<meta http-equiv="Content-Type" content="text/html; charset=GB18030"><div><font style="background-color: rgb(255, 255, 255);"></font>Hi, Fabrizio<b></b><i></i><u></u><sub></sub><sup></sup><strike></strike><br></div><div><div><br></div><div>I have successfully compiled libxc v4.3.4 with QE 6.4.1 by specifying the flags in DFLAGS</div><div><br></div><div>DFLAGS = -D__LIBXC -D__INTEL -D__FFTW3 -D__MPI -D__PARA<br>LD_LIBS = -L/home/yons/codes/libxc-5.0.0/lib -lxcf90 -lxc<br><b></b><i></i><u></u><sub></sub><sup></sup><strike></strike></div><div><br></div><div>It seems that libxc v5.0.0 does not work with QE 6.5</div><div><br></div><div>Thanks</div><div><br></div><div>Jibiao Li <br></div><div style="font-size: 12px;font-family: Arial Narrow;padding:2px 0 2px 0;">------------------ Original ------------------</div><div style="font-size: 12px;background:#efefef;padding:8px;"><div><b>From:</b> "Fabrizio Ferrari"<ferrariruffino.fz@gmail.com>;</div><div><b>Date:</b> Mon, Jun 22, 2020 04:48 PM</div><div><b>To:</b> "Quantum ESPRESSO users Forum"<users@lists.quantum-espresso.org>;<wbr></div><div></div><div><b>Subject:</b> Re: [QE-users] Error from calculations with NCPP+SCAN</div></div><div><br></div><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 class="gmail_attr" dir="ltr">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 class="gmail_attr" dir="ltr">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 align="left" 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"><div style="font-size:14px;font-family:Verdana;color:rgb(0,0,0)"><div><i><font color="#0000ff" face="Times New Roman" size="2"><b>Dr. Jibiao Li, </b></font></i></div><div><i><font color="#0000ff" face="Times New Roman" size="2"><b>Department of Material Science and Engineering</b></font></i></div><div><i><font color="#0000ff" face="Times New Roman" size="2"><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 color="#0000ff" face="Times New Roman" size="2"><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 color="#0000ff" face="Times New Roman" size="2"><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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