[Wien] Wien2k 18.2 version_XMCD_Optic_error

Lyudmila Dobysheva lyuka17 at mail.ru
Tue Jan 22 14:27:37 CET 2019


22.01.2019 14:59, HOSSAIN Md Mahabub :
> I am using wien2k 18.2 version. I am trying to calculate the XMCD of 
> Fe3O4. When I came to step to the 'x optic -up', I found an the 
> following error:
> emin,emax,nbvalmax -5.00000000000000 3.00000000000000 99999
>   XMCD selected for atom           2 L23
>   LSO=  T
> forrtl: severe (64): input conversion error, unit 18, file /home/mahabub/WIEN2k/Fe3O4/Fe3O4.vspup
...
> I tried to fix the problem by following
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17555.html

This is another error.
First, look if there is the file Fe3O4.vspup in your directory? is it o'k?
Have your scf cycle finished well?

> However, I rerun again from ./siteconfig for wien2k 18.2 according to 
> above link,and found many Compile time errors in
> Compile time errors (if any) were:.

If there were compile errors they should be listed here.

Best wishes
Lyudmila Dobysheva
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Physics-Techn.Institute,
Udmurt Federal Research Center, Ural Br. of Rus.Ac.Sci.
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Russia
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