<meta http-equiv="Content-Type" content="text/html; charset=GB18030"><div>Thank you so much for your kind reply. Many thanks </div><div><div><br></div><div><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>                                                                                                                        "Quantum ESPRESSO users Forum"                                                                                    <paulatz@gmail.com>;</div><div><b>Date:</b> Wed, Jun 30, 2021 05:23 PM</div><div><b>To:</b> "Quantum ESPRESSO users Forum"<users@lists.quantum-espresso.org>;<wbr></div><div><b>Cc:</b> "Quantum ESPRESSO users Forum"<users@lists.quantum-espresso.org>;<wbr></div><div><b>Subject:</b> Re: [QE-users] unrecognized dft in phonon calculations</div></div><div><br></div><div>As a quick workaround, you can edit XClib/dft_mod.f90 and add a create shortname for the functional combination you want to use (it is extremely easy). The numeric codes of the functional are printed on output during the SCF calculations, i.e.</div><div><font style="font-family:monospace">    Exchange-correlation= PBE</font></div><div><font style="font-family:monospace">                          (   1   4   3   4   0   0   0)</font></div><br><div>Then recompile the code.</div><br><div>hth</div><br><div>--<br><span style="font-size:0.9em;color:gray;">Lorenzo Paulatto - Paris<span></span></span></div><div class="gmail_quote_attribution">On Jun 30 2021, at 10:39 am, Jibiao Li <jibiaoli@foxmail.com> wrote:</div><blockquote><div>Dear Fabrizio,</div><div><br></div><div>During my calculations, I found that only this combination gives acceptable description about the system. This means this conbination must be used if we expect useful outcomes. Please tell me is there any other way to continue my calculations?</div><div><br></div><div>Best</div><div><br></div><div>Jibiao Li</div><div><br></div><div><div><br></div><div><br></div><div><font style="font-size:12px"><font style="  ; ">------------------ Original ------------------</font></font></div><div><div><font style="font-size:12px"><strong>From:</strong></font><font style="font-size:12px"> "Quantum ESPRESSO users Forum" <ferrariruffino.fz@gmail.com>;</font></div><div><font style="font-size:12px"><strong>Date:</strong></font><font style="font-size:12px"> Wed, Jun 30, 2021 04:21 PM</font></div><div><font style="font-size:12px"><strong>To:</strong></font><font style="font-size:12px"> "Quantum ESPRESSO users Forum"<users@lists.quantum-espresso.org>;</font></div><div><font style="font-size:12px"><strong>Subject:</strong></font><font style="font-size:12px"> Re: [QE-users] unrecognized dft in phonon calculations</font></div></div><div><br></div><div><div>Hello,</div><div>up to now not all the possible combinations of single dft terms are allowed for nonscf calculations, but only the ones identified by the 'short names'. They are listed in the comment block in Modules/funct.f90. This might change in the near future.</div><div>Cheers,</div><div><div>Fabrizio</div></div></div><br><img class="mailspring-open" width="0" height="0" style="border:0; width:0; height:0;" src="https://link.getmailspring.com/open/EB269CE2-9392-4068-BA8C-FD9D5665C63C@getmailspring.com?me=ca1a67e4&recipient=dXNlcnNAbGlzdHMucXVhbnR1bS1lc3ByZXNzby5vcmc%3D"><div class="gmail_quote"><div class="gmail_attr"><div>On Wed, Jun 30, 2021 at 2:59 AM Jibiao Li <<a href="mailto:jibiaoli@foxmail.com" title="mailto:jibiaoli@foxmail.com">jibiaoli@foxmail.com</a>> wrote:</div></div><blockquote><div><div> </div><div>Dear All,</div></div><div><br></div><div>I try to calculate phonon at gamma with input_dft='sla+pw+b88x+vdw1'. The scf calculation goes smoothly, but an error appeared in the phonon calculation. Below is the error message:</div><div><br></div><div><div>% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div>     task #        28</div><div>     from set_dft_from_name : error #         1</div><div>     NO SHORTNAME: unrecognized dft</div><div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><br><div>   task #        2     from set_dft_from_name : error #         1</div><div>     NO SHORTNAME: unrecognized dft</div><div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><br><div>The input files are shown below. Please give me some idea to remove this error.