<html><head><meta http-equiv="Content-Type" content="text/html; charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><div class="">Hi,</div><div class=""><br class=""></div><div class="">I ran a calculation using SG15 ONCV pseudopotentials (for one of the elements) which don't have the PSWFC section for projwfc.x. My system contains Pb and I atoms, out of the pseudopotential for I was taken from <a href="https://github.com/pipidog/ONCVPSP" class="">https://github.com/pipidog/ONCVPSP</a> (FR SG15, contains the PSWFC section) but the Pb psuedopotential was <span style="font-family: Menlo; font-size: 11px;" class="">Pb_ONCV_PBE_FR-1.0.upf and does not contain PSWFC section.</span></div><div class=""><span style="font-family: Menlo; font-size: 11px;" class=""><br class=""></span></div><div class=""><font face="Menlo" class=""><span style="font-size: 11px;" class="">To get projwfc running (without rerunning the expensive hybrid scf calculation), I regenerated the FR pseudopotential for Pb with oncvpsp-3.3.1 version and with the same mesh size (There is still difference in total_psenergy in PP_HEADER). Using this pseudopotential, I added the PSWFC section in the used Pb pseudopotential located in </span></font><span style="font-family: Menlo; font-size: 11px;" class="">outdir/prefix.save/</span><span style="font-size: 11px; font-family: Menlo;" class="">. However, when I run projwfc.x, I get the following error: </span></div><div class=""><font face="Menlo" class=""><span style="font-size: 11px;" class=""><br class=""></span></font></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="">Error in routine fill_nlmchi (1):</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=""> wrong # of atomic wfcs</span></div></div><div class=""><font face="Menlo" class=""><span style="font-size: 11px;" class=""><br class=""></span></font></div><div class="">On checking, the value of nwfc is 256 and the value of natomwfc is 128, equal to the value from beginning of output file:</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="">" Starting wfcs are 112 randomized atomic wfcs + 108 random wfcs”</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=""><span style="font-variant-ligatures: no-common-ligatures" class="">So, it seems there is no possibility of hacking my way into running projwfc.x and I would have to rerun the scf calculation with the new pseuodopotential?</span></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="">Also, when I run projwfc.x without adding PSWFC section to Pb pseudopotential located in outdir/prefix.save/, the projwfc runs without giving an error but it assumes all atoms are I. Is this a bug?</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=""><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=""><span style="font-variant-ligatures: no-common-ligatures" class="">Thanks,</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="">Zeeshan</span></div><br class=""><div 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=""><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=""><span style="font-style: normal;" class=""><font face="Arial" size="1" class="">Zeeshan Ahmad</font></span></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=""><span style="font-style: normal;" class=""><font face="Arial" size="1" class="">Postdoctoral Researcher<br class="">Pritzker School of Molecular Engineering<br class="">University of Chicago</font></span><br class=""></div></div></div></div></div></div></div>
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