<div dir="ltr"><div>Yes I was writing to you privately because I forgot to tell you that the libxc implementation works in v6.5, while in v6.4.1 it is much more limited and it doesn't get beef functionals for sure (as many others). So besides what I told you, you should also use QE v6.5 to employ beef functionals.</div><div>Best,</div><div><br></div><div>Fabrizio</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Mon, Jun 29, 2020 at 1:31 PM Jibiao Li <<a href="mailto:jibiaoli@foxmail.com">jibiaoli@foxmail.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>Hi, Fabrizio,</div><div><br></div><div>Thank you for the kind reply. I specified input_dft ='GGA_XC_BEEFVDW', but the error remains: unrecognized dft</div><div><div><br></div><div>Did I do something wrong with the input ?</div><div><br></div><div>Regards</div><div><br></div><div>Jibiao Li</div><div><br></div><div style="font-size:12px;font-family:Arial Narrow;padding:2px 0px">------------------ Original ------------------</div><div style="font-size:12px;background:rgb(239,239,239) none repeat scroll 0% 0%;padding:8px"><div><b>From:</b> "Fabrizio Ferrari"<<a href="mailto:ferrariruffino.fz@gmail.com" target="_blank">ferrariruffino.fz@gmail.com</a>>;</div><div><b>Date:</b> Mon, Jun 29, 2020 07:25 PM</div><div><b>To:</b> "Quantum ESPRESSO users Forum"<<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>>;</div><div></div><div><b>Subject:</b> Re: [QE-users] Unrecognized dft when specifying BEEF-vdW functional</div></div><div><br></div><div dir="ltr"><div>With 'complete name' I mean the full name written in bold type in that list. So, if you want the GGA_XC_BEEFVDW one, you should type: input_dft='GGA_XC_BEEFVDW'.</div><div>In case of more than one functional you just type the names separated by white spaces.</div><div>In this way QE should recognize the functional<br></div>Hope it helps<br></div><br><div class="gmail_quote"><div class="gmail_attr" dir="ltr">On Mon, Jun 29, 2020 at 12:51 PM Jibiao Li <<a href="mailto:jibiaoli@foxmail.com" target="_blank">jibiaoli@foxmail.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>Hi, Fabrizio,</div><div><br></div><div>In the list, it shows "GGA_XC_BEEFVDW (id=286): BEEF-vdW exchange-correlation". So what string should I input? I had tried 'BEEF', 'BEEFVDW', 'BEEF_VDW', and 'BEEF-VDW', but all these cases gave me the same error: unrecognized dft. I don't know what should I do to resolve this problem. Further help is need. </div><div><br></div><div>Best</div><div><br></div><div><div><br></div><div><br></div><div style="font-size:12px;font-family:Arial Narrow;padding:2px 0px">------------------ Original ------------------</div><div style="font-size:12px;background:rgb(239,239,239) none repeat scroll 0% 0%;padding:8px"><div><b>From:</b> "Fabrizio Ferrari"<<a href="mailto:ferrariruffino.fz@gmail.com" target="_blank">ferrariruffino.fz@gmail.com</a>>;</div><div><b>Date:</b> Mon, Jun 29, 2020 06:03 PM</div><div><b>To:</b> "Quantum ESPRESSO users Forum"<<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>>;</div><div></div><div><b>Subject:</b> Re: [QE-users] Unrecognized dft when specifying BEEF-vdW functional</div></div><div><br></div><div dir="ltr"><div>You can try the libxc version too, but then you have to put the complete names of the functionals you want in the 'input_dft' string. You should check for the various beef functionals available in the libxc list here:</div><div><a href="https://www.tddft.org/programs/libxc/functionals/" target="_blank">https://www.tddft.org/programs/libxc/functionals/</a></div><div>and then type the ones you want in the input_dft string. They should be available in v4.3.4 too.<br></div><div>Cheers<br></div></div><br><div class="gmail_quote"><div class="gmail_attr" dir="ltr">On Mon, Jun 29, 2020 at 11:48 AM Jibiao Li <<a href="mailto:jibiaoli@foxmail.com" target="_blank">jibiaoli@foxmail.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>Hi, All</div><div>Isn't the BEEF functional included in LIBXC 4.3.4? Does the errors suggest that it may not be included in LIBXC 4.3.4? </div><div>Best</div><div>Jibiao Li<br></div><div><div><br></div><div><br></div><div style="font-size:12px;font-family:Arial Narrow;padding:2px 0px">------------------ Original ------------------</div><div style="font-size:12px;background:rgb(239,239,239) none repeat scroll 0% 0%;padding:8px"><div><b>From:</b> "Fabrizio Ferrari"<<a href="mailto:ferrariruffino.fz@gmail.com" target="_blank">ferrariruffino.fz@gmail.com</a>>;</div><div><b>Date:</b> Mon, Jun 29, 2020 05:37 PM</div><div><b>To:</b> "Quantum ESPRESSO users Forum"<<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>>;</div><div></div><div><b>Subject:</b> Re: [QE-users] Unrecognized dft when specifying BEEF-vdW functional</div></div><div><br></div><div dir="ltr"><div>Hello,</div><div>I don't know much about BEEF functionals, but the corresponding library in QE (LIBBEEF, which is independent from libxc) was added quite recently. Perhaps you should try with the develop version of QE.</div><div>Hope it helps, cheers</div><div><br></div><div>Fabrizio<br></div></div><br><div class="gmail_quote"><div class="gmail_attr" dir="ltr">On Mon, Jun 29, 2020 at 10:33 AM Jibiao Li <<a href="mailto:jibiaoli@foxmail.com" target="_blank">jibiaoli@foxmail.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>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:0px 0px 10px;border-color:currentcolor currentcolor rgb(228,229,230);border-style:none none solid;border-width:0px 0px 1px;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;display:inline;white-space:normal;float:none;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: <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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