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
Call to ZHEGV failed
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Call to ZHEGV failed
Last edited by TAT on Sun Oct 28, 2007 4:20 pm, edited 1 time in total.
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Call to ZHEGV failed
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
the distances of the nearest neighbors of each atom are written after the line
ion position nearest neighbor table
Last edited by admin on Tue Nov 06, 2007 1:07 pm, edited 1 time in total.