[Wien] Split of case.weight file
Hongming Weng
whoming at sohu.com
Wed Mar 31 15:12:27 CEST 2004
Dear Prof. Blaha,
Thank you very much and now I have successfully splitted it according to
the method in lapw2.frc for case.weigh.
Would you please add this to the next version of WIEN2K so that we can do
k point parallel calculation in optical properties calculation?
Yours,
Whoming
----- Original Message -----
From: "Peter Blaha" <pblaha at zeus.theochem.tuwien.ac.at>
To: <wien at zeus.theochem.tuwien.ac.at>
Sent: Tuesday, March 30, 2004 11:32 PM
Subject: Re: [Wien] Split of case.weight file
> > I'd like to know whether there's any tools(programs) to split case.weight file in the way
> > like the spliting of case.klist file according to the .machines file.
>
> The case.weigh files are splitted in the same way. However, they are binary
> files. The ascii case.weight is not split.
>
> It would be a trivial code change (see SRC_lapw2/lapw2.frc, where both
> weight files are written: unit 26=weigh, unit 11=weight)
>
> P.Blaha
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-15671 FAX: +43-1-58801-15698
> Email: blaha at theochem.tuwien.ac.at WWW: http://info.tuwien.ac.at/theochem/
> --------------------------------------------------------------------------
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
>
More information about the Wien
mailing list