[Wien] bash script to run initso_lapw for different M-axis

[venkatesh chandragiri]

Dear Prof. Victor and Prof. Gavin,

thanks for your reply. The script sent by Prof. Gavin works fine. I
just kept , editor ="noeditor"   in my .bashrc file. Now the editor is not
opening. However, while running this script there was error as given below
(although it is not connected with the error in the script write-up).

==========================

>   lapw2 -up -p   -c -so       (10:13:36) running LAPW2 in parallel mode
**  LAPW2 crashed!
0.232u 0.242s 0:00.54 87.0%     0+0k 0+392io 0pf+0w
error: command   /public/home/venkatesh/WIEN2k/lapw2cpara -up -c -so
uplapw2.def   failed
>   stop error

============================

uplapw2.error

=============================================

'FERMI5' -  emax too low in vector-file
**  testerror: Error in Parallel LAPW2

=============================================

The case.dayfile at the earlier shows

==============================

>   lapw0 -p    (10:12:50) starting parallel lapw0 at Wed Sep 20 10:12:50
CST 2017
-------- .machine0 : processors
running lapw0 in single mode
 WARNING: The EFG-MATRIX is a NULLMATRIX !
 WARNING: The EFG-MATRIX is a NULLMATRIX !

=============================================

I am using k-point parallization  to run soc calcualtions

The SOC calculations for single M-axis works well through regular procedure
(200 axis). However, when I used the script to run for i3
{200,201,202,103}, the above error appears for all cases.

Kindly suggest me the possible reason for this error

thanking you

with best regards,

venkatesh
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20170920/cd3de040/attachment.html>