[Wien] Error In lapw2 while doing AFM calculation

[Gavin Abo]

The .vsp from a non-spin polarized calculation (run_lapw) doesn't seem 
right.  It probably should be reading .vspup (or .vspdn) based on 
uplapw2.error for a spin polarized calculation.

As described at [1], mixing those can cause issues.  You might try 
moving all files from the NaYbO1 directory except for NaYbO1.struct, 
initialize (init_lapw), and then run the calculation again (runsp_lapw).

If you are still getting the Ghostband error, you would have to look 
into why whether that be due to an issue with the setup struct file or 
something else [2-4].

[1] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18853.html
[2] WIEN2k 21.1 userguide page 254 section "12.1 Ghost bands": 
http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf
[3] http://www.wien2k.at/reg_user/faq/qtlb.html
[4] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg13577.html

On 8/29/2021 9:51 AM, 413119008 at nitt.edu wrote:
>
> Respected Sir,
>
>
>                   I am using Wien2k19.2 in my workstation .I am 
> workimg on a system and while running afm calculation i got an error 
> in lapw2 .
>
>
>
> STOP L2main - QTL-B Error.
> This is the error shown in STDOUT file
>
> 'LAPW2' - can't open unit: 18
>  'LAPW2' -        filename: NaYbO1.vsp
>  'LAPW2' -          status: old          form: formatted
> This error meaasge is shown in lapw.error
>
> 'l2main' - QTL-B.GT.15., Ghostbands, check scf files
> This error message in uplapw2.error.
>
> Can help me to Solve This?
> with Regards
>
> Narayanan Namboodiri p
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20210829/b444e41a/attachment.htm>