[Wien] I/O-Error in dstart

[Peter Blaha]

> when trying to run a rather large and complicated cell (CuB23, rhombohedral
> crystal cell) I run into the following error:
>
> Commandline: x dstart -p
> Program input is: ""
>
> *** FORTRAN I/O ERROR 933: END (OR BEGIN) OF FILE WITH NO "END=" SPECIFIER
>     FILE: cub23.rsp, UNIT: 81
>     LAST FORMAT: (43X,I5)

This message tells me that dstart could not read cub23.rsp

This file is created by lstart. It should contain the atomic density for
every atom in your structure, but aparently it is either empty or too
short and does not contain all atoms of your unitcell.

Most likely the problem is your case.inst file, which does not contain
a proper input for all your atoms.

grep ATOM case.rsp          shows you for which atoms a density is present.

Then check/compare with your case.inst file and any possible messages in
case.outputst.

Regards

                                      P.Blaha
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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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