[Wien] Continuing confusion in dos...

[Tran, Fabien]

Just replace the old one (in $WIENROOT) by the new one. No need to recompile. csh/tcsh/bash scripts do not need to be compiled.

________________________________________
From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of shamik chakrabarti <shamik15041981 at gmail.com>
Sent: Sunday, November 28, 2021 11:32 AM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Continuing confusion in dos...

How to use this script? should I copy this script in some folder (which folder?) in the parent directory of wien2k & recompile...I am using wien2k 19.1

On Sun, 28 Nov 2021 at 15:43, Tran, Fabien <fabien.tran at tuwien.ac.at<mailto:fabien.tran at tuwien.ac.at>> wrote:
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<mailto:wien-bounces at zeus.theochem.tuwien.ac.at>> on behalf of shamik chakrabarti <shamik15041981 at gmail.com<mailto: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
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--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India