<div dir="auto"><div dir="auto">Dear Marzouk,</div><div dir="auto"><br></div><div dir="auto">To perform XANES simulation, you need to extract the initial core wavefunctions from your absorbing atoms. </div><div dir="auto">I think that's the reason of the error.</div><div dir="auto">To do that task, you'll need to build a pseudopotential with GIPAW reconstruction (using ld1.x), and then to use a script that can be found in the .../Xspectra/tools/ directory (or something like that).</div><div dir="auto">After extract these wavefunctions, let the generated file lives in the same directory where your simulations are being performed.</div><div dir="auto"><br></div><div dir="auto">For more information on that, you can refer to this (<a href="https://www.google.com/url?sa=t&source=web&rct=j&url=http://indico.ictp.it/event/a11191/session/17/contribution/9/material/0/0.pdf&ved=2ahUKEwj_68Pspu3qAhVFE7kGHcfcDy0QFjABegQIBxAB&usg=AOvVaw1Siwh5yoAtXB0upunpj6Sw&cshid=1595848637808">https://www.google.com/url?sa=t&source=web&rct=j&url=http://indico.ictp.it/event/a11191/session/17/contribution/9/material/0/0.pdf&ved=2ahUKEwj_68Pspu3qAhVFE7kGHcfcDy0QFjABegQIBxAB&usg=AOvVaw1Siwh5yoAtXB0upunpj6Sw&cshid=1595848637808</a>) tutorial.</div><div dir="auto"><br></div><div dir="auto"><br></div><div dir="auto">I wish the best.</div><div dir="auto"><br></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Sun, Jul 26, 2020, 7:00 AM  <<a href="mailto:users-request@lists.quantum-espresso.org" target="_blank" rel="noreferrer">users-request@lists.quantum-espresso.org</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><br>
Message: 4<br>
Date: Sun, 26 Jul 2020 01:02:02 +0200<br>
From: Mostafa Marzouk <<a href="mailto:mostafamarzokphysics@gmail.com" rel="noreferrer noreferrer" target="_blank">mostafamarzokphysics@gmail.com</a>><br>
To: Quantum ESPRESSO users Forum <<a href="mailto:users@lists.quantum-espresso.org" rel="noreferrer noreferrer" target="_blank">users@lists.quantum-espresso.org</a>><br>
Subject: [QE-users] Xspectra_error<br>
Message-ID:<br>
        <CA+9Ecw79j1sNVgk+ivU_VcRWd==<a href="mailto:AEXFkQ_bJOcf%2BpEQPO_EP8Q@mail.gmail.com" rel="noreferrer noreferrer" target="_blank">AEXFkQ_bJOcf+pEQPO_EP8Q@mail.gmail.com</a>><br>
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<br>
Dear QE-Users ,<br>
<br>
I ma trying to calculate the XAS ..<br>
<br>
But when i do the Xspectra , this error appears in the output<br>
<br>
Do any body here have an idea about that?<br>
[image: image.png]<br>
<br>
Thanks in advance<br>
<br>
Mostafa Marzouk,<br>
<br>
PhD candidate<br>
<br>
Helwan University<br>
Cairo- Egypt<br>
-- <br>
*Kind Regards;Sincerely;Mostafa *<br>
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