[Pw_forum] ntyp too large, increase NSX

[Holger Hesske]

Am Montag, 15. September 2008 08.44:37 schrieb Zhu Xi:
> Hi users
>

Hi Zhu,

> I caculate 82 toms, but the code( V3.2.3)  returns errors, which says "
> ntyp too large, increase NSX",
>
> how to solve  this error ? Thanks.
>

It is what the code tells you: to many TYPES of atoms!
If you refer to the user guide nat = number of atoms
                                              ntyp = number od types of 
atoms...

Seems you mixed up these things.

Hope this helps! And btw: would you be so kind to tell us your name and 
affiliation in the textbody?!
 
Cheers, Holger 
>
>
>
> &control
>          calculation='relax',
>          PSEUDO_DIR='./',
>          prefix='GR',
>          forc_conv_thr=1.0D-4,
>         outdir='./',
> /
> &SYSTEM
>          ibrav = 0,
>          celldm(1) = 34.015070944,
>          nat = 2,
>          ntyp = 82,
>          ecutwfc = 50.0 ,
>          nosym = .true. ,
> /
> &electrons
>         conv_thr    = 1.D-6,
>         mixing_beta = 0.5D0,
> /
> CELL_PARAMETERS
>      1.0    0.000000000    0.000000000
>      0.000000000    0.68333333    0.000000000
>      0.000000000    0.000000000    0.6666666
> ATOMIC_SPECIES
>     C    12.00000  C.pz-vbc.UPF
>     H     1.00     H.pz-vbc.UPF
> ATOMIC_POSITIONS (crystal)
> H   0.8789045011003104   0.0999999999999998   0.4999999999999997
> H   0.8789045011003104   0.3000000000000000   0.4999999999999997
> H   0.1210954988996892   0.9000000000000001   0.4999999999999998
> H   0.1210954988996892   0.6999999999999997   0.4999999999999998
> H   0.1210954988996892   0.0999999999999999   0.4999999999999999
> H   0.1210954988996892   0.3000000000000002   0.4999999999999999
> H   0.8789045011003104   0.9000000000000000   0.4999999999999998
> H   0.8789045011003104   0.6999999999999996   0.4999999999999998
> H   0.8789045011003112   0.4999999999999999   0.4999999999999998
> H   0.1210954988996885   0.4999999999999999   0.4999999999999998
> H   0.3621981616111121   0.4999999999999999   0.2083333333333333
> H   0.6378018383888874   0.4999999999999999   0.2083333333333332
> H   0.4311263939444431   0.3252703332520321   0.2083333333333333
> H   0.5688736060555563   0.6747296667479678   0.2083333333333332
> H   0.5688736060555563   0.3252703332520321   0.2083333333333332
> H   0.4311263939444431   0.6747296667479678   0.2083333333333332
> C   0.2238810822533565  -0.0000000000000001   0.4999999999999997
> C   0.4605477489200225  -0.0000000000000001   0.4999999999999998
> C   0.6972144155866894  -0.0000000000000001   0.4999999999999996
> C   0.7761189177466430  -0.0000000000000001   0.4999999999999996
> C   0.5394522510799771  -0.0000000000000001   0.4999999999999998
> ............



-- 
Dr. Holger Hesske
Inst.f.Chemie-/Bioingenieurwissenschaft.
Wolfgang-Pauli-Str. 10
ETH Hönggerberg, HCI E 133
CH-8093 Zürich
Tel: +41 44 633 66 19
Fax: +41 44 632 11 63
E-Mail: holger.hesske at chem.ethz.ch