</div></div><div><br></div><div><div>phonons at Gamma</div><div> &inputph</div><div>  tr2_ph=1.0d-14,</div><div>  prefix='1',</div><div>  epsil=.true.,</div><div>  alpha_mix(1)=0.15,</div><div>  amass(1)=15.999,</div><div>  amass(2)=1.0079,</div><div>  amass(3)=106.40,</div><div>  outdir='./',</div><div>  fildyn='1.dynG',</div><div> /</div><div>0.0 0.0 0.0</div><br></div><div><br></div><div><br></div><div><div> &CONTROL</div><div>                calculation = 'scf' ,</div><div>                restart_mode = 'from_scratch' ,</div><div>                      outdir = './' ,</div><div>                  pseudo_dir = '/home/yons/pseudo/PAW' ,</div><div>                      prefix = '1' ,</div><div>                     tstress = .true. ,</div><div>                     tprnfor = .true. ,</div><div> /</div><div> &SYSTEM</div><div>                       ibrav = 4,</div><div>                   celldm(1) = 15.947783067,</div><div>                   celldm(3) = 3.14,</div><div>                         nat = 39,</div><div>                        ntyp = 3,</div><div>                     ecutwfc = 49 ,</div><div>                     ecutrho = 451 ,</div><div>                   input_dft = 'sla+pw+b88x+vdw1' ,</div><div>                 occupations = 'smearing' ,</div><div>                     degauss = 0.02D0 ,</div><div>                    smearing = 'methfessel-paxton' ,</div><div>/</div><div> &ELECTRONS</div><div>            electron_maxstep = 299,</div><div>                 mixing_beta = 0.2D0 ,</div><div>             diagonalization = 'david' ,</div><div> /</div><div>ATOMIC_SPECIES</div><div>    O   15.999  O.pbe-n-kjpaw_psl.0.1.UPF</div><div>    H   1.0079  H.pbe-kjpaw_psl.0.1.UPF</div><div>   Pd   106.40  Pd.pbe-n-kjpaw_psl.1.0.0.UPF</div><div>ATOMIC_POSITIONS angstrom</div><div>H             0.7803326377        5.6448950042        9.4887927971</div><div>H             0.7788937776        4.0997182484        9.4889920366</div><div>O             0.1957076109        4.8728272753        9.3741016082</div><div>Pd           -0.0034296573        0.0014144093        6.9143506120</div><div>Pd           -2.8256458696        4.8739852104        6.9027155588</div><div>Pd            5.6289800763        0.0088663748        6.9004038971</div><div>Pd            2.8204122746        4.8732614000        6.8978338006</div><div>Pd           -1.4123068696        2.4279575024        6.9025440801</div><div>Pd            4.2166521253        2.4365595000        6.9107612093</div><div>Pd            1.4089095751        2.4286380383        6.8999484912</div><div>Pd            2.8054567910        0.0096247961        6.9024268102</div><div>Pd           -0.0095804764        4.8741055042        6.9360334133</div><div>Pd            0.0000000000        3.2482683480        4.5937451520    0   0   0</div><div>Pd            5.6261658150        3.2482683480        4.5937451520    0   0   0</div><div>Pd            1.4065414540        0.8120670870        4.5937451520    0   0   0</div><div>Pd           -1.4065414540        5.6844696090        4.5937451520    0   0   0</div><div>Pd            7.0327072690        0.8120670870        4.5937451520    0   0   0</div><div>Pd            4.2196243610        5.6844696090        4.5937451520    0   0   0</div><div>Pd            4.2196243610        0.8120670870        4.5937451520    0   0   0</div><div>Pd            1.4065414540        5.6844696090        4.5937451520    0   0   0</div><div>Pd            2.8130829080        3.2482683480        4.5937451520    0   0   0</div><div>Pd            2.8130829080        1.6241341740        2.2968725760    0   0   0</div><div>Pd            0.0000000000        6.4965366960        2.2968725760    0   0   0</div><div>Pd            1.4065414540        4.0603354350        2.2968725760    0   0   0</div><div>Pd           -1.4065414540        4.0603354350        2.2968725760    0   0   0</div><div>Pd            4.2196243610        