[Wien] Continuing confusion in dos...

[shamik chakrabarti]

Dear Dr. Tran,

                 I have applied 4k points using the procedure as you have
suggested. However, for one iteration with 4k points, it is coming as "the
energy in scf is not converged". Also, the DOS looks different from 1 k
points. I am attaching two plots here. Is it that, to get the correct DOS
we have to run more than one iteration until the energy is converged?

Looking forward to your suggestions in this regard.

with regards,

On Sun, 28 Nov 2021 at 19:12, Tran, Fabien <fabien.tran at tuwien.ac.at> wrote:

> The DOS will be ok.
> ________________________________________
> From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of shamik
> chakrabarti <shamik15041981 at gmail.com>
> Sent: Sunday, November 28, 2021 2:39 PM
> To: A Mailing list for WIEN2k users
> Subject: Re: [Wien] Continuing confusion in dos...
>
> Dear Dr. Tran,
>
>                I have another confusion. In userguide it is written that
> "Note that when -newklist is used, the total energy (:ENE in case.scf) at
> the 1st iteration is wrong"...whether that means that we can not use the
> value of total energy from this calculation, however, we can get the DOS?
>
> with regards,
>
> On Sun, 28 Nov 2021 at 16:18, shamik chakrabarti <shamik15041981 at gmail.com
> <mailto:shamik15041981 at gmail.com>> wrote:
> Thank you, Dr. Tran :)
>
> On Sun, 28 Nov 2021 at 16:07, Tran, Fabien <fabien.tran at tuwien.ac.at
> <mailto: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<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 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><mailto: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><mailto:
> 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
> ><mailto: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
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at<mailto:Wien at zeus.theochem.tuwien.ac.at
> ><mailto:Wien at zeus.theochem.tuwien.ac.at<mailto:
> 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
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at<mailto:Wien at zeus.theochem.tuwien.ac.at>
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
>
> --
> Dr. Shamik Chakrabarti
> Research Fellow
> Department of Physics
> Indian Institute of Technology Patna
> Bihta-801103
> Patna
> Bihar, India
>
>
> --
> 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:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>


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