<div dir="ltr"><div>Dear Jibiao,</div><div>I (hopefully) fixed the problem in the develop branch of QE. You can try it. It should be pretty stable since the next release is imminent.</div><div>Cheers,</div><div>Fabrizio<br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Tue, Jul 13, 2021 at 11:47 AM 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><span id="gmail-m_-3836929427637989834span_displayname_paulatz@gmail.com" title="Lorenzo Paulatto">Dear Dr. Lorenzo Paulatto,</span></div><div><span id="gmail-m_-3836929427637989834span_displayname_paulatz@gmail.com" title="Lorenzo Paulatto"><br></span></div><div><span id="gmail-m_-3836929427637989834span_displayname_paulatz@gmail.com" title="Lorenzo Paulatto"><span id="gmail-m_-3836929427637989834span_displayname_paulatz@gmail.com" title="Lorenzo Paulatto">I followed your instruction, and add the lines below into dft_mod.f90</span></span></div><div><span id="gmail-m_-3836929427637989834span_displayname_paulatz@gmail.com" title="Lorenzo Paulatto"><span id="gmail-m_-3836929427637989834span_displayname_paulatz@gmail.com" title="Lorenzo Paulatto"><br></span></span></div><div><span id="gmail-m_-3836929427637989834span_displayname_paulatz@gmail.com" title="Lorenzo Paulatto"><span id="gmail-m_-3836929427637989834span_displayname_paulatz@gmail.com" title="Lorenzo Paulatto"> ! Special case b86b-vdw1 <br> CASE( 'B86B-vdW1' )<br> dft_defined = xclib_set_dft_IDs(1,4,22,0,1,0,0)<br> ! Special case b86x-vdw1 <br> CASE( 'B86X-vdW1' )<br> dft_defined = xclib_set_dft_IDs(1,4,41,0,1,0,0)<br> ! Special case b88-vdw1 <br> CASE( 'B88-vdW1' )<br> dft_defined = xclib_set_dft_IDs(1,4,1,0,1,0,0)<br> ! Special case b88x-vdw1 <br> CASE( 'B88X-vdW1' )<br> dft_defined = xclib_set_dft_IDs(1,4,42,0,1,0,0)<br> ! Special case ggx-vdw1 <br> CASE( 'GGX-vdW1' )<br> dft_defined = xclib_set_dft_IDs(1,4,2,0,1,0,0)<br> ! Special case ob86-vdw1 <br> CASE( 'OB86-vdW1' )<br> dft_defined = xclib_set_dft_IDs(1,4,24,0,1,0,0)<br> ! Special case obK8-vdw1 <br> CASE( 'OBK8-vdW1' )<br> dft_defined = xclib_set_dft_IDs(1,4,23,0,1,0,0)<br> ! Special case pbx-vdw1 <br> CASE( 'PBX-vdW1' )<br> dft_defined = xclib_set_dft_IDs(1,4,3,0,1,0,0)<br> ! Special case pw86-vdw1<br> CASE( 'PW86-vdW1' )<br> dft_defined = xclib_set_dft_IDs(1,4,21,0,1,0,0)<br> ! Special case r860-vdw1 <br> CASE( 'R860-vdW1' )<br> dft_defined = xclib_set_dft_IDs(1,4,30,0,1,0,0)<br> ! Special case rpb-vdw1<br> CASE( 'RPB-vdW1' )<br> dft_defined = xclib_set_dft_IDs(1,4,4,0,1,0,0)<br> ! Special case rw86-vdw1 <br> CASE( 'RW86-vdW1' )<br> dft_defined = xclib_set_dft_IDs(1,4,13,0,1,0,0)<br> ! Special case x3lp-vdw1 <br> CASE( 'X3LP-vdW1' )<br> dft_defined = xclib_set_dft_IDs(1,4,28,0,1,0,0)<br></span></span></div><div><span id="gmail-m_-3836929427637989834span_displayname_paulatz@gmail.com" title="Lorenzo Paulatto"><span id="gmail-m_-3836929427637989834span_displayname_paulatz@gmail.com" title="Lorenzo Paulatto"><br></span></span></div><div><span id="gmail-m_-3836929427637989834span_displayname_paulatz@gmail.com" title="Lorenzo Paulatto"><span id="gmail-m_-3836929427637989834span_displayname_paulatz@gmail.com" title="Lorenzo Paulatto">,as you may see that the </span></span><span id="gmail-m_-3836929427637989834span_displayname_paulatz@gmail.com" title="Lorenzo Paulatto"><span id="gmail-m_-3836929427637989834span_displayname_paulatz@gmail.com" title="Lorenzo Paulatto">numeric codes of the functionals are printed on output files: <br></span></span></div><div><span id="gmail-m_-3836929427637989834span_displayname_paulatz@gmail.com" title="Lorenzo Paulatto"> Exchange-correlation= SLA+PW+B86B+VDW1<br> ( 1 4 22 0 1 0 0)<br></span></div><div><span