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 &
.
From: Wien on behalf of shamik
chakrabarti
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
t; From: Wien on behalf of shamik
> chakrabarti
> 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_l
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
mailto:fabien.t...@tuwien.ac.at>> wrote:
ehalf of shamik
> chakrabarti
> 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 &a
h/tcsh/bash scripts do not need to be compiled.
>>
>>
>> From: Wien on behalf of shamik
>> chakrabarti
>> Sent: Sunday, November 28, 2021 11:32 AM
>> To: A Mailing list for WIEN2k users
>> Subject: Re: [Wien] Continuing
The DOS will be ok.
From: Wien on behalf of shamik
chakrabarti
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
Wien on behalf of shamik
> chakrabarti
> 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
> "
There is the following, but maybe it will not help since it is just a
list of links to previous posts already given in the mailing list.
At [1], it advises to use "at least one iteration".
In your post at [2] if I have interpreted it correctly, you have a 3D
structure (cubic spinel supercell w
Just a few guidelines how to select a proper k-mesh and the nband parameter:
a) Convergence parameters from "other" calculations are only a
guideline, but your system could be very different.
b) How to select the k-mesh: Obviously, since -hf is very expensive, you
should test this with a nor
due to the different
used broadenings.
From: Wien on behalf of shamik
chakrabarti
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
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