The DOS will be ok.
________________________________________
From: Wien <[email protected]> on behalf of shamik
chakrabarti <[email protected]>
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
<[email protected]<mailto:[email protected]>> wrote:
Thank you, Dr. Tran :)
On Sun, 28 Nov 2021 at 16:07, Tran, Fabien
<[email protected]<mailto:[email protected]>> 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
<[email protected]<mailto:[email protected]>>
on behalf of shamik chakrabarti
<[email protected]<mailto:[email protected]>>
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
<[email protected]<mailto:[email protected]><mailto:[email protected]<mailto:[email protected]>>>
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
<[email protected]<mailto:[email protected]><mailto:[email protected]<mailto:[email protected]>>>
on behalf of shamik chakrabarti
<[email protected]<mailto:[email protected]><mailto:[email protected]<mailto:[email protected]>>>
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
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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
--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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