<html><body><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 dir="ltr" id="yui_3_16_0_1_1440768358312_2698">Dear Adrian, <br></div><div id="yui_3_16_0_1_1440768358312_2922" dir="ltr"><br></div><div id="yui_3_16_0_1_1440768358312_2901" dir="ltr">Sorry, I was confused whether the problem you referred was during <pw.x> calculations (using Mg pseudopotential) or during <xspectra.x> calculations. Now it is clearer. Sorry that I cannot help you in this!<br></div><div id="yui_3_16_0_1_1440768358312_2697"><br></div><div id="yui_3_16_0_1_1440768358312_2660">Good luck,</div><div id="yui_3_16_0_1_1440768358312_2661">Yevgen.<br></div><div id="yui_3_16_0_1_1440768358312_2684"><br></div><div id="yui_3_16_0_1_1440768358312_2685">Institute of Physics PAS</div><div id="yui_3_16_0_1_1440768358312_2696">Warsaw, Poland<br></div><div id="yui_3_16_0_1_1440768358312_2586"><span></span></div><br> <div id="yui_3_16_0_1_1440768358312_2659" style="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_1440768358312_2658" style="font-family: HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, Sans-Serif; font-size: 16px;"> <div id="yui_3_16_0_1_1440768358312_2657" dir="ltr"> <hr size="1"> <font id="yui_3_16_0_1_1440768358312_2686" face="Arial" size="2"> <b><span style="font-weight:bold;">From:</span></b> Adrian Hühn <adrian.huehn@thch.uni-bonn.de><br> <b><span style="font-weight: bold;">To:</span></b> Yevgen Melikhov <melikhovyy@yahoo.com>; PWSCF Forum <pw_forum@pwscf.org> <br> <b><span style="font-weight: bold;">Sent:</span></b> Friday, 28 August 2015, 14:02<br> <b><span style="font-weight: bold;">Subject:</span></b> Re: [Pw_forum] XSpectra and US or PAW pseudos?<br> </font> </div> <div id="yui_3_16_0_1_1440768358312_2688" class="y_msg_container"><br><div id="yiv4937095925"><div id="yui_3_16_0_1_1440768358312_2687">
Dear Yevgen<br clear="none">
<br clear="none">
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 rel="nofollow" shape="rect" class="yiv4937095925" id="yiv4937095925yui_3_16_0_1_1440758701185_6932" 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 clear="none">
<br clear="none">
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 clear="none">
<br clear="none">
Thanks for your kind help<br clear="none">
Adrian<br clear="none">
<br clear="none">
<div id="yui_3_16_0_1_1440768358312_2804" class="yiv4937095925moz-cite-prefix">Am 28.08.2015 um 13:09 schrieb Yevgen
Melikhov:<br clear="none">
</div>
<blockquote id="yui_3_16_0_1_1440768358312_2690" type="cite">
<div class="qtdSeparateBR"><br><br></div><div class="yiv4937095925yqt4070158782" id="yiv4937095925yqt09308"><div id="yui_3_16_0_1_1440768358312_2689" 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="yiv4937095925yui_3_16_0_1_1440758701185_6835">Dear Adrian,</div>
<div id="yiv4937095925yui_3_16_0_1_1440758701185_6853"><br clear="none">
</div>
<div id="yui_3_16_0_1_1440768358312_2695">Sorry, I did not get from your email whether you used PAW
pseudopotential?</div>
<div dir="ltr" id="yiv4937095925yui_3_16_0_1_1440758701185_7208">Did you try
the one available on <a rel="nofollow" shape="rect" id="yiv4937095925yui_3_16_0_1_1440758701185_6955" target="_blank" href="http://www.quantum-espresso.org/pseudopotentials/">http://www.quantum-espresso.org/pseudopotentials/</a>
, i.e. the one <a rel="nofollow" shape="rect" class="yiv4937095925" id="yiv4937095925yui_3_16_0_1_1440758701185_6932" 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="yiv4937095925yui_3_16_0_1_1440758701185_7176"><br clear="none">
</div>
<div id="yiv4937095925yui_3_16_0_1_1440758701185_7113">Also, you are able to
perform SCF calculations, are not you? With hole and without?</div>
<div><br clear="none">
</div>
<div dir="ltr">What is the output of upf2plotcore.sh looks
reasonable?</div>
<div dir="ltr"><br clear="none">
</div>
<div dir="ltr">Good luck,</div>
<div dir="ltr">Yevgen.</div>
</div></div>
<br clear="none">
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