[Pw_forum] Pseudo_Generation/unknown pseudo error
nazari at iasbs.ac.ir
nazari at iasbs.ac.ir
Tue Nov 20 19:27:51 CET 2007
Dear All,
Here is the input
/
&input
title='F',
zed=9.0,
rel=0,
beta=0.5,
rlderiv=2.0,
eminld=-4.0,
emaxld=4.0,
deld=0.02d0,
nld=4,
iswitch=3,
dft='BLYP',
/
4
1S 1 0 2.0 1
2S 2 0 2.0 1
2P 2 1 5.0 1
3D 3 2 -1.0 1
&inputp
pseudotype=3,
lloc=2,
file_pseudopw='FBLYP.VAN_AK',
/
5
2S 1 0 2.00 0.00 1.10 1.70
2S 1 0 0.00 0.05 1.10 1.70
2P 2 1 5.00 0.00 1.10 1.70
2P 2 1 0.00 0.05 1.10 1.70
3D 3 2 -2.00 0.15 1.50 1.50
regards
fariba nazari
IASBS
> On Tue, November 20, 2007 18:25, nazari at iasbs.ac.ir wrote:
>> I face with unknown pseudo potential error.
>
> There are many things that can go wrong; conflicting input directive may
> result in quite obscure error messages. Anyway if you provide the error
> message, or the input file, it is more likely than someone will be able to
> solve you problem.
>
> Another hint is to have a look in atomic_doc/pseudo_library/ where you can
> find many examples of working input files.
>
> goodbye
>
> --
> Lorenzo Paulatto
> +39 040 3787 511
> http://people.sissa.it/~paulatto/
>
>
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