I've received a warning message as below when running single point calculation for my structure. However there is no error message and the calculations stopped just after finding the number of irreducible k points.
Is this error due to the structure or other factors that is not stated in the outcar? I'm trying to run a nano-structure here and this explains the small distance.
What should I do to remedy or find out the cause of the problem? Thanks.
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
Problem running a nanostructure
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simly
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Problem running a nanostructure
Last edited by simly on Mon Nov 20, 2006 8:16 am, edited 1 time in total.
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admin
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Problem running a nanostructure
please have a look at the distances between the NN atoms as written as written in OUTCAR (at least one of the NN distances appears to be smaller than the smallest RWIGS) and check the respective atoms' positions in POSCAR.
Last edited by admin on Mon Nov 20, 2006 2:05 pm, edited 1 time in total.