[Pw_forum] How to read the output of pp.x?

[Jing Wang]

Hi,

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...

Thanks.

Jing Wang
 Dept. of Physics
 Georgia Tech, GA, U.S.A


--------------------------------------------

Message: 6
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>
Message-ID:
        <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
what
> 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
> -2.154636042E+00
>  -3.866568628E+00 -3.274420891E+00 -2.365272143E+00 -2.086628582E+00
> -1.945051309E+00
>  -1.918992011E+00 -1.927145835E+00 -1.943940931E+00 -1.943940931E+00
> -1.927145835E+00
>  -1.918992010E+00 -1.945051309E+00 -2.086628581E+00 -2.365272143E+00
> -3.274420890E+00
>  -3.866568627E+00 -2.154636041E+00  6.186557014E-01  2.515974539E+00
> 3.159870688E+00
>   3.159870688E+00  3.159870688E+00  2.802339131E+00  1.452305376E+00
> -1.033031298E+00
>  -3.409639826E+00 -3.654745566E+00 -2.575759384E+00 -2.021392120E+00
> -1.762140769E+00
>  -1.637123367E+00 -1.599819700E+00 -1.588050229E+00 -1.591678304E+00
> -1.588050228E+00
>  -1.599819700E+00 -1.637123366E+00 -1.762140768E+00 -2.021392119E+00
> -2.575759383E+00
>  -3.654745566E+00 -3.409639826E+00 -1.033031298E+00  1.452305376E+00
> 2.802339131E+00
>   2.515974539E+00  2.794920980E+00  2.515974539E+00  1.452305376E+00
> -6.088327143E-01
>  -2.976954364E+00 -3.787496708E+00 -2.827784418E+00 -2.048224903E+00
> -1.714196738E+00
>  -1.488710208E+00 -1.380390580E+00 -1.313398615E+00 -1.296957599E+00
> -1.296957599E+00
>  -1.313398615E+00 -1.380390580E+00 -1.488710208E+00 -1.714196738E+00
> -2.048224903E+00
>  -2.827784418E+00 -3.787496708E+00 -2.976954363E+00 -6.088327142E-01
> 1.452305376E+00
>   6.186557014E-01  1.426203806E+00  1.426203806E+00  6.186557014E-01
> -1.033031298E+00
>  -2.976954363E+00 -3.792558359E+00 -2.995197487E+00 -2.094921250E+00
> -1.698073457
>
>
> Thanks.
>
> Jing Wang
> Dept. of Physics
> Georgia Tech, GA, U.S.A
>


--
===================
Dr. Xiaochuan Ge (Giovanni)
Center for Functional Nanomaterials
Brookhaven national laboratory
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20141218/54210428/attachment.html>