[Wien] Continuing confusion in dos...

[shamik chakrabarti]

Thank you, Dr. Tran :)

On Sun, 28 Nov 2021 at 16:07, Tran, Fabien <fabien.tran at tuwien.ac.at> wrote:

> 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
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
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>


-- 
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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