[Wien] Error in DOS calculation with WIEN2k 17.1

[prasad jayasena]

 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
    
  
 _______________________________________________
Wien mailing list
Wien at zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
 
 
 -- 
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 _______________________________________________
Wien mailing list
Wien at zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
  
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20180731/1a9fabb9/attachment.html>