[Wien] Error in DOS calculation with WIEN2k 17.1

[William Lafargue-dit-Hauret]

case.vector* files are located into the SCRATCH directory. If you would 
like to redefine it for a specific job, you can add the option "-scratch 
directory_name" to the run_lapw command (Section 5.1.4 UG).

Best,

William


Le 31/07/2018 à 20:16, prasad jayasena a écrit :
> Dear William
>
>
> Thank you. The calculation is running now. Hope it will finish smoothly
>
>
> Is there a way to set this vector files to generate in the proper 
> place instead of in the working directory? (Or to set DOS to get the 
> files from working directory?)
>
> Thank you again for the prompt reply
>
> Prasad
>
> On Tuesday, July 31, 2018, 12:01:33 p.m. CST, William 
> Lafargue-dit-Hauret <william.lafargue-dit-hauret at univ-rennes1.fr> wrote:
>
>
> 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 
> <mailto:william.lafargue-dit-hauret at univ-rennes1.fr>
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>
>
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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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