191098005        4.8683200447        6.8943151399</div><div>Pd            5.6234048226        0.0074194591        6.8926553912</div><div>Pd            2.8174768399        4.8676750917        6.8896966295</div><div>Pd           -1.4080334387        2.4262644336        6.8941973013</div><div>Pd            4.2134256701        2.4335831018        6.9019738963</div><div>Pd            1.4079822956        2.4267321115        6.8923068605</div><div>Pd            2.8043957155        0.0081358348        6.8941605995</div><div>Pd           -0.0071053408        4.8683483972        6.9274888902</div><div>Pd            0.0000000000        3.2444308140        4.5883180590    0   0   0</div><div>Pd            5.6195190110        3.2444308140        4.5883180590    0   0   0</div><div>Pd            1.4048797530        0.8111077030        4.5883180590    0   0   0</div><div>Pd           -1.4048797530        5.6777539240        4.5883180590    0   0   0</div><div>Pd            7.0243987640        0.8111077030        4.5883180590    0   0   0</div><div>Pd            4.2146392590        5.6777539240        4.5883180590    0   0   0</div><div>Pd            4.2146392590        0.8111077030        4.5883180590    0   0   0</div><div>Pd            1.4048797530        5.6777539240        4.5883180590    0   0   0</div><div>Pd            2.8097595060        3.2444308140        4.5883180590    0   0   0</div><div>Pd            2.8097595060        1.6222154070        2.2941590300    0   0   0</div><div>Pd            0.0000000000        6.4888616280        2.2941590300    0   0   0</div><div>Pd            1.4048797530        4.0555385170        2.2941590300    0   0   0</div><div>Pd           -1.4048797530        4.0555385170        2.2941590300    0   0   0</div><div>Pd            4.2146392590        4.0555385170        2.2941590300    0   0   0</div><div>Pd            0.0000000000        1.6222154070        2.2941590300    0   0   0</div><div>Pd           -2.8097595060        6.4888616280        2.2941590300    0   0   0</div><div>Pd            5.6195190110        1.6222154070        2.2941590300    0   0   0</div><div>Pd            2.8097595060        6.4888616280        2.2941590300    0   0   0</div><div>Pd            0.0000000000        0.0000000000        0.0000000000    0   0   0</div><div>Pd           -2.8097595060        4.8666462210        0.0000000000    0   0   0</div><div>Pd            5.6195190110        0.0000000000        0.0000000000    0   0   0</div><div>Pd            2.8097595060        4.8666462210        0.0000000000    0   0   0</div><div>Pd           -1.4048797530        2.4333231100        0.0000000000    0   0   0</div><div>Pd            4.2146392590        2.4333231100        0.0000000000    0   0   0</div><div>Pd            1.4048797530        2.4333231100        0.0000000000    0   0   0</div><div>Pd            2.8097595060        0.0000000000        0.0000000000    0   0   0</div><div>Pd            0.0000000000        4.8666462210        0.0000000000    0   0   0</div><div>LAST_IMAGE</div><div>ATOMIC_POSITIONS angstrom</div><div>H             3.5944112809        5.6416135430        9.4721629960</div><div>H             3.5944029326        4.0914558726        9.4722924978</div><div>O             3.0164593648        4.8670085228        9.3351134888</div><div>Pd           -0.0017816645        0.0013044354        6.9053999358</div><div>Pd           -2.8191098005        4.8683200447        6.8943151399</div><div>Pd            5.6234048226        0.0074194591        6.8926553912</div><div>Pd            2.8174768399        4.8676750917        6.8896966295</div><div>Pd           -1.4080334387        2.4262644336        6.8941973013</div><div>Pd            4.2134256701        2.4335831018        6.9019738963</div><div>Pd            1.4079822956        2.4267321115        6.8923068605</div><div>Pd            2.8043957155        0.0081358348        6.8941605995</div><div>Pd           -0.0071053408        4.8683483972        6.9274888902</div><div>Pd            0.0000000000        3.2444308140        4.5883180590    0   0   0</div><div>Pd            5.6195190110        3.2444308140        4.5883180590    0   0   0</div><div>Pd            1.4048797530        0.8111077030        4.5883180590    0   0   0</div><div>Pd           -1.4048797530        5.6777539240        4.5883180590    0   0   0</div><div>Pd            7.0243987640        0.8111077030        4.5883180590    0   0   0</div><div>Pd            4.2146392590        5.6777539240        4.5883180590    0   0   0</div><div>Pd            4.2146392590        0.8111077030        4.5883180590    0   0   0</div><div>Pd            1.4048797530        5.6777539240        4.5883180590    0   0   0</div><div>Pd            2.8097595060        3.2444308140        4.5883180590    0   0   0</div><div>Pd            2.8097595060        1.6222154070        2.2941590300    0   0   0</div><div>Pd            0.0000000000        6.4888616280        2.2941590300    0   0   0</div><div>Pd            1.4048797530        4.0555385170        2.2941590300    0   0   0</div><div>Pd           -1.4048797530        4.0555385170        2.2941590300    0   0   0</div><div>Pd            4.2146392590        4.0555385170        2.2941590300    0   0   0</div><div>Pd            0.0000000000        1.6222154070        2.2941590300    0   0   0</div><div>Pd           -2.8097595060        6.4888616280        2.2941590300    0   0   0</div><div>Pd            5.6195190110        1.6222154070        2.2941590300    0   0   0</div><div>Pd            2.8097595060        6.4888616280        2.2941590300    0   0   0</div><div>Pd            0.0000000000        0.0000000000        0.0000000000    0   0   0</div><div>Pd           -2.8097595060        4.8666462210        0.0000000000    0   0   0</div><div>Pd            5.6195190110        0.0000000000        0.0000000000    0   0   0</div><div>Pd            2.8097595060        4.8666462210        0.0000000000    0   0   0</div><div>Pd           -1.4048797530        2.4333231100        0.0000000000    0   0   0</div><div>Pd            4.2146392590        2.4333231100        0.0000000000    0   0   0</div><div>Pd            1.4048797530        2.4333231100        0.0000000000    0   0   0</div><div>Pd            2.8097595060        0.0000000000        0.0000000000    0   0   0</div><div>Pd            0.0000000000        4.8666462210        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 style="font-family: "lucida Grande", Verdana, "Microsoft YaHei";"><font face="Arial" size="2" style="line-height: 22.1px;">Regards</font></div></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>