My Community

Hi,
I have a problem as follows. I was running molecules with same atomic species and there seemed no problem at all. but now I was trying to run a molecule with K, O, C, H atoms and I get this error.
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vasp.4.6.26 15Dec04 complex
POSCAR found : 1 types and 18 ions
LDA part: xc-table for Ceperly-Alder, standard interpolation

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| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| 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 |
| |
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POSCAR, INCAR and KPOINTS ok, starting setup
WARNING: wrap around errors must be expected
FFT: planning ... 2
reading WAVECAR
entering main loop
N E dE d eps ncg rms rms(c)
Error EDDDAV: Call to ZHEGV failed. Returncode = 47 3 8
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I took the geometry from one of the published data and was optimising the geometry using IBROIN=2
please help

most probably, there is an error in POSCAR, please check your OUTCAR for the interatomic distances to verify whether they are reasonable:
the distances of the nearest neighbors of each atom are written after the line
ion position nearest neighbor table