<meta http-equiv="Content-Type" content="text/html; charset=GB18030"><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: 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;" align="left"><div style="font-size:14px;font-family:Verdana;color:#000;"><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; display: inline !important; white-space: normal; orphans: 2; float: none; -webkit-text-stroke-width: 0px; background-color: transparent;">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: jibiaoli@yznu.edu.cn, jibiaoli@foxmail.com, jibiao.li@hotmail.com</b></font></i></div><div><i><font size="2" face="Times New Roman" color="#0000ff"><b>Homepage: https://www.researchgate.net/profile/Jibiao_Li</b></font></i></div>








</div></div>