[Pw_forum] Ficticious cell mass

[Roberto G. A. Veiga]

By the way, what is the ficticious cell mass (wmass) in variable cell calculation? How do I estimate it?
 
[]s,
 
Roberto

Axel Kohlmeyer <axel.kohlmeyer at theochem.ruhr-uni-bochum.de> 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.

[...]

-- 

=======================================================================
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.

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---------------------------------

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