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 <[email protected]> Subject: Re: [Pw_forum] How to read the output of pp.x? To: PWSCF Forum <[email protected]> Message-ID: <CAJQfR0TtbKw65PNrZ-O6atmKbzqZTZ3X8=6hsjeb1xq9zs8...@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 <[email protected]> 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
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