<div dir="ltr"><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>Fabrizio<br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Wed, Jun 30, 2021 at 2:59 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> <br>Dear All,</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>% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> task # 28<br> from set_dft_from_name : error # 1<br> NO SHORTNAME: unrecognized dft<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br><br> task # 2 from set_dft_from_name : error # 1<br> NO SHORTNAME: unrecognized dft<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br><br>The input files are shown below. Please give me some idea to remove this error.</div><div><br></div><div>phonons at Gamma<br> &inputph<br> tr2_ph=1.0d-14,<br> prefix='1',<br> epsil=.true.,<br> alpha_mix(1)=0.15,<br> amass(1)=15.999,<br> amass(2)=1.0079,<br> amass(3)=106.40,<br> outdir='./',<br> fildyn='1.dynG',<br> /<br>0.0 0.0 0.0<br><br></div><div><br></div><div><br></div><div> &CONTROL<br> calculation = 'scf' ,<br> restart_mode = 'from_scratch' ,<br> outdir = './' ,<br> pseudo_dir = '/home/yons/pseudo/PAW' ,<br> prefix = '1' ,<br> tstress = .true. ,<br> tprnfor = .true. ,<br> /<br> &SYSTEM<br> ibrav = 4,<br> celldm(1) = 15.947783067,<br> celldm(3) = 3.14,<br> nat = 39,<br> ntyp = 3,<br> ecutwfc = 49 ,<br> ecutrho = 451 ,<br> input_dft = 'sla+pw+b88x+vdw1' ,<br> occupations = 'smearing' ,<br> degauss = 0.02D0 ,<br> smearing = 'methfessel-paxton' ,<br>/<br> &ELECTRONS<br> electron_maxstep = 299,<br> mixing_beta = 0.2D0 ,<br> diagonalization = 'david' ,<br> /<br>ATOMIC_SPECIES<br> O 15.999 O.pbe-n-kjpaw_psl.0.1.UPF <br> H 1.0079 H.pbe-kjpaw_psl.0.1.UPF <br> Pd 106.40 Pd.pbe-n-kjpaw_psl.1.0.0.UPF<br>ATOMIC_POSITIONS angstrom <br>H 0.7803326377 5.6448950042 9.4887927971<br>H 0.7788937776 4.0997182484 9.4889920366<br>O 0.1957076109 4.8728272753 9.3741016082<br>Pd -0.0034296573 0.0014144093 6.9143506120<br>Pd -2.8256458696 4.8739852104 6.9027155588<br>Pd 5.6289800763 0.0088663748 6.9004038971<br>Pd 2.8204122746 4.8732614000 6.8978338006<br>Pd -1.4123068696 2.4279575024 6.9025440801<br>Pd 4.2166521253 2.4365595000 6.9107612093<br>Pd 1.4089095751 2.4286380383 6.8999484912<br>Pd 2.8054567910 0.0096247961 6.9024268102<br>Pd -0.0095804764 4.8741055042 6.9360334133<br>Pd 0.0000000000 3.2482683480 4.5937451520 0 0 0<br>Pd 5.6261658150 3.2482683480 4.5937451520 0 0 0<br>Pd 1.4065414540 0.8120670870 4.5937451520 0 0 0<br>Pd -1.4065414540 5.6844696090 4.5937451520 0 0 0<br>Pd 7.0327072690 0.8120670870 4.5937451520 0 0 0<br>Pd 4.2196243610 5.6844696090 4.5937451520 0 0 0<br>Pd 4.2196243610 0.8120670870 4.5937451520 0 0 0<br>Pd 1.4065414540 5.6844696090 4.5937451520 0 0 0<br>Pd 2.8130829080 3.2482683480 4.5937451520 0 0 0<br>Pd 2.8130829080 1.6241341740 2.2968725760 0 0 0<br>Pd 0.0000000000 6.4965366960 2.2968725760 0 0 0<br>Pd 1.4065414540 4.0603354350 2.2968725760 0 0 0<br>Pd -1.4065414540 4.0603354350 2.2968725760 0 0 0<br>Pd 4.2196243610 4.0603354350 2.2968725760 0 0 0<br>Pd 0.0000000000 1.6241341740 2.2968725760 0 0 0<br>Pd -2.8130829080 6.4965366960 2.2968725760 0 0 0<br>Pd 5.6261658150 1.6241341740 2.2968725760 0 0 0<br>Pd 2.8130829080 6.4965366960 2.2968725760 0 0 0<br>Pd 0.0000000000 0.0000000000 0.0000000000 0 0 0<br>Pd -2.8130829080 4.8724025220 0.0000000000 0 0 0<br>Pd 5.6261658150 0.0000000000 0.0000000000 0 0 0<br>Pd 2.8130829080 4.8724025220 0.0000000000 0 0 0<br>Pd -1.4065414540 2.4362012610 0.0000000000 0 0 0<br>Pd 4.2196243610 2.4362012610 0.0000000000 0 0 0<br>Pd 1.4065414540 2.4362012610 0.0000000000 0 0 0<br>Pd 2.8130829080 0.0000000000 0.0000000000 0 0 0<br>Pd 0.0000000000 4.8724025220 0.0000000000 0 0 0<br>K_POINTS automatic <br> 4 4 1 0 0 0 <br><br></div><br><div><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>
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