Using the POSCAR below, I did many static calculations, but when I try relaxing ions, vasp goes angry and says: "WARNING! The distance between some ions is very small | please check the nearest neigbor list in the OUTCAR file | I HOPE YOU KNOW WHAT YOU ARE DOING"! Actually Vasp complains after many ionic steps.
PdN2 in the Pyrite FeS2 (C2) Cubic Structure
-115.512
1.000000000 0.00000000 0.00000000
0.000000000 1.00000000 0.00000000
0.000000000 0.00000000 1.00000000
4 8
Selective dynamics
Direct
0.000000000 0.000000000 0.00000000 F F F
0.000000000 0.500000000 0.50000000 F F F
0.500000000 0.000000000 0.50000000 F F F
0.500000000 0.500000000 0.00000000 F F F
0.385 0.385 0.385 T T T
-.385 -.385 -.385 T T T
.885 .115 0.385 T T T
.115 .885 -.385 T T T
0.385 .115 .885 T T T
-.385 .885 .115 T T T
.885 0.385 .115 T T T
.115 -.385 .885 T T T
I appreciate any suggestion to solve this problem..
The distance between some ions is very small
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Free Electron
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The distance between some ions is very small
Last edited by Free Electron on Fri May 20, 2011 11:00 am, edited 1 time in total.
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support_vasp
- Global Moderator
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- Joined: Mon Nov 18, 2019 11:00 am
Re: The distance between some ions is very small
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.
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VASP