id="gmail-m_-3836929427637989834span_displayname_paulatz@gmail.com" title="Lorenzo Paulatto"> Exchange-correlation= SLA+PW+B86X+VDW1<br> ( 1 4 41 0 1 0 0)<br></span></div><div><span id="gmail-m_-3836929427637989834span_displayname_paulatz@gmail.com" title="Lorenzo Paulatto"> Exchange-correlation= SLA+PW+B88+VDW1<br> ( 1 4 1 0 1 0 0)<br></span></div><div><span id="gmail-m_-3836929427637989834span_displayname_paulatz@gmail.com" title="Lorenzo Paulatto"> Exchange-correlation= SLA+PW+B88X+VDW1<br> ( 1 4 42 0 1 0 0)<br></span></div><div> Exchange-correlation= SLA+PW+GGX+VDW1<br> ( 1 4 2 0 1 0 0)<br></div><div> Exchange-correlation= SLA+PW+OB86+VDW1<br> ( 1 4 24 0 1 0 0)</div><div> Exchange-correlation= SLA+PW+OBK8+VDW1<br> ( 1 4 23 0 1 0 0)</div><div> Exchange-correlation= SLA+PW+PBX+VDW1<br> ( 1 4 3 0 1 0 0)</div><div> Exchange-correlation= SLA+PW+PW86+VDW1<br> ( 1 4 21 0 1 0 0)</div><div> Exchange-correlation= SLA+PW+R860+VDW1<br> ( 1 4 30 0 1 0 0)</div><div> Exchange-correlation= SLA+PW+RPB+VDW1<br> ( 1 4 4 0 1 0 0)</div><div> Exchange-correlation= SLA+PW+RW86+VDW1<br> ( 1 4 13 0 1 0 0)</div><div> Exchange-correlation= SLA+PW+X3LP+VDW1<br> ( 1 4 28 0 1 0 0)</div><div><br></div><div>However, the recompilation gave the error message below:</div><div><br></div><div>dft_mod.f90(153): error #6784: The number of actual arguments cannot be greater than the number of dummy arguments. [XCLIB_SET_DFT_IDS]</div> dft_defined = xclib_set_dft_IDs(1,4,22,0,1,0,0)<br>---------------------^<br>dft_mod.f90(156): error #6784: The number of actual arguments cannot be greater than the number of dummy arguments. [XCLIB_SET_DFT_IDS]<br> dft_defined = xclib_set_dft_IDs(1,4,41,0,1,0,0)<br>---------------------^<br>dft_mod.f90(159): error #6784: The number of actual arguments cannot be greater than the number of dummy arguments. [XCLIB_SET_DFT_IDS]<br> dft_defined = xclib_set_dft_IDs(1,4,1,0,1,0,0)<br>---------------------^<br>dft_mod.f90(162): error #6784: The number of actual arguments cannot be greater than the number of dummy arguments. [XCLIB_SET_DFT_IDS]<br> dft_defined = xclib_set_dft_IDs(1,4,42,0,1,0,0)<br>---------------------^<br>dft_mod.f90(165): error #6784: The number of actual arguments cannot be greater than the number of dummy arguments. [XCLIB_SET_DFT_IDS]<br> dft_defined = xclib_set_dft_IDs(1,4,2,0,1,0,0)<br>---------------------^<br>dft_mod.f90(168): error #6784: The number of actual arguments cannot be greater than the number of dummy arguments. [XCLIB_SET_DFT_IDS]<br> dft_defined = xclib_set_dft_IDs(1,4,24,0,1,0,0)<br>---------------------^<br>dft_mod.f90(171): error #6784: The number of actual arguments cannot be greater than the number of dummy arguments. [XCLIB_SET_DFT_IDS]<br> dft_defined = xclib_set_dft_IDs(1,4,23,0,1,0,0)<br>---------------------^<br>dft_mod.f90(174): error #6784: The number of actual arguments cannot be greater than the number of dummy arguments. [XCLIB_SET_DFT_IDS]<br> dft_defined = xclib_set_dft_IDs(1,4,3,0,1,0,0)<br>---------------------^<br>dft_mod.f90(177): error #6784: The number of actual arguments cannot be greater than the number of dummy arguments. [XCLIB_SET_DFT_IDS]<br> dft_defined = xclib_set_dft_IDs(1,4,21,0,1,0,0)<br>---------------------^<br>dft_mod.f90(180): error #6784: The number of actual arguments cannot be greater than the number of dummy arguments. [XCLIB_SET_DFT_IDS]<br> dft_defined = xclib_set_dft_IDs(1,4,30,0,1,0,0)<br>---------------------^<br>dft_mod.f90(183): error #6784: The number of actual arguments cannot be greater than the number of dummy arguments. [XCLIB_SET_DFT_IDS]<br> dft_defined = xclib_set_dft_IDs(1,4,4,0,1,0,0)<br>---------------------^<br>dft_mod.f90(186): error #6784: The number of actual arguments cannot be greater than the number of dummy arguments. [XCLIB_SET_DFT_IDS]<br> dft_defined = xclib_set_dft_IDs(1,4,13,0,1,0,0)<br>---------------------^<br>dft_mod.f90(189): error #6784: The number of actual arguments cannot be greater than the number of dummy arguments. [XCLIB_SET_DFT_IDS]<br> dft_defined = xclib_set_dft_IDs(1,4,28,0,1,0,0)<br><br><div><div>What should I do to solve this problem?