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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

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