Dear sir,
I have a small cluster to run in vasp which has both negative and positive coordinates.
I need to put that cluster in the center of box in poscar file.
Please help me in poscar file.
For example:
cubic box:
1.0
30.0 0.0 0.0
0.0 30.0 0.0
0.0 0.0 30.0
S Cd
33 33
Cart
0.00000000 0.00000000 0.00000000
5.81800000 0.00000000 0.00000000
-5.81800000 0.00000000 0.00000000
0.00000000 5.81800000 0.00000000
0.00000000 -5.81800000 0.00000000
0.00000000 0.00000000 5.81800000
0.00000000 0.00000000 -5.81800000
2.90900000 2.90900000 0.00000000
-2.90900000 2.90900000 0.00000000
2.90900000 -2.90900000 0.00000000
-2.90900000 -2.90900000 0.00000000
2.90900000 2.90900000 5.81800000
2.90900000 2.90900000 -5.81800000
-2.90900000 2.90900000 5.81800000
2.90900000 -2.90900000 5.81800000
-2.90900000 -2.90900000 -5.81800000
0.00000000 2.90900000 2.90900000
5.81800000 2.90900000 2.90900000
-5.81800000 2.90900000 2.90900000
0.00000000 -2.90900000 2.90900000
5.81800000 -2.90900000 2.90900000
0.00000000 2.90900000 -2.90900000
5.81800000 2.90900000 -2.90900000
0.00000000 -2.90900000 -2.90900000
2.90900000 0.00000000 2.90900000
-2.90900000 0.00000000 2.90900000
2.90900000 5.81800000 2.90900000
2.90900000 -5.81800000 2.90900000
-2.90900000 5.81800000 2.90900000
2.90900000 0.00000000 -2.90900000
-2.90900000 0.00000000 -2.90900000
2.90900000 5.81800000 -2.90900000
-2.90900000 -5.81800000 -2.90900000
-1.45450000 -1.45450000 -1.45450000
4.36350000 -1.45450000 -1.45450000
-1.45450000 4.36350000 -1.45450000
-1.45450000 -7.27250000 -1.45450000
4.36350000 4.36350000 -1.45450000
-1.45450000 -1.45450000 4.36350000
4.36350000 -1.45450000 4.36350000
-1.45450000 4.36350000 4.36350000
4.36350000 4.36350000 4.36350000
1.45450000 1.45450000 -1.45450000
7.27250000 1.45450000 -1.45450000
-4.36350000 1.45450000 -1.45450000
1.45450000 -4.36350000 -1.45450000
-4.36350000 -4.36350000 -1.45450000
1.45450000 1.45450000 4.36350000
-4.36350000 1.45450000 4.36350000
1.45450000 -4.36350000 4.36350000
-1.45450000 1.45450000 1.45450000
4.36350000 1.45450000 1.45450000
-1.45450000 -4.36350000 1.45450000
4.36350000 -4.36350000 1.45450000
-1.45450000 1.45450000 -4.36350000
4.36350000 1.45450000 -4.36350000
-1.45450000 -4.36350000 -4.36350000
1.45450000 -1.45450000 1.45450000
7.27250000 -1.45450000 1.45450000
-4.36350000 -1.45450000 1.45450000
1.45450000 4.36350000 1.45450000
1.45450000 -7.27250000 1.45450000
-4.36350000 4.36350000 1.45450000
1.45450000 -1.45450000 -4.36350000
-4.36350000 -1.45450000 -4.36350000
1.45450000 4.36350000 -4.36350000
How can i centralize this cluster.
Thank u
centralize cluster in poscar file
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-
shyam
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centralize cluster in poscar file
Last edited by shyam on Thu Apr 18, 2013 8:50 am, edited 1 time in total.
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beck
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- Joined: Tue Jun 14, 2005 3:22 pm
centralize cluster in poscar file
Well, use some software, or, more simple here, add 15 to every x,y, and z coordinate...
Last edited by beck on Fri Apr 19, 2013 3:54 pm, edited 1 time in total.
-
shyam
- Newbie
- Posts: 30
- Joined: Thu Apr 18, 2013 8:31 am
centralize cluster in poscar file
Sir,
Dont u have any simple solutn for this as there are keywrd in cpmd "center molecule on" for this purpose.
There should be like that in vasp.
Can you please help me for this.
I dont find anything in vasp manual for this.
Dont u have any simple solutn for this as there are keywrd in cpmd "center molecule on" for this purpose.
There should be like that in vasp.
Can you please help me for this.
I dont find anything in vasp manual for this.
Last edited by shyam on Fri Apr 19, 2013 4:37 pm, edited 1 time in total.
-
admin
- Administrator
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centralize cluster in poscar file
There are no routines in vasp developed for the manipulation with POSCAR. For this purpose use some other software (e.g. molden).
[ Edited Mon Apr 22 2013, 01:08PM ]
[ Edited Mon Apr 22 2013, 01:08PM ]
Last edited by admin on Mon Apr 22, 2013 1:07 pm, edited 1 time in total.
-
shyam
- Newbie
- Posts: 30
- Joined: Thu Apr 18, 2013 8:31 am
centralize cluster in poscar file
Dear sir,
Thank u very much for your guidance. Now i have used programming to add 15 to my coordinates so that they are all now in box.
Thank u very much for your guidance. Now i have used programming to add 15 to my coordinates so that they are all now in box.
Last edited by shyam on Mon Apr 29, 2013 11:16 am, edited 1 time in total.