<html><head><meta http-equiv="Content-Type" content="text/html; charset=us-ascii"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">Hi,<div class=""><br class=""></div><div class="">I obtain the following error (only in the gpu version) when I change my ONCV pseudopotential to fully relativistic:</div><div class=""><br class=""></div><div class=""><div style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">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;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> 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;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""><br class=""></span></div><div style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo;" class="">It seems to be due to the pseudopotential file reading error, similar to <a href="https://www.vasp.at/forum/viewtopic.php?t=330" class="">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;" class=""><br class=""></div><div style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo;" class="">The pseudopotentials are SG15 ONCV downloaded from <a href="http://www.quantum-simulation.org/potentials/sg15_oncv/" class="">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;" class="">(<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;" class="">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;" class=""><br class=""></div><div style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo;" class="">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;" class="">(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;" class=""><br class=""></div><div style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo;" class=""><div style="margin: 0px; font-stretch: normal; line-height: normal;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">&CONTROL</span></div><div style="margin: 0px; font-stretch: normal; line-height: normal;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> title = '9009114.cif'</span></div><div style="margin: 0px; font-stretch: normal; line-height: normal;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> calculation = 'scf'</span></div><div style="margin: 0px; font-stretch: normal; line-height: normal;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> restart_mode = 'from_scratch'</span></div><div style="margin: 0px; font-stretch: normal; line-height: normal;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> outdir = 'scf'</span></div><div style="margin: 0px; font-stretch: normal; line-height: normal;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> pseudo_dir = './'</span></div><div style="margin: 0px; font-stretch: normal; line-height: normal;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> prefix = '9009114'</span></div><div style="margin: 0px; font-stretch: normal; line-height: normal;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> disk_io = 'none'</span></div><div style="margin: 0px; font-stretch: normal; line-height: normal;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> nstep = 400</span></div><div style="margin: 0px; font-stretch: normal; line-height: normal;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> /</span></div><div style="margin: 0px; font-stretch: normal; line-height: normal;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> &SYSTEM</span></div><div style="margin: 0px; font-stretch: normal; line-height: normal;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> ibrav = 4</span></div><div style="margin: 0px; font-stretch: normal; line-height: normal;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> celldm(1) = 8.60770253529410</span></div><div style="margin: 0px; font-stretch: normal; line-height: normal;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> celldm(3) = 1.53172338090011</span></div><div style="margin: 0px; font-stretch: normal; line-height: normal;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> nat = 3</span></div><div style="margin: 0px; font-stretch: normal; line-height: normal;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> ntyp = 2</span></div><div style="margin: 0px; font-stretch: normal; line-height: normal;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> ecutwfc = 70</span></div><div style="margin: 0px; font-stretch: normal; line-height: normal;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> /</span></div><div style="margin: 0px; font-stretch: normal; line-height: normal;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> &ELECTRONS</span></div><div style="margin: 0px; font-stretch: normal; line-height: normal;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> electron_maxstep = 200</span></div><div style="margin: 0px; font-stretch: normal; line-height: normal;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> conv_thr = 1.0D-10</span></div><div style="margin: 0px; font-stretch: normal; line-height: normal;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> mixing_beta = 0.7</span></div><div style="margin: 0px; font-stretch: normal; line-height: normal;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> diagonalization = 'david'</span></div><div style="margin: 0px; font-stretch: normal; line-height: normal;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> /</span></div><div style="margin: 0px; font-stretch: normal; line-height: normal; min-height: 13px;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""></span><br class=""></div><div style="margin: 0px; font-stretch: normal; line-height: normal;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">ATOMIC_SPECIES</span></div><div style="margin: 0px; font-stretch: normal; line-height: normal;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> Pb 207.2000000000 Pb_ONCV_PBE_FR-1.0.upf</span></div><div style="margin: 0px; font-stretch: normal; line-height: normal;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> I 126.9040000000 I_ONCV_PBE-1.2.upf</span></div><div style="margin: 0px; font-stretch: normal; line-height: normal;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">ATOMIC_POSITIONS crystal</span></div><div style="margin: 0px; font-stretch: normal; line-height: normal;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">Pb 0.00000 0.00000 0.00000</span></div><div style="margin: 0px; font-stretch: normal; line-height: normal;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">I 0.33333 0.66667 0.26500</span></div><div style="margin: 0px; font-stretch: normal; line-height: normal;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">I 0.66667 0.33334 0.73500</span></div><div style="margin: 0px; font-stretch: normal; line-height: normal;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">K_POINTS automatic</span></div><div style="margin: 0px; font-stretch: normal; line-height: normal;" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">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;" class=""><br class=""></div><div style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo;" class=""><br class=""></div><div class="">Thanks,</div><div class="">Zeeshan</div><div class=""><br class="">
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<div dir="auto" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><div dir="auto" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><div dir="auto" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><div dir="auto" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">--<br class="">Zeeshan Ahmad</div><div dir="auto" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">Postdoctoral Researcher<br class="">Pritzker School of Molecular Engineering<br class="">University of Chicago<br class=""></div></div></div></div>
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