<div dir="ltr"><div dir="ltr"><div>The projwfc.x code checks that the number of available atomic wavefunctions is the same as in the scf calculation. There are two good reasons to do that:</div><div>1.  to provide a consistency check, and</div>2.  to be able to use the variable "natomwfc", read from the xml data file, to allocate atomic wavefunctions and related arrays.<br><div>In principle however one might use different sets of atomic (or not even atomic) wavefunctions for starting the scf and for computing projection. I think that "natomwfc" is the only variable, related to atomic wavefunctions, that is taken from the scf calculation . So you may try to set natomwfc to the desired value after the call to read_file_new. If this does not work, it will fail in a spectacular way, so no danger (or no more than usual) of producing bad numbers.<br></div></div><br><div class="gmail_quote"><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;"><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></blockquote><div><br></div><div>it's not that the code "assumes all atoms are I": it considers only I atoms because Pb atoms have no atomic wavefunctions so they are nonexistent for the code.<br></div><div> </div><div>Paolo</div><div><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;"><div style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo"><span style="font-variant-ligatures:no-common-ligatures"></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"><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"><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><span style="font-style:normal"><font size="1" face="Arial">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"><span style="font-style:normal"><font size="1" face="Arial">Postdoctoral Researcher<br>Pritzker School of Molecular Engineering<br>University of Chicago</font></span><br></div></div></div></div></div></div></div>
</div>
<br></div>_______________________________________________<br>
Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu" rel="noreferrer" target="_blank">www.max-centre.eu</a>)<br>
users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
<a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a></blockquote></div><br clear="all"><br>-- <br><div dir="ltr" class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div>Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>Univ. Udine, via delle Scienze 206, 33100 Udine, Italy<br>Phone +39-0432-558216, fax +39-0432-558222<br><br></div></div></div></div></div></div>