[Pw_forum] ntyp too large, increase NSX
lan haiping
lanhaiping at gmail.com
Mon Sep 15 09:04:23 CEST 2008
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
> ............
>
>
>
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>
--
Hai-Ping Lan
Department of Electronics ,
Peking University , Bejing, 100871
lanhaiping at gmail.com, hplan at pku.edu.cn
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20080915/3156078b/attachment.htm
More information about the Pw_forum
mailing list