[Pw_forum] strange problem with input

[Axel Kohlmeyer]

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.

[...]

-- 

=======================================================================
Dr. Axel Kohlmeyer   e-mail: axel.kohlmeyer at theochem.ruhr-uni-bochum.de
Lehrstuhl fuer Theoretische Chemie          Phone: ++49 (0)234/32-26673
Ruhr-Universitaet Bochum - NC 03/53         Fax:   ++49 (0)234/32-14045
D-44780 Bochum  http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.