[Pw_forum] strange problem with input
Silviu Zilberman
silviu at Princeton.EDU
Thu Jan 6 22:46:40 CET 2005
Ooops... :-[ , novice error.
Thank you Axel!
Axel Kohlmeyer wrote:
>On Thu, 6 Jan 2005, Silviu Zilberman wrote:
>
>silviu,
>
>[...]
>SZ> the compiler:
>SZ>
>SZ> forrtl: severe (24): end-of-file during read, unit -5, file Internal
>SZ> List-Directed Read
>SZ>
>SZ> I couldn't identify any problems with my input file, but I admit I have
>SZ> only limited experience with pwscf.
>
>[...]
>
>SZ> ATOMIC_SPECIES
>SZ> Fe fe_PBE.van
>SZ> S 016-S-gpbe--bm.van
>SZ> O 008-O-gpbe--bm.van
>SZ> N 007-N-gpbe--bm.van
>SZ> C 006-C-gpbe--bm.van
>SZ> H 001-H-gpbe--bm.van
>
> ^^^^
>you forgot the atomic masses here.
>
>e.g.:
> Fe 55.845 Fe_VDB_PBE.UPF
> S 32.064 S_VDB_PBE.UPF
> H 1.008 H_VDB_PBE.UPF
>
>even though they are not used, they need to be there.
>
>[...]
>
>SZ> ATOMIC_POSITIONS
>SZ> Fe 0.85720064E+01 0.11652506E+02 0.12440106E+02
>SZ> Fe 0.13580956E+02 0.10724365E+02 0.12776464E+02
>SZ> S 0.11304998E+02 0.13262380E+02 0.15575250E+02
>
>...and this looks like cartisian coordinates in
>atomic units, so you should use ATOMIC_POSITIONS {bohr}.
>default is {alat}...
>
>hope this helps,
>
> axel.
>
>[...]
>
>
>
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