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<span style="font-variant-ligatures:no-common-ligatures">In file </span>Pb_ONCV_PBE_FR-1.0.upf</span> the "index" attribute of PP.BETA.N, N=1,..,14, should be index='N'. Apparently format I1 was used to write the index so when N > 10 the attribute has a funny value: index="*". Just edit the file and replace * with the corresponding index.</div><br><div>Paolo<br></div><div><span style="font-variant-ligatures:no-common-ligatures"></span></div>
</div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Fri, Oct 23, 2020 at 3:12 AM Zeeshan Ahmad <<a href="mailto:azeeshan@uchicago.edu">azeeshan@uchicago.edu</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 style="overflow-wrap: break-word;">Hi,<div><br></div><div>I obtain the following error (only in the gpu version) when I change my ONCV pseudopotential to fully relativistic:</div><div><br></div><div><div style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures">FIO-F-225/list-directed read/internal file/lexical error-- unknown token type.</span></div><div style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures"> In source file xmltools.f90, at line number 107</span></div></div><div style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures"><br></span></div><div style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo">It seems to be due to the pseudopotential file reading error, similar to <a href="https://www.vasp.at/forum/viewtopic.php?t=330" target="_blank">https://www.vasp.at/forum/viewtopic.php?t=330</a></div><div style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo"><br></div><div style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo">The pseudopotentials are SG15 ONCV downloaded from <a href="http://www.quantum-simulation.org/potentials/sg15_oncv/" target="_blank">http://www.quantum-simulation.org/potentials/sg15_oncv/</a> </div><div style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo">(<a href="http://www.quantum-simulation.org/potentials/sg15_oncv/sg15_oncv_upf_2020-02-06.tar.gz" style="font-family:Geneva,Arial,Helvetica,sans-serif" target="_blank">sg15_oncv_upf_2020-02-06.tar.gz</a>)</div><div style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo"><br></div><div style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo">The input file which gives the error is:</div><div style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo">(works fine for me when Pb_ONCV_PBE_FR-1.0.upf is replaced with Pb_ONCV_PBE-1.2.upf)</div><div style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo"><br></div><div style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo"><div style="margin:0px;font-stretch:normal;line-height:normal"><span style="font-variant-ligatures:no-common-ligatures">&CONTROL</span></div><div style="margin:0px;font-stretch:normal;line-height:normal"><span style="font-variant-ligatures:no-common-ligatures"> title = '9009114.cif'</span></div><div style="margin:0px;font-stretch:normal;line-height:normal"><span style="font-variant-ligatures:no-common-ligatures"> calculation = 'scf'</span></div><div style="margin:0px;font-stretch:normal;line-height:normal"><span style="font-variant-ligatures:no-common-ligatures"> restart_mode = 'from_scratch'</span></div><div style="margin:0px;font-stretch:normal;line-height:normal"><span style="font-variant-ligatures:no-common-ligatures"> outdir = 'scf'</span></div><div style="margin:0px;font-stretch:normal;line-height:normal"><span style="font-variant-ligatures:no-common-ligatures"> pseudo_dir = './'</span></div><div style="margin:0px;font-stretch:normal;line-height:normal"><span style="font-variant-ligatures:no-common-ligatures"> prefix = '9009114'</span></div><div style="margin:0px;font-stretch:normal;line-height:normal"><span style="font-variant-ligatures:no-common-ligatures"> disk_io = 'none'</span></div><div style="margin:0px;font-stretch:normal;line-height:normal"><span style="font-variant-ligatures:no-common-ligatures"> nstep = 400</span></div><div style="margin:0px;font-stretch:normal;line-height:normal"><span style="font-variant-ligatures:no-common-ligatures"> /</span></div><div style="margin:0px;font-stretch:normal;line-height:normal"><span style="font-variant-ligatures:no-common-ligatures"> &SYSTEM</span></div><div style="margin:0px;font-stretch:normal;line-height:normal"><span style="font-variant-ligatures:no-common-ligatures"> ibrav = 4</span></div><div style="margin:0px;font-stretch:normal;line-height:normal"><span style="font-variant-ligatures:no-common-ligatures"> celldm(1) = 8.60770253529410</span></div><div style="margin:0px;font-stretch:normal;line-height:normal"><span style="font-variant-ligatures:no-common-ligatures"> celldm(3) = 1.53172338090011</span></div><div style="margin:0px;font-stretch:normal;line-height:normal"><span style="font-variant-ligatures:no-common-ligatures"> nat = 3</span></div><div style="margin:0px;font-stretch:normal;line-height:normal"><span style="font-variant-ligatures:no-common-ligatures"> ntyp = 2</span></div><div style="margin:0px;font-stretch:normal;line-height:normal"><span style="font-variant-ligatures:no-common-ligatures"> ecutwfc = 70</span></div><div style="margin:0px;font-stretch:normal;line-height:normal"><span style="font-variant-ligatures:no-common-ligatures"> /</span></div><div style="margin:0px;font-stretch:normal;line-height:normal"><span style="font-variant-ligatures:no-common-ligatures"> &ELECTRONS</span></div><div style="margin:0px;font-stretch:normal;line-height:normal"><span style="font-variant-ligatures:no-common-ligatures"> electron_maxstep = 200</span></div><div style="margin:0px;font-stretch:normal;line-height:normal"><span style="font-variant-ligatures:no-common-ligatures"> conv_thr = 1.0D-10</span></div><div style="margin:0px;font-stretch:normal;line-height:normal"><span style="font-variant-ligatures:no-common-ligatures"> mixing_beta = 0.7</span></div><div style="margin:0px;font-stretch:normal;line-height:normal"><span style="font-variant-ligatures:no-common-ligatures"> diagonalization = 'david'</span></div><div style="margin:0px;font-stretch:normal;line-height:normal"><span style="font-variant-ligatures:no-common-ligatures"> /</span></div><div style="margin:0px;font-stretch:normal;line-height:normal;min-height:13px"><span style="font-variant-ligatures:no-common-ligatures"></span><br></div><div style="margin:0px;font-stretch:normal;line-height:normal"><span style="font-variant-ligatures:no-common-ligatures">ATOMIC_SPECIES</span></div><div style="margin:0px;font-stretch:normal;line-height:normal"><span style="font-variant-ligatures:no-common-ligatures"> Pb 207.2000000000 Pb_ONCV_PBE_FR-1.0.upf</span></div><div style="margin:0px;font-stretch:normal;line-height:normal"><span style="font-variant-ligatures:no-common-ligatures"> I 126.9040000000 I_ONCV_PBE-1.2.upf</span></div><div style="margin:0px;font-stretch:normal;line-height:normal"><span style="font-variant-ligatures:no-common-ligatures">ATOMIC_POSITIONS crystal</span></div><div style="margin:0px;font-stretch:normal;line-height:normal"><span style="font-variant-ligatures:no-common-ligatures">Pb 0.00000 0.00000 0.00000</span></div><div style="margin:0px;font-stretch:normal;line-height:normal"><span style="font-variant-ligatures:no-common-ligatures">I 0.33333 0.66667 0.26500</span></div><div style="margin:0px;font-stretch:normal;line-height:normal"><span style="font-variant-ligatures:no-common-ligatures">I 0.66667 0.33334 0.73500</span></div><div style="margin:0px;font-stretch:normal;line-height:normal"><span style="font-variant-ligatures:no-common-ligatures">K_POINTS automatic</span></div><div style="margin:0px;font-stretch:normal;line-height:normal"><span style="font-variant-ligatures:no-common-ligatures">8 8 6 0 0 0</span></div></div><div style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo"><br></div><div style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo"><br></div><div>Thanks,</div><div>Zeeshan</div><div><br>
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<div dir="auto" style="color:rgb(0,0,0);letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration:none"><div dir="auto" style="color:rgb(0,0,0);letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration:none"><div dir="auto" style="color:rgb(0,0,0);letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration:none"><div dir="auto" style="color:rgb(0,0,0);letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration:none">--<br>Zeeshan Ahmad</div><div dir="auto" style="color:rgb(0,0,0);letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration:none">Postdoctoral Researcher<br>Pritzker School of Molecular Engineering<br>University of Chicago<br></div></div></div></div>
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