<div dir="ltr"><div><div><div><div>Hi Hadi Arefi,<br><br>This is my input file for projwfc, this is quite simple:<br>&PROJWFC<br> prefix='mnvo'<br> outdir='./'<br> ngauss=0, degauss=0.0036748<br>
DeltaE=0.01<br> emin=-2.6<br> emax=17.4<br>/<br><br><br></div>By the way, one friend of mine saw this mail and told me that this may be an issue with the pseudopotentials.<br></div>Espresso needs to read the atomic-wavefunctions from the pseudopotential to do the PDOS. If the pseudo does not contain the wavefunctions, then it will not do the PDOS.<br>
</div>Probably this is the issue. I am using HGH pseudos <br></div>Does it make sense?<br><br>Best<br>Tonatiuh<br><div><div><div><div><div><div><br><br></div></div></div></div></div></div></div><div class="gmail_extra"><br>
<br><div class="gmail_quote">On Mon, Jul 28, 2014 at 10:46 AM, Hadi Arefi <span dir="ltr"><<a href="mailto:hadi.arefi@tyndall.ie" target="_blank">hadi.arefi@tyndall.ie</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
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<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1f497d">Not possible to help you before you attach your input files.<u></u><u></u></span></p>
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<p class="MsoNormal"><b><span style="font-size:10.0pt;font-family:"Tahoma","sans-serif"" lang="EN-US">From:</span></b><span style="font-size:10.0pt;font-family:"Tahoma","sans-serif"" lang="EN-US"> <a href="mailto:pw_forum-bounces@pwscf.org" target="_blank">pw_forum-bounces@pwscf.org</a> [mailto:<a href="mailto:pw_forum-bounces@pwscf.org" target="_blank">pw_forum-bounces@pwscf.org</a>]
<b>On Behalf Of </b>Tonatiuh Rangel Gordillo<br>
<b>Sent:</b> 28 July 2014 18:06<br>
<b>To:</b> <a href="mailto:pw_forum@pwscf.org" target="_blank">pw_forum@pwscf.org</a><br>
<b>Subject:</b> [Pw_forum] Fwd: generating PDOS is missing for some atoms<u></u><u></u></span></p><div><div class="h5">
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<p class="MsoNormal">Hello, <u></u><u></u></p>
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<p class="MsoNormal"><u></u> <u></u></p>
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<p class="MsoNormal">I am using projwfc.x to generate the PDOS on all atoms of my system.<u></u><u></u></p>
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<p class="MsoNormal">At the end, the program ends up without any error or warning, but I find only files with the PDOS on only one kind of atom.<u></u><u></u></p>
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<p class="MsoNormal">I have three kinds of atoms, Mn, V and O.<u></u><u></u></p>
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<p class="MsoNormal">In the standard output, I can see that only the pseudopotential of Oxygen is read. That is, the following kind of lines appear but only for oxygen:<u></u><u></u></p>
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<p class="MsoNormal"> Atomic states used for projection<u></u><u></u></p>
<p> (read from pseudopotential files):<u></u><u></u></p>
<p> state # 1: atom 1 (O ), wfc 1 (l=0)... etc..<u></u><u></u></p>
<p><u></u> <u></u></p>
<p>So, I am not sure why other pseudos are not read (or they are not reported).<u></u><u></u></p>
<p>At the very end, Lodwin charges equal to zero are reported for non-Oxygen atoms.<u></u><u></u></p>
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<p class="MsoNormal">It does not seems normal to me that I only get the PDOS on one kind of atoms..<u></u><u></u></p>
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<p class="MsoNormal">Is this a known issue?<u></u><u></u></p>
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<p class="MsoNormal">How can I get the PDOS on all atoms of my system?<u></u><u></u></p>
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<p class="MsoNormal"><br>
Best<span style="color:#888888"><u></u><u></u></span></p>
<p><span style="color:#888888">Tonatiuh Rangel<u></u><u></u></span></p>
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