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-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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_______________________________________________
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Wien@zeus.theochem.tuwien.ac.at
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SEARCH the MAILING-LIST at:
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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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