Dear Expertise
Let me say I am calculating the energy bandgap of a semiconductor, which
doesn't have reported value in literature.
What is the parameter that I need to check to say the ecutwfc/ecutrho is
sufficient and the value ot energy bandgap is correct?
Thank you for your support
With Best
On Mon, Oct 19, 2020 at 7:35 AM Jacopo Simoni wrote:
>
> I am using recover=true
>
recover=.true., "dot true dot". Code version?
Paolo
On Sun, 18 Oct 2020 at 22:12, Oscar Baseggio wrote:
>
>> Dear Jacopo,
>> It's hard to understand what's happening without the error, the only
>> error that I
Hi,
Can any suggest to me how to determine effective mass direction and value
from the band structure plot and K-path points in real space? Is there any
code available to get effective mass values directly from band structure
data of QE output?
Thanks & Regards,
Kiran
_
Hi
I guess it depends on the choice done for the local potential of the pseudo.
Here’s a comparison of the local potential of the GBRV and PseudoDojio Na
pseudos. The bump in the local potential is compensated by the nonlocal parts
of the pseudopotential.
Pietro
Sent from Mail for Windows
Dear QE users,
I was computing band gap with solvent effect basing on Environ. But I found the
band gap from nscf calculation is much less than the one from scf calculation.
This is the case never happened in the calculation without applying solvent
effect.
What is the issues leading to the
Dear Andrii Shyichuk
Thank you for this clear explanation. I remember, I did two EOS
calculations: one with pseudopotential from http://physics.rutgers.edu/gbrv
the other from QE website; the later did not give me a smooth curve Now
thanks to you I have come to understand the reason.
By the way
Thank you very much
On Mon, Oct 19, 2020 at 3:56 AM Andrii Shyichuk <
andrii.shyic...@chem.uni.wroc.pl> wrote:
> Dear Endale,
>
> The GBRV paper says, "Both the AE calculations and the pseudopotential
> constructions were scalar-relativistic, i.e., without spin–orbit
> interactions.".
> Hence, no
Dear Endale,
Using values smaller than recommended might result in errors going
unpredictably high.
In your case, using e.g. 40/400 instead of 45/455 could happen to be
fine (or not), but 30/300 is most likely bad.
In order to check it, try a few calculations with different cutoffs. As
the
Dear Lurri,
Thanks for your suggestion.
Best regards,
LIANG Xiongyi
Department of Materials Science and Engineering
City University of Hongkong
Original message
From: Timrov Iurii
Date: 19/10/2020 05:33 (GMT+08:00)
To: users@lists.quantum-espresso.org
Subject: Re: [QE-users]
Dear Endale,
The GBRV paper says, "Both the AE calculations and the pseudopotential
constructions were scalar-relativistic, i.e., without spin–orbit
interactions.".
Hence, no.
You might try making your own SO PPs using GBRV input files for
Vanderbilt code, but as long as they optimized the r
Dear Pietro,
thank you very much for your reply, I guess I just haven't tried enough PPs
to encounter this behavior before! Good to know it is by design and not by
"my mistake"!
Best,
Chris
--
Group Leader "Theory of Quantum Systems at Surfaces"
IBS Center for Quantum Nanoscience
Seoul, South K
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