Dear Amir,
in the pslibrary project you can certainly find an US pseudo for Silicon.
however Silicon is one of the least problematic elements and you
probably don't need an US pseudo for it. The code can with no problem
handle different pseudo types in the same run.
best,
stefano
On 05/0
Hello, Msaqlain
> -原始邮件-
> 发件人: saqlain
> 发送时间: 2016年8月5日 星期五
> 收件人: pw_forum@pwscf.org
> 抄送:
> 主题: [Pw_forum] band gap from hybrid pseudopotentials
>
> Dear QE users
>
> I would like to use QE for calculating band gap with hybrid
> pseusopotentials approach.
>
> after going from the
Thank you for your reply but I haven't been able to find Ultrasoft LDA
Vanderbilt type for Silicon there.
Best,
Amir M. Mofrad
From: pw_forum-boun...@pwscf.org on behalf of Manu
Hegde
Sent: Thursday, August 4, 2016 1:19:53 PM
To: PWSCF Forum
Subject: Re: [P
Hello QE community
I am trying to compare the xspectra (5.3.0) and experimental absorption data
at the carbon K-edge, that is, the measured energies for carbon K-edge
between 285 eV and 320 eV. How does one shift the xspectra simulation to
the absolute energy scale of the experiment? I think
sorry the link is http://theossrv1.epfl.ch/Main/Pseudopotentials
On Thu, Aug 4, 2016 at 3:18 PM, Manu Hegde wrote:
> please check here.. download the zip file.
>
>
> Manu
> (University of Waterloo)
>
> On Thu, Aug 4, 2016 at 1:12 PM, Mofrad, Amir Mehdi (MU-Student) <
> am...@mail.missouri.edu> w
please check here.. download the zip file.
Manu
(University of Waterloo)
On Thu, Aug 4, 2016 at 1:12 PM, Mofrad, Amir Mehdi (MU-Student) <
am...@mail.missouri.edu> wrote:
> Dear all,
>
>
> I wanted to use Vanderbilt-type ultrasoft pseudopotential at LDA level for
> both Si and O in my calculati
Dear QE users
I would like to use QE for calculating band gap with hybrid
pseusopotentials approach.
after going from the discussions available at different sites, I have
done the calculation in this way: vc-relax the system, did scf and then
nscf followed by band structure calculation. My que
Dear all,
I wanted to use Vanderbilt-type ultrasoft pseudopotential at LDA level for both
Si and O in my calculations. There is one for oxygen but I couldn't find one
for silicon. How can I find one for silicon?
Best,
Amir M. Mofrad
___
Pw_forum m
Greetings Pwscf users & developers,
I am doing relax calculation for 3x3x3 its giving some output without any
error.But while doing relaxation for 4x4x4 its stopping without giving any
error in iteration one.
What might be the possible reason?? Am I missing something? Should I change
any default pa
