[Wien] Fermi surface plotting with xcrysden

[koitzsch]

this is probably a stupid remark:

but do you have a valid vector file which was generated for an appropriate k
mesh in the irred. Brillouin zone,
or in other words: if you have calculated the eigenvalues along a certain
specific k path beforehand, you have to "reset" your kpath to the klist
generated by kgen, this is mentioned in the UG as well, but you never
know...

Best Regards

Christian

PS.: maybe you can consider next time to use a different header for a new
question, Fermi surface plotting is not really connected to your question

Christian Koitzsch
University of Neuchatel
Department of Physics
CH-2000 Neuchatel
Switzerland


----- Original Message ----- 
From: "Laxmidhar Senapati" <senapl at holmium.cchem.berkeley.edu>
To: <wien at zeus.theochem.tuwien.ac.at>
Sent: Thursday, November 13, 2003 8:27 PM
Subject: Re: [Wien] Fermi surface plotting with xcrysden


> Hi,
>   While running the wien2k [w2web mode] for calculating electron density,
> I found these problems. I could not figure out much. Can anyone help me in
> resolving this?
>
> Commandline: x lapw2
> Program input is: ""
> PGFIO-F-217/unformatted read/unit=10/attempt to read past end of file.
>  File name = ./tic.vector    unformatted, sequential access   record = 1
>  In source file atpar_tmp_.F, at line number 44
> 0.020u 0.000s 0:00.01 200.0%    0+0k 0+0io 229pf+0w
>
> and
>
> Commandline: x lapw5
> Program input is: ""
>
> PGFIO-F-217/formatted read/unit=9/attempt to read past end of file.
>  File name = tic.clmval    formatted, sequential access   record = 1
>  In source file main1.f, at line number 306
> 0.000u 0.010s 0:00.00 0.0%      0+0k 0+0io 184pf+0w
>
>
> Thanks
> Lax
>
>
> Laxmidhar Senapati
> University of california, Berkeley
> Department of chemistry
> Whaley Group
> 406 Latimer Hall#1460
> Berkeley,CA 94720-1460
> USA
> Ph: 510-643-7128(O)
> Fax:510-643-0003(O)
>
> On Thu, 13 Nov 2003, Peter Blaha wrote:
>
> > > Thanks for your message.
> > > But for 3D fermi surface plotting, that is not the
> > > case. One can not find the "print" option. It is
> > > strange.
> >
> > Make a "screen shot". Use e.g.   gimp
> >
> >                                       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/
>
> --------------------------------------------------------------------------
> >
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