[Pw_forum] strange problem with input

[Silviu Zilberman]

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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