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Dear Yevgen<br>
<br>
I did many convergency tests (using PWscf) on MgO and MgO2 using
various PAW pseudopotentials (all without core-hole). All
successfully. As I was not able to do any PAW XSpectra calculations
on the diamond-testbed my last trials are based on NC and US
pseudopotentials. This <a moz-do-not-send="true"
id="yui_3_16_0_1_1440758701185_6932" class="" target="_blank"
href="http://www.quantum-espresso.org/wp-content/uploads/upf_files/Mg.pbe-nsp-bpaw.UPF">Mg.pbe-nsp-bpaw.UPF</a>
was the file I used for my first calculations. I have no idea how I
modify it using ATOMPAW because until now I used ld1 for PP
generation, so I excluded it until now.<br>
<br>
The upf2plotcore.sh script does not work with recent UPF versions so
my tries are based on the wave function of the ld1.x calculation.<br>
<br>
Thanks for your kind help<br>
Adrian<br>
<br>
<div class="moz-cite-prefix">Am 28.08.2015 um 13:09 schrieb Yevgen
Melikhov:<br>
</div>
<blockquote
cite="mid:835045780.2539875.1440760187563.JavaMail.yahoo@mail.yahoo.com"
type="cite">
<div style="color:#000; background-color:#fff;
font-family:Helvetica Neue-Light, Helvetica Neue Light,
Helvetica Neue, Helvetica, Arial, Lucida Grande,
Sans-Serif;font-size:16px">
<div id="yui_3_16_0_1_1440758701185_6835">Dear Adrian,</div>
<div id="yui_3_16_0_1_1440758701185_6853"><br>
</div>
<div>Sorry, I did not get from your email whether you used PAW
pseudopotential?</div>
<div id="yui_3_16_0_1_1440758701185_7208" dir="ltr">Did you try
the one available on <a moz-do-not-send="true"
id="yui_3_16_0_1_1440758701185_6955"
href="http://www.quantum-espresso.org/pseudopotentials/">http://www.quantum-espresso.org/pseudopotentials/</a>
, i.e. the one <a moz-do-not-send="true"
id="yui_3_16_0_1_1440758701185_6932" class=""
target="_blank"
href="http://www.quantum-espresso.org/wp-content/uploads/upf_files/Mg.pbe-nsp-bpaw.UPF">Mg.pbe-nsp-bpaw.UPF</a></div>
<div dir="ltr" id="yui_3_16_0_1_1440758701185_7176"><br>
</div>
<div id="yui_3_16_0_1_1440758701185_7113">Also, you are able to
perform SCF calculations, are not you? With hole and without?</div>
<div><br>
</div>
<div dir="ltr">What is the output of upf2plotcore.sh looks
reasonable?</div>
<div dir="ltr"><br>
</div>
<div dir="ltr">Good luck,</div>
<div dir="ltr">Yevgen.</div>
</div>
<br>
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