[Wien] problem with dstart

[Fecher, Gerhard]

It also may appear if you use dstart after initso

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."

====================================
Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
________________________________________
Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at]" im Auftrag von "Peter Blaha [pblaha at theochem.tuwien.ac.at]
Gesendet: Dienstag, 5. März 2013 11:39
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] problem with dstart

No, there is a previous error in the initialization in lstart.
(case.rsp is created by   lstart)

Typically this may happen if your case.inst file is not consistent with
the number of atoms in case.struct.

I suggest to

rm case.inst

init_lapw



On 03/05/2013 10:36 AM, Serena Corallini wrote:
>
> Dear all,
>
> we are interesting in some calculation for different kind of structure:
> the one that give the dstart problem is for the P4mm space group with
> cell built from 2 Perovskite units (2xABO3) removing the oxygen on the
> common face to simulate a vacancy. Initialization is ok up to
> Commandline: x dstart -c -p -c
> Program input is: ""
>
> forrtl: severe (24): end-of-file during read, unit 81, file
> /home/serena/WIEN2k12/SSGO5:5/SSGO5:5.rsp
> Image              PC                Routine            Line        Source
> dstart             00000000004C294D  Unknown               Unknown  Unknown
> dstart             00000000004C1455  Unknown               Unknown  Unknown
> dstart             0000000000468419  Unknown               Unknown  Unknown
> dstart             0000000000430CEA  Unknown               Unknown  Unknown
> dstart             00000000004304E8  Unknown               Unknown  Unknown
> dstart             000000000044521D  Unknown               Unknown  Unknown
> dstart             000000000040F60D  init_                     103  init.f
> dstart             000000000040E48D  MAIN__                      9
> dstart.f
> dstart             00000000004035CC  Unknown               Unknown  Unknown
> libc.so.6          0000003E83C1D994  Unknown               Unknown  Unknown
> dstart             00000000004034D9  Unknown               Unknown  Unknown
> 0.001u 0.001s 0:00.21 0.0%    0+0k 0+0io 14pf+0w
> error: command   /usr/local/wien2k12/dstart dstart.def   failed
>
> Do you have any idea how we can resolve it?
>
> Thank you very much
>
> Best regards
> Serena
>
>
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

--

                                       P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
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