</div><div><br></div><div>Best</div><div><br></div><div>Jibiao Li<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> "Quantum ESPRESSO users Forum" <<a href="mailto:paulatz@gmail.com" target="_blank">paulatz@gmail.com</a>>;</div><div><b>Date:</b> Wed, Jun 30, 2021 05:23 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><b>Cc:</b> "Quantum ESPRESSO users Forum"<<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>>;</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>On Jun 30 2021, at 10:39 am, Jibiao Li <<a href="mailto:jibiaoli@foxmail.com" target="_blank">jibiaoli@foxmail.com</a>> 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>------------------ Original ------------------</font></font></div><div><div><font style="font-size:12px"><strong>From:</strong></font><font style="font-size:12px"> "Quantum ESPRESSO users Forum" <<a href="mailto:ferrariruffino.fz@gmail.com" target="_blank">ferrariruffino.fz@gmail.com</a>>;</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"<<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>>;</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 style="border: 0px none; width: 0px; height: 0px;" src="https://link.getmailspring.com/open/EB269CE2-9392-4068-BA8C-FD9D5665C63C@getmailspring.com?me=ca1a67e4&recipient=dXNlcnNAbGlzdHMucXVhbnR1bS1lc3ByZXNzby5vcmc%3D" width="0" height="0"><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" target="_blank">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:rgb(0,0,255)"><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:rgb(0,0,255)"><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:rgb(0,0,255)"><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:rgb(0,0,255)"><strong>Juxian Dadao 16#, Fuling, Chongqing, China</strong></span></font></em></font></div><div><font style="font-family:Verdana"><em><span style="color:rgb(0,0,255)"><font style="font-family:Times New Roman"><strong>Email: </strong></font></span></em></font><font style="font-family:Verdana"><em><span style="color:rgb(0,0,255)"><font style="font-family:Times New Roman"><strong><a href="mailto:jibiaoli@yznu.edu.cn" title="mailto:jibiaoli@yznu.edu.cn" target="_blank">jibiaoli@yznu.edu.cn</a></strong></font></span></em></font><font style="font-family:Verdana"><em><span style="color:rgb(0,0,255)"><font style="font-family:Times New Roman"><strong>, </strong></font></span></em></font><font style="font-family:Verdana"><em><span style="color:rgb(0,0,255)"><font style="font-family:Times New Roman"><strong><a href="mailto:jibiaoli@foxmail.com" title="mailto:jibiaoli@foxmail.com" target="_blank">jibiaoli@foxmail.com</a></strong></font></span></em></font><font style="font-family:Verdana"><em><span style="color:rgb(0,0,255)"><font style="font-family:Times New Roman"><strong>, </strong></font></span></em></font><font style="font-family:Verdana"><em><span style="color:rgb(0,0,255)"><font style="font-family:Times New Roman"><strong><a href="mailto:jibiao.li@hotmail.com" title="mailto:jibiao.li@hotmail.com" target="_blank">jibiao.li@hotmail.com</a></strong></font></span></em></font></div></div></div><div>_______________________________________________</div><div>Quantum ESPRESSO is supported by MaX (<a 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