4.0603354350        2.2968725760    0   0   0</div><div>Pd            0.0000000000        1.6241341740        2.2968725760    0   0   0</div><div>Pd           -2.8130829080        6.4965366960        2.2968725760    0   0   0</div><div>Pd            5.6261658150        1.6241341740        2.2968725760    0   0   0</div><div>Pd            2.8130829080        6.4965366960        2.2968725760    0   0   0</div><div>Pd            0.0000000000        0.0000000000        0.0000000000    0   0   0</div><div>Pd           -2.8130829080        4.8724025220        0.0000000000    0   0   0</div><div>Pd            5.6261658150        0.0000000000        0.0000000000    0   0   0</div><div>Pd            2.8130829080        4.8724025220        0.0000000000    0   0   0</div><div>Pd           -1.4065414540        2.4362012610        0.0000000000    0   0   0</div><div>Pd            4.2196243610        2.4362012610        0.0000000000    0   0   0</div><div>Pd            1.4065414540        2.4362012610        0.0000000000    0   0   0</div><div>Pd            2.8130829080        0.0000000000        0.0000000000    0   0   0</div><div>Pd            0.0000000000        4.8724025220        0.0000000000    0   0   0</div><div>K_POINTS automatic</div><div>  4 4 1   0 0 0</div><br></div><br><div><div><div><font style="font-family:Verdana"><em><span style="color:#0000ff"><font style="font-family:Times New Roman"><strong>Dr. Jibiao Li,</strong></font></span></em></font></div><div><font style="font-family:Verdana"><em><span style="color:#0000ff"><font style="font-family:Times New Roman"><strong>Department of Material Science and Engineering</strong></font></span></em></font></div><div><font style="font-family:Verdana"><em><span style="color:#0000ff"><font style="font-family:Times New Roman"><strong>Yangtze Normal University</strong></font></span></em></font></div><div><font style="font-family:Verdana"><em><font style="font-family:Times New Roman"><span style="color:#0000ff"><strong>Juxian Dadao 16#, Fuling, Chongqing, China</strong></span></font></em></font></div><div><font style="font-family:Verdana"><em><span style="color:#0000ff"><font style="font-family:Times New Roman"><strong>Email: </strong></font></span></em></font><font style="font-family:Verdana"><em><span style="color:#0000ff"><font style="font-family:Times New Roman"><strong><a href="mailto:jibiaoli@yznu.edu.cn" title="mailto:jibiaoli@yznu.edu.cn">jibiaoli@yznu.edu.cn</a></strong></font></span></em></font><font style="font-family:Verdana"><em><span style="color:#0000ff"><font style="font-family:Times New Roman"><strong>, </strong></font></span></em></font><font style="font-family:Verdana"><em><span style="color:#0000ff"><font style="font-family:Times New Roman"><strong><a href="mailto:jibiaoli@foxmail.com" title="mailto:jibiaoli@foxmail.com">jibiaoli@foxmail.com</a></strong></font></span></em></font><font style="font-family:Verdana"><em><span style="color:#0000ff"><font style="font-family:Times New Roman"><strong>, </strong></font></span></em></font><font style="font-family:Verdana"><em><span style="color:#0000ff"><font style="font-family:Times New Roman"><strong><a href="mailto:jibiao.li@hotmail.com" title="mailto:jibiao.li@hotmail.com">jibiao.li@hotmail.com</a></strong></font></span></em></font></div></div></div><div>_______________________________________________</div><div>Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu" title="http://www.max-centre.eu">www.max-centre.eu</a>)</div><div>users mailing list <a href="mailto:users@lists.quantum-espresso.org" title="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a></div><div><a href="https://lists.quantum-espresso.org/mailman/listinfo/users" title="https://lists.quantum-espresso.org/mailman/listinfo/users">https://lists.quantum-espresso.org/mailman/listinfo/users</a></div></blockquote></div></div><div>_______________________________________________</div><div>Quantum ESPRESSO is supported by MaX (www.max-centre.eu)</div><div>users mailing list users@lists.quantum-espresso.org</div><div>https://lists.quantum-espresso.org/mailman/listinfo/users</div></blockquote></div>