[Wien] Structural relaxation

Mona Rahimian rahimian91 at ymail.com
Sat Dec 27 11:25:49 CET 2014


hi usersI have this error when I want to run scf:' usr/local/codes/WIEN2K-13.1/lapw0 command not founderror: command /usr/local/codes/WIEN2K-13.1/lapw0 uplapw0.def failed'can you help me to solve this error?thanks
 -- 
Mona Rahimian MSc Student
Physics Department,
College of Sciences
Shiraz University, Shiraz, Iran
E-mail address:rahimian91 at ymail.com 

      From: Subhasis Samanta <subhasissamanta2 at gmail.com>
 To: wien at zeus.theochem.tuwien.ac.at 
 Sent: Thursday, 25 December 2014, 0:40:16
 Subject: [Wien] Structural relaxation
   
Dear friends,

I am a new wien2k user. I did structural relaxation (atomic position) calculation using the command as 

min -j 'runsp_lapw -I -fc 1.0 -i 100'

There was no error in my calculation. But it does not save the new case.struct files under case_1/2/3/ ..Could you tell how to save all the new case.struct files and the final relaxed structure files

best wishes
Subhasis

_______________________________________________
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/20141227/eb375530/attachment.html>


More information about the Wien mailing list