[Pw_forum] How to read the output of pp.x?
ffyuyuzaoa at gmail.com
Fri Dec 19 03:33:19 CET 2014
Thanks a lot for the reply, but vmd and xcrysden are visualizing tools
while I would like to see the data themselves. Since I need to do an el-ph
matrix element calculation I need to know exact data of self consisting
potential (which I think is the total local potential) so I would want the
potential to be human readable in txt data form with coefficients of plane
waves. The pp.x does gave me some txt data file like the one I attached
below, but I don't know what the numbers are and I can't find specific
explanation of the output data of pp.x...
Dept. of Physics
Georgia Tech, GA, U.S.A
Date: Wed, 17 Dec 2014 11:04:30 -0500
From: xiaochuan Ge <ustc.scgyer at gmail.com>
Subject: Re: [Pw_forum] How to read the output of pp.x?
To: PWSCF Forum <pw_forum at pwscf.org>
<CAJQfR0TtbKw65PNrZ-O6atmKbzqZTZ3X8=6HSjEB1xQ9Zs8htQ at mail.gmail.com>
Content-Type: text/plain; charset="utf-8"
you can read it with vmd or xcrysden.
On Wednesday, December 17, 2014, Jing Wang <ffyuyuzaoa at gmail.com> wrote:
> Hi everyone,
> I'm really confused about how can I read the local potential out from the
> scf calculation. I used pp.x, plot_num=1 to extract the scf potential of
> the the system, however I can't really under stand the output? Should it
> show the potential in cofficients of G-vectors? I really have no ideas
> these numbers are (the main part have 5 columns of numbers )..
> Thank you very much for any suggestions!
> Head of the output is like this:
> 25 25 100 25 25 100 2 1
> 4 4.64900000 0.00000000 4.00000000
> 0.00000000 0.00000000 0.00000000
> 153.2912575334 4.0000000000 70.0000000000 1
> 1 C 4.00
> 1 0.000000000 0.000000000 0.000000000 1
> 2 0.500000000 -0.288675135 0.000000000 1
> 3.248268856E+00 3.159870688E+00 2.515974539E+00 6.186557012E-01
> -3.866568628E+00 -3.274420891E+00 -2.365272143E+00 -2.086628582E+00
> -1.918992011E+00 -1.927145835E+00 -1.943940931E+00 -1.943940931E+00
> -1.918992010E+00 -1.945051309E+00 -2.086628581E+00 -2.365272143E+00
> -3.866568627E+00 -2.154636041E+00 6.186557014E-01 2.515974539E+00
> 3.159870688E+00 3.159870688E+00 2.802339131E+00 1.452305376E+00
> -3.409639826E+00 -3.654745566E+00 -2.575759384E+00 -2.021392120E+00
> -1.637123367E+00 -1.599819700E+00 -1.588050229E+00 -1.591678304E+00
> -1.599819700E+00 -1.637123366E+00 -1.762140768E+00 -2.021392119E+00
> -3.654745566E+00 -3.409639826E+00 -1.033031298E+00 1.452305376E+00
> 2.515974539E+00 2.794920980E+00 2.515974539E+00 1.452305376E+00
> -2.976954364E+00 -3.787496708E+00 -2.827784418E+00 -2.048224903E+00
> -1.488710208E+00 -1.380390580E+00 -1.313398615E+00 -1.296957599E+00
> -1.313398615E+00 -1.380390580E+00 -1.488710208E+00 -1.714196738E+00
> -2.827784418E+00 -3.787496708E+00 -2.976954363E+00 -6.088327142E-01
> 6.186557014E-01 1.426203806E+00 1.426203806E+00 6.186557014E-01
> -2.976954363E+00 -3.792558359E+00 -2.995197487E+00 -2.094921250E+00
> Jing Wang
> Dept. of Physics
> Georgia Tech, GA, U.S.A
Dr. Xiaochuan Ge (Giovanni)
Center for Functional Nanomaterials
Brookhaven national laboratory
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