FCC 110 surface POSCAR

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namorykeita

FCC 110 surface POSCAR

#1 Post by namorykeita » Wed Apr 06, 2011 2:47 am

Hello all,

I'm having problems on defining my FCC 110 surface basis vector. I do not get the right number of nearest neighbors (12 NN) for my bulk like part from my OUTCAR file.
MY energy is -57.285426 eV for platinum

Any help would be appreciated.


This is my POSCAR file:

#pt110 fcc structure, 5 LAYERS
3.920
1.414214 0.000000 0.000000
0.000000 1.000000 0.000000
0.000000 0.000000 5.000000
10
Selective Dynamics
Direct
0.000000 0.000000 0.000000 F F F
0.500000 0.000000 0.000000 F F F
0.250000 0.500000 0.125000 F F F
0.750000 0.500000 0.125000 F F F
0.000000 0.000000 0.250000 T T T
0.500000 0.000000 0.250000 T T T
0.250000 0.500000 0.375000 T T T
0.750000 0.500000 0.375000 T T T
0.000000 0.000000 0.500000 T T T
0.500000 0.000000 0.500000 T T T



This is my OUTCAR file:

ion position nearest neighbor table
1 0.000 0.000 0.000- 2 2.77 2 2.77 4 3.43 3 3.43 4 3.43 3 3.43
2 0.500 0.000 0.000- 1 2.77 1 2.77 4 3.43 3 3.43 4 3.43 3 3.43
3 0.250 0.500 0.125- 4 2.77 4 2.77 1 3.43 5 3.43 6 3.43 1 3.43 2 3.43 5 3.43
6 3.43 2 3.43
4 0.750 0.500 0.125- 3 2.77 3 2.77 1 3.43 5 3.43 6 3.43 1 3.43 2 3.43 5 3.43
6 3.43 2 3.43
5 0.000 0.000 0.250- 6 2.77 6 2.77 3 3.43 7 3.43 8 3.43 3 3.43 4 3.43 7 3.43
8 3.43 4 3.43
6 0.500 0.000 0.250- 5 2.77 5 2.77 3 3.43 7 3.43 8 3.43 3 3.43 4 3.43 7 3.43
8 3.43 4 3.43
7 0.250 0.500 0.375- 8 2.77 8 2.77 5 3.43 9 3.43 10 3.43 5 3.43 6 3.43 9 3.43
10 3.43 6 3.43
8 0.750 0.500 0.375- 7 2.77 7 2.77 5 3.43 9 3.43 10 3.43 5 3.43 6 3.43 9 3.43
10 3.43 6 3.43
9 0.000 0.000 0.500- 10 2.77 10 2.77 7 3.43 7 3.43 8 3.43 8 3.43
10 0.500 0.000 0.500- 9 2.77 9 2.77 7 3.43 7 3.43 8 3.43 8 3.43
Last edited by namorykeita on Wed Apr 06, 2011 2:47 am, edited 1 time in total.

support_vasp
Global Moderator
Global Moderator
Posts: 1817
Joined: Mon Nov 18, 2019 11:00 am

Re: FCC 110 surface POSCAR

#2 Post by support_vasp » Wed Sep 11, 2024 2:39 pm

Hi,

We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.

Best wishes,

VASP


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