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-hau...@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-hau...@univ-rennes1.fr
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