<div dir="auto">It is possible to reproduce the sg15 pseudos, using the input files provided on their website and the specific old version of the oncv code. Using any other version of oncv can produce ghost states<br><br><div data-smartmail="gmail_signature">-- <br>Lorenzo Paulatto</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Fri, 19 Feb 2021, 08:51 Zeeshan Ahmad, <<a href="mailto:azeeshan@uchicago.edu">azeeshan@uchicago.edu</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div style="word-wrap:break-word;line-break:after-white-space"><div>Hi,</div><div><br></div><div>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" target="_blank" rel="noreferrer">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">Pb_ONCV_PBE_FR-1.0.upf and does not contain PSWFC section.</span></div><div><span style="font-family:Menlo;font-size:11px"><br></span></div><div><font face="Menlo"><span style="font-size:11px">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">outdir/prefix.save/</span><span style="font-size:11px;font-family:Menlo">. However, when I run projwfc.x, I get the following error: </span></div><div><font face="Menlo"><span style="font-size:11px"><br></span></font></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">Error in routine fill_nlmchi (1):</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">     wrong # of atomic wfcs</span></div></div><div><font face="Menlo"><span style="font-size:11px"><br></span></font></div><div>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><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">"    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"><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"><span style="font-variant-ligatures:no-common-ligatures">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"><br></div><div style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo">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"><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"><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"><span style="font-variant-ligatures:no-common-ligatures">Thanks,</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">Zeeshan</span></div><br><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;word-wrap:break-word;line-break:after-white-space"><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;word-wrap:break-word;line-break:after-white-space"><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;word-wrap:break-word;line-break:after-white-space"><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;word-wrap:break-word;line-break:after-white-space"><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;word-wrap:break-word;line-break:after-white-space"><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;word-wrap:break-word;line-break:after-white-space"><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;word-wrap:break-word;line-break:after-white-space">--<br><span style="font-style:normal"><font face="Arial" size="1">Zeeshan Ahmad</font></span></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;word-wrap:break-word;line-break:after-white-space"><span style="font-style:normal"><font face="Arial" size="1">Postdoctoral Researcher<br>Pritzker School of Molecular Engineering<br>University of Chicago</font></span><br></div></div></div></div></div></div></div>
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