Thank you very much for your kind and helpful reply.
Indeed, I can’t get the correct stability with PBE+U as claimed.
Sincerely,
Ken
From: Wien on behalf of Peter Blaha
Date: Friday, August 25, 2023 at 11:48 AM
To: wien@zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] Optimized lattice
Hard to say without repeating the calculations, but:
a) I see nothing wrong in your calculation setups/procedure
b) I've seen previously VERY wrong PBE+U results using VASP in other
cases. VASP potentials have been optimized for PBE (and probably for
HSE), and those results are usually ok, but
Dear Sir,
I have to use these three numbers as I am trying to
initialize for HSE06 calculation...
On Fri, 25 Aug 2023 at 21:42, Peter Blaha wrote:
> Very basic solid state theory:
>
> k-space has NOTHING to do with atoms
>
> It is connected with the reciprocal lattice
Very basic solid state theory:
k-space has NOTHING to do with atoms
It is connected with the reciprocal lattice (what the hell is this ??)
Anyway, if direct space (unit cell dimension) is large in one direction,
reciprocal space is small. To sample k-space, you need many points when
I have used 5 combinations for checking the convergence of monolayer &
lithiated monolayer graphene. They are (1) 2x2x2, (2) 3x2x2, (3) 4x3x2, (4)
4x3x3 & (5) 4x4x3. The saturation was found to be observed from 4x3x2
(total 24 k points) settings. In this regard is it appropriate to choose
4x3x2 or
With regards to the above discussion, which choice would be correct for
lithiated monolayer Graphene: (a) 4x3x2 or (b) 3x3x3 ?
Looking forward to your reply.
with regards,
On Fri, 25 Aug 2023 at 15:23, shamik chakrabarti
wrote:
> Dear Sir,
>
> Should I keep 3x2x2 for a structure
Dear Sir,
Should I keep 3x2x2 for a structure having less atoms along y &
z -direction in comparison to x-direction?
On Fri, 25 Aug 2023 at 20:46, Peter Blaha wrote:
> Did you do the calculations ? Then you know the answer.
>
> All what we can say without details: One of the
Your installation is not ok. The message told you, that the program
lapw0 was not found. It should be created during installation.
During compilation with siteconfig, you should have gotten a list of
errors. You cannot ignore them
Most likely it has to do with the fftw library (lapw0,
Did you do the calculations ? Then you know the answer.
All what we can say without details: One of the choices is for sure wrong.
Am 25.08.2023 um 07:15 schrieb shamik chakrabarti:
Dear Wien2k users,
I have a basic question.
Whether there would be energy difference
Yes, there will be in general.
--
Professor Laurence Marks (Laurie)
Walter P Murphy Professor Emeritus
Department of Materials Science and Engineering, Northwestern University
www.numis.northwestern.edu
"Research is to see what everybody else has seen, and to think what nobody
else has thought"
Dear Wien2k users,
I have a basic question.
Whether there would be energy difference between k point sampling via 2x2x3
& 3x2x2?
Looking forward to your reply.
witty regards,
--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology
Dear WIEN2k experts,
I am new to WIEN2k code, I am trying to run simple SCF of TiC from example
from tutorials. I have installed WIEN2K and I was able to create and
visualize the structure of TiC. However when I try to Do SCF Following
error message shows up:
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