[Pw_forum] ntyp too large, increase NSX

[lan haiping]

The error information is so obviously !!
You mistake the ntyp setting with natom parameter !
why do you believe a system with 2 atoms can have
82 types ?

On Mon, Sep 15, 2008 at 2:44 PM, Zhu Xi <ustc0200 at gmail.com> wrote:

> Hi users
>
> 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.
>
>
>
>
> &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
> ............
>
>
>
>
>
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>


-- 
Hai-Ping Lan
Department of Electronics ,
Peking University , Bejing, 100871
lanhaiping at gmail.com, hplan at pku.edu.cn
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