[QE-users] Xspectra_error

[Marcelo Albuquerque]

Dear Marzouk,

To perform XANES simulation, you need to extract the initial core
wavefunctions from your absorbing atoms.
I think that's the reason of the error.
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).
After extract these wavefunctions, let the generated file lives in the same
directory where your simulations are being performed.

For more information on that, you can refer to this (
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)
tutorial.


I wish the best.


On Sun, Jul 26, 2020, 7:00 AM <users-request at lists.quantum-espresso.org>
wrote:

>
> Message: 4
> Date: Sun, 26 Jul 2020 01:02:02 +0200
> From: Mostafa Marzouk <mostafamarzokphysics at gmail.com>
> To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
> Subject: [QE-users] Xspectra_error
> Message-ID:
>         <CA+9Ecw79j1sNVgk+ivU_VcRWd==
> AEXFkQ_bJOcf+pEQPO_EP8Q at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Dear QE-Users ,
>
> I ma trying to calculate the XAS ..
>
> But when i do the Xspectra , this error appears in the output
>
> Do any body here have an idea about that?
> [image: image.png]
>
> Thanks in advance
>
> Mostafa Marzouk,
>
> PhD candidate
>
> Helwan University
> Cairo- Egypt
> --
> *Kind Regards;Sincerely;Mostafa *
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