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, 413119...@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
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