[Wien] Continuing confusion in dos...

[Tran, Fabien]

That means that this option for run_kgenhf_lapw was not yet available for the WIEN2k release you are using. I attached the updated run_kgenhf_lapw script.

For the DOS, you need to figure out if you really need a better k-mesh. If yes, then search for information about how to choose a proper one.


________________________________________
From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of shamik chakrabarti <shamik15041981 at gmail.com>
Sent: Sunday, November 28, 2021 10:57 AM
To: A Mailing list for WIEN2k users
Subject: [Wien] Continuing confusion in dos...

Dear Dr. Tran,

                      I have tried with the command " run_kgenhf_lapw -newklist" in terminal...however, it says that the option .-newklist does not exist.

 Hence, I have done the followings
(1) Init_hf_lapw
(2) Did not change anything in case.inhf
(3) I have put nx=2, ny=2, nz=1 & for the reduced klist, again nx=2, ny=2, nz=1
(4) Eventually run " run(sp) lapw -hf -redklist -i 1
Is it correct?

looking forward to your reply.

with regards,

--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
-------------- next part --------------
A non-text attachment was scrubbed...
Name: run_kgenhf_lapw
Type: application/octet-stream
Size: 5495 bytes
Desc: run_kgenhf_lapw
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20211128/c6479628/attachment.obj>