[Wien] I/O-Error in dstart

[Peter Blaha]

On Fri, 19 Sep 2003, Michael Frotscher wrote:

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> Hash: SHA1
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> Hello, Wien-ML
>
> 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



Hi,

When checking your case.struct file, first I did not believe it but then
it turned out to be true:

/tmp/cub23> grep rmt cub23.struct
B          NPT=  781  R0=0.00010000 RMT=    1.5000   Z:  5.0
B          NPT=  781  R0=0.00010000 RMT=    1.5000   Z:  5.0
B          NPT=  781  R0=0.00010000 RMT=    1.5000   Z:  5.0
B          NPT=  781  R0=0.00010000 RMT=    1.5000   Z:  5.0
B          NPT=  781  R0=0.00010000 RMT=    1.5000   Z:  5.0
B          NPT=  781  R0=0.00010000 RMT=    1.5000   Z:  5.0
B          NPT=  781  R0=0.00010000 RMT=    1.5000   Z:  5.0
B          NPT=  781  R0=0.00010000 RMT=    1.5000   Z:  5.0
B          NPT=  781  R0=0.00010000 RMT=    1.5000   Z:  5.0
B          NPT=  781  R0=0.00010000 RMT=    1.5000   Z:  5.0
B          NPT=  781  R0=0.00010000 RMT=    1.5000   Z:  5.0
B          NPT=  781  R0=0.00010000 RMT=    1.5000   Z:  5.0
B          NPT=  781  R0=0.00010000 RMT=    1.5000   Z:  5.0
B          NPT=  781  R0=0.00010000 RMT=    1.5000   Z:  5.0
B          NPT=  781  R0=0.00010000 RMT=    1.5000   Z:  5.0
B          NPT=  781  R0=0.00010000 RMT=    1.0500   Z:  5.0
Cu         NPT=  781  R0=0.00010000 RMT=    1.0500   Z: 29.0
Cu         NPT=  781  R0=0.00010000 RMT=    0.6000   Z: 29.0
Cu         NPT=  781  R0=0.00010000 RMT=    0.2000   Z: 29.0
Cu         NPT=  781  R0=0.00010000 RMT=    1.5000   Z: 29.0

You really want to calculate Cu with RMT=0.2 bohr  ???


This leads to errors in lstart

  NSTOP= 362  FOR THE ORBITAL  4S

Therefore case.rsp is not complete and dstart crashes.

PS: Use for Cu a 10-20% larger RMT than for B. (Check the FAQ-page why
you should do that).



                                      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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