[Wien] Error in DOS calculation with WIEN2k 17.1

[William Lafargue-dit-Hauret]

Dear Prasad,

case.vectorup/dn must be present in the scratch directory, not in the 
working directory.

Best,

William


Le 31/07/2018 à 19:55, prasad jayasena a écrit :
> Dear developers and users
>
> I am using wien2k 17.1 version. I recently completed scf calculation 
> without any error (runsp_lapw -p  -i 140 -ec 0.00001 -cc 0.0001 -NI).
>
> Now I tried calculation of DOS. But when I try *x lapw2 -p -up -qtl *I 
> am getting the following error.
>
> running in single mode
> forrtl: severe (24): end-of-file during read, unit 10, file /home/scratch/UB-8.5-5000-SCF.vectorup
>
>
> However, in the working directory, there are two none-empty case. 
> vectorup and case.vectordn files. I cannot solve this error. The other 
> thing is, if I did parallel mode scf calculation I believe it needs to 
> create several vectorup/dn_x files. But here it is a single file.
>
> Can someone please let me know what is wrong here.
>
> Thank you
>
> Prasad
>
>
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-- 
William LAFARGUE-DIT-HAURET
PhD Student
--------------------------------------------------
Institut des Sciences Chimiques de Rennes UMR 6226
Equipe Chimie Théorique Inorganique
Université de Rennes 1 - Campus de Beaulieu
35042 Rennes, France
Building 10B, Desk 211
Phone: +33 (0)2.23.23.57.91
Email: william.lafargue-dit-hauret at univ-rennes1.fr

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