[Pw_forum] A problem about plotrho
fratesi at mater.unimib.it
Tue Dec 11 12:30:53 CET 2007
Dear Lihui Ou,
maybe you already considered this, but running plotrho.x interactively may
help. Indeed, the detailed input of such program depends on a few
conditions, for example if there's negative charge you will not be asked
whether to use logarithmic scale.
Hope this helps.
On Tue, 11 Dec 2007, oulihui666 wrote:
> Dear pwscf users,
> I have a question, quite naive. I tried to search the charge density of oxygen molecular, but I have to rely on your advice. as well as I know,the calculation procedes as follows:
> 1) make a self-consistent calculation (input=O2.scf.in)
> 2) run the postprocessing program pp.x (input=O2.pp_rho.in)
> 3) run plotrho.x program (input=O2.plotrho.in, output=O2.plotrho.out)in order to produce a postscript file: O2.rho.ps.
> (3)plotrho.x program
> 0 0.09 6
> However, when I calculated (3), in order to produce a postscript file: O2.rho.ps, I encounter a problem, it displayed as follows:
> "PGFIO-F-225/list-directed read/unit=5/lexical error--unknown token type.
> File name = stdin Formatted, sequential access record = 3
> In source file plotrho.F90, at line number 129."
> Any suggestions is appreciated.
> Thank you in advance
> Lihui Ou
Dipartimento di Scienza dei Materiali
Universita` degli Studi di Milano-Bicocca
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