[Wien] Continuing confusion in dos...

[Tran, Fabien]

Is the calculation converged or not, the message "energy in SCF NOT CONVERGED" is always
printed when only 1 or 2 iterations are done. Just check that :DIS after the single iteration is
reasonably small. What is the value?.

Your two DOS look different, but this may (mainly?) be due to the different used broadenings.

________________________________________
From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of shamik chakrabarti <shamik15041981 at gmail.com>
Sent: Monday, November 29, 2021 6:47 AM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Continuing confusion in dos...

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<mailto:fabien.tran at tuwien.ac.at>> wrote:
The DOS will be ok.
________________________________________
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 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><mailto: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><mailto: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><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 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>><mailto: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>><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<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>><mailto: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
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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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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<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