<meta http-equiv="Content-Type" content="text/html; charset=GB18030"><div>Dear QE experts,</div><div><br></div><div>I am performing calculations using QE6.4.1 with LIBXC 4.3.4. However, no matter how I specify input_dft in the input file, the following error message appears:<br></div><div><br></div><div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> task # 2<br> from set_dft_from_name : error # 1<br> BEEF: unrecognized dft<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br></div><div><br></div><div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> task # 12<br> from set_dft_from_name : error # 1<br> BEEFVDW: unrecognized dft<br>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div><br></div><div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> task # 41<br> from set_dft_from_name : error # 1<br> BEEF_VDW: unrecognized dft<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br><br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> task # 18<br> from set_dft_from_name : error # 1<br> BEEF-VDW: unrecognized dft<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br></div><div><br></div><div>Does any one know how should I specify input_dft when using BEEF-vdW functional?</div><div><br></div><div>Thank you so much! I need your help<br></div><div><br></div><div>BEGIN</div>BEGIN_PATH_INPUT<br>&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/pc/pseudo/PAW',<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 = 'beef-vdw',<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-n-kjpaw_psl.1.0.0.UPF<br> H 1.0079 H.pbe-kjpaw_psl.1.0.0.UPF<br> Pd 106.40 Pd.pbe-n-kjpaw_psl.1.0.0.UPF <br>BEGIN_POSITIONS<br>FIRST_IMAGE<br><div>ATOMIC_POSITIONS angstrom <br></div><div>...</div><div>INTERMEDIATE_IMAGE<br>ATOMIC_POSITIONS angstrom <br>...</div><div>LAST_IMAGE<br>ATOMIC_POSITIONS angstrom <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><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>
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