I would start by putting in the correct mass for Si on line 26 of your input
file. I might also suggest using a different pseudopotential depending on what
properties you are looking at.
Robert Hembree
Quantum Theory project
From: pw_forum-boun...@pwscf.org [mailto:pw_forum-boun
iting
equations in text like this does not work well.
Robert Hembree
Quantum Theory project.
From: pw_forum-boun...@pwscf.org [mailto:pw_forum-boun...@pwscf.org] On
Behalf Of Jiqiang Li
Sent: Friday, April 17, 2015 12:59 AM
To: pw_forum
Subject: [Pw_forum] About wavefunction
Dear all,
Getting the expansion coefficients isn’t very difficult. I found the easiest
way for me was to use pw_export.x and then look at the resulting xml file. If
you dig through the pw_export.x code you can work out how to access them more
directly.
Robert Hembree
Quantum Theory Project
From
When you download the installation files each program subfolder has an
examples folder containing the examples mentioned in the userguide.
i.e. goto wrote:
> Dear all,
> how to get the examples which mentioned in the user_guide.pdf ? Thanks in
> advanced!
> Best regards!
> Yu Hailin
>
>
>
>
your part, though I
suspect reusing the PWSCF code will produce the quickest results.
Robert Hembree
From: pw_forum-boun...@pwscf.org [mailto:pw_forum-boun...@pwscf.org] On
Behalf Of Samin, Adib J.
Sent: Wednesday, October 15, 2014 1:43 PM
To: PWSCF Forum
Subject: [Pw_forum] Wave functions
oes each column represent? There
seems to be no listing in the documentation, or is it included in the output
when I was using a gnuplot 1D output.
Sorry for the long winded question, but I am really a bit lost on this at
the moment.
Robert Hembree
QTP
-- next part --
I shall try to answer this, but may get some details incorrect.
1) SCF and NonSCF calculations differ in that the scf calculation is kind
of like a base line calculation. You use it to get wavefunctons and charge
density for different bands. You usually do this with a somewhat sparse Kp
ld be sufficient. It just depends on
your needs
Robert Hembree
Graduate student
Quantum Theory Project
University of Florida
-Original Message-
From: pw_forum-bounces at pwscf.org [mailto:pw_forum-boun...@pwscf.org] On
Behalf Of ashkan shekaari
Sent: Wednesday, March 26, 2014 5:42
Also perhaps check out the program pw_export.x which converts the wfct
files into a single text xml file
From: pw_forum-bounces at pwscf.org [mailto:pw_forum-boun...@pwscf.org] On
Behalf Of mohnish pandey
Sent: Friday, February 07, 2014 7:31 AM
To: PWSCF Forum
Subject: Re: [Pw_forum] Wave func
Usually when I get that it means there is a spelling error in the IONS part
of my input file.
From: pw_forum-bounces at pwscf.org [mailto:pw_forum-boun...@pwscf.org] On
Behalf Of Mahmoud Hammouri
Sent: Tuesday, June 04, 2013 12:33 PM
To: pw_forum at pwscf.org
Subject: [Pw_forum] parallel compi
I guess they could be stored there.
Thank you,
Robert hembree
-Original Message-
From: pw_forum-bounces at pwscf.org [mailto:pw_forum-boun...@pwscf.org] On
Behalf Of Paolo Giannozzi
Sent: Saturday, June 01, 2013 9:50 AM
To: PWSCF Forum
Subject: Re: [Pw_forum] A few questions about MD s
of a question of
how the program works. When reading the input files is the correct way to
access the planewave expansion coefficients through the
USE wavefunctions_module, ONLY : psic
if so what do the individual indicies indicate?
Thank you.
Robert Hembree
Grad Student
Quantum Theory Pr
<http://www.quantum-espresso.org/?page_id=887&el_id=56&unp_id=&fun_id=12&col
um_k=&origin_id=> &el_id=56&unp_id=&fun_id=12&colum_k=&origin_id=
I hope this helps
Robert Hembree
From: pw_forum-bounces at pwscf.org [mailto:pw_forum-boun...@pw
y be an easier way using pp, but I don't know it.
I hope it helps
Robert Hembree
From: pw_forum-bounces at pwscf.org [mailto:pw_forum-boun...@pwscf.org] On
Behalf Of Hongze Xia
Sent: Friday, April 05, 2013 8:00 PM
To: PWSCF Forum
Subject: Re: [Pw_forum] using pp.x to calculat
Dear Shamsu
Your input file and parameters are fine. When you plot the DOS you need to
shift your Fermi level to zero if you want the gap to show up at zero.
Add the line
verbosity = 'high'
to the control part of your input file and run pw.x again. Then you can grep
your output file
less
e and the input
descriptions webpage and have not been able to figure out how I would do
this.
Thanks in advance
Robert Hembree
Grad Student
Quantum Theory Project
University of Florida
(sorry if I double posted)
-- next part --
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I could be wrong about this but could you not also use pw_export.x and
reconstruct the wave function from the coefficients.
I don't recall the exact equation for the plane wave when weights are
included but you can use the output of that program and this to reconstruct
it your self
http://www.if
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