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

[Gavin Abo]

I don't know everything about SO.  You can read more about the 
EFG-MATRIX is a NULLMATRIX error in the posts at:

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg03446.html
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg04411.html
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg06048.html
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09677.html
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg05035.html
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg04409.html

This error is in WIEN2k 13.1, right? Does it happen in WIEN2k 17.1? On 
the updates page [ http://susi.theochem.tuwien.ac.at/reg_user/updates/ 
], you can see changes such as to init_so_lapw, make_inso_lapw, 
SRC_lapwso, and SRC_symmetso since WIEN2k 13.1.  It may be that 17.1 
already has a fix that will resolve this error.

The Error in Parallel LAPW2 might just be a result of the lapw0 error.

On 9/19/2017 8:40 PM, venkatesh chandragiri wrote:
> 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
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