[Pw_forum] ntyp too large, increase NSX

Discussion:

Zhu Xi

2008-09-15 06:44:37 UTC

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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lan haiping

2008-09-15 07:04:23 UTC

Permalink

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 ?

Post by Zhu Xi
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
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Hande Ustunel

2008-09-15 07:05:05 UTC

Permalink

You have confused the meanings of ntyp and nat. Just switch them.

Best,
Hande

Post by Zhu Xi
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
............

--
Hande Toffoli
Department of Physics
Office 439
Middle East Technical University
Ankara 06531, Turkey
Tel : +90 312 210 3264
http://www.physics.metu.edu.tr/~hande

Holger Hesske

2008-09-15 07:06:09 UTC

Permalink

Post by Zhu Xi
Hi users

Hi Zhu,

Post by Zhu Xi
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

Post by Zhu Xi
&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 H?nggerberg, HCI E 133
CH-8093 Z?rich
Tel: +41 44 633 66 19
Fax: +41 44 632 11 63
E-Mail: holger.hesske at chem.ethz.ch

Zhu Xi

2008-09-15 06:44:37 UTC

Permalink

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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lan haiping

2008-09-15 07:04:23 UTC

Permalink

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 ?

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

2008-09-15 07:05:05 UTC

Permalink

You have confused the meanings of ntyp and nat. Just switch them.

Best,
Hande

Post by Zhu Xi
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
............

--
Hande Toffoli
Department of Physics
Office 439
Middle East Technical University
Ankara 06531, Turkey
Tel : +90 312 210 3264
http://www.physics.metu.edu.tr/~hande

Holger Hesske

2008-09-15 07:06:09 UTC

Permalink

Post by Zhu Xi
Hi users

Hi Zhu,

Post by Zhu Xi
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.