<div dir="ltr"><div>Hello,</div><div>the compatibility check of QE with the latest version v5.0.0 of libxc is still in progress. It will be set in the near future. For now I suggest you to keep using v4.3.4.</div><div>I usually link libxc in QE by adding the flags in DFLAGS, IFLAGS and LD_LIBS in the make.inc file (you can follow the comments inside) generated in the main folder after the configuration.</div><div>If the problem persists, let us know.<br></div><div>Best regards,</div><div><br></div><div>Fabrizio<br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Sun, Jun 21, 2020 at 12:19 PM Kamel Demmouche <<a href="mailto:kdemmouche@gmail.com">kdemmouche@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div class="gmail_default" style="font-family:verdana,sans-serif;color:rgb(11,83,148)">Dear user,</div><div class="gmail_default" style="font-family:verdana,sans-serif;color:rgb(11,83,148)"><br></div><div class="gmail_default" style="font-family:verdana,sans-serif;color:rgb(11,83,148)">I compiled libxc 4.3.4 with q.e. 6.5 (develloper version) for metagga (scan) purpose. It works nice with ONCPP pseudopotentiel. Please see if you don't have compilation issues. </div><div class="gmail_default" style="font-family:verdana,sans-serif;color:rgb(11,83,148)">Best wishes !</div><div class="gmail_default" style="font-family:verdana,sans-serif;color:rgb(11,83,148)"><br></div><div class="gmail_default" style="font-family:verdana,sans-serif;color:rgb(11,83,148)">K--</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">Am So., 21. Juni 2020 um 04:48 Uhr schrieb Jibiao Li <<a href="mailto:jibiaoli@foxmail.com" target="_blank">jibiaoli@foxmail.com</a>>:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div>Dear All,</div><div><br></div><div>I am performing NEB calculations with NCPP+SCAN. I have installed libxc v.5.0 on my computer and specified the library path in the .bashrc file (export LD_LIBRARY_PATH=/home/yons/codes/libxc-5.0.0/lib:$LD_LIBRARY_PATH<br>). However, the neb calculations still complain about libxc with the error below:</div><div><br></div><div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>     task #        26<br>     from SCAN meta-GGA : error #         1<br><br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>     task #        45<br>     from SCAN meta-GGA : error #         1<br>     need LibXC v.3.0.1 or later<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br></div><div><br></div><div>Please help me resolve this error. Thank you so much!<br></div><div><br></div><div>BEGIN_PATH_INPUT</div>&PATH<br>  restart_mode      = 'from_scratch',<br>  string_method     = 'neb',<br>  nstep_path        = 198,<br>  ds                = 1.D0,<br>  opt_scheme        = 'broyden',<br>  first_last_opt    = .TRUE.,<br>  num_of_images     = 9,<br>  k_max             = 0.6D0,<br>  k_min             = 0.6D0,<br>  CI_scheme         = 'auto',<br>/<br>END_PATH_INPUT<br>BEGIN_ENGINE_INPUT<br>&CONTROL<br>  prefix         = 'hdw',<br>  outdir         = './',<br>  pseudo_dir     = '/home/yons/pseudo/HGH',<br>/<br>&SYSTEM<br>                       ibrav = 8,<br>                   celldm(1) = 15.596671813,<br>                   celldm(2) = 1.154699881261,<br>                   celldm(3) = 2.876257,<br>                         nat = 51,<br>                        ntyp = 3,<br>                     ecutwfc = 49 ,<br>                     ecutrho = 411 ,<br>                 occupations = 'smearing' ,<br>                     degauss = 0.05D0 ,<br>                    smearing = 'methfessel-paxton' ,<br>                    vdw_corr = 'DFT-D',<br>           input_dft = 'scan',<br>/<br>&ELECTRONS<br>            electron_maxstep = 199,<br>                 mixing_beta = 0.2D0 ,<br>             diagonalization = 'david' ,<br>/<br>ATOMIC_SPECIES<br>    O   15.999  O.pbe-hgh.UPF <br>    H   1.0079  H.pbe-hgh.UPF<br>   Pd   106.40  Pd.pbe-sp-hgh.UPF <br>BEGIN_POSITIONS<br>FIRST_IMAGE<br>ATOMIC_POSITIONS angstrom  <br><div>...</div><div><br></div><div>INTERMEDIATE_IMAGE<br>ATOMIC_POSITIONS angstrom  <br>...</div><div>LAST_IMAGE<br>ATOMIC_POSITIONS angstrom <br>...<br></div><div>END_POSITIONS<br>K_POINTS automatic <br>  2 2 1   0 0 0 <br>END_ENGINE_INPUT<br>END<br><br></div><br><div><hr style="margin:0px 0px 10px;border-width:0px 0px 1px;border-top-style:initial;border-right-style:initial;border-left-style:initial;border-top-color:initial;border-right-color:initial;border-left-color:initial;border-bottom:1px solid rgb(228,229,230);height:0px;line-height:0;font-size:0px;padding:20px 0px 0px;width:50px" align="left"><div style="font-size:14px;font-family:Verdana;color:rgb(0,0,0)"><div><i><font size="2" face="Times New Roman" color="#0000ff"><b>Dr. Jibiao Li, </b></font></i></div><div><i><font size="2" face="Times New Roman" color="#0000ff"><b>Department of Material Science and Engineering</b></font></i></div><div><i><font size="2" face="Times New Roman" color="#0000ff"><b>Yangtze Normal University</b></font></i></div><div><i><font face="Times New Roman"><font size="2"><font color="#0000ff"><b><span style="text-align:left;text-transform:none;line-height:21px;text-indent:0px;letter-spacing:normal;font-variant:normal;text-decoration:none;word-spacing:0px;white-space:normal;float:none;background-color:transparent;display:inline">Juxian Dadao 16#,</span> Fuling, Chongqing, China</b></font></font></font></i></div><div><i><font size="2" face="Times New Roman" color="#0000ff"><b>Email: <a href="mailto:jibiaoli@yznu.edu.cn" target="_blank">jibiaoli@yznu.edu.cn</a>, <a href="mailto:jibiaoli@foxmail.com" target="_blank">jibiaoli@foxmail.com</a>, <a href="mailto:jibiao.li@hotmail.com" target="_blank">jibiao.li@hotmail.com</a></b></font></i></div><div><i><font size="2" face="Times New Roman" color="#0000ff"><b>Homepage: <a href="https://www.researchgate.net/profile/Jibiao_Li" target="_blank">https://www.researchgate.net/profile/Jibiao_Li</a></b></font></i></div>








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