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langren24

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[求助] VASP计算失败求助！

最近用VASP计算体系的dos，总是会出现计算失败，查看VASP.out和OUTCAR.out里出现了下面的warning,请帮忙解读一下！

WARNING: small aliasing (wrap around) errors must be expected
FFT: planning ...(          1 )
reading WAVECAR
the WAVECAR file was read sucessfully
WARNING: dimensions on CHGCAR file are different
initial charge from wavefunction

trying to continue reading WAVECAR, but it might fail
WARNING: stress and forces are not correct
POSCAR, INCAR and KPOINTS ok, starting setup
WARNING: small aliasing (wrap around) errors must be expected

WARNING: aliasing errors must be expected set NGX to  30 to avoid them
WARNING: aliasing errors must be expected set NGY to  30 to avoid them
NGZ is ok and might be reduce to  24
aliasing errors are usually negligible using standard VASP settings
and one can safely disregard these warnings

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zzy870720z(金币+2): 谢谢指教 2011-09-03 17:24:04
langren24(金币+2): 2011-09-03 20:20:27

引用回帖:

1楼: Originally posted by langren24 at 2011-09-01 20:29:01:
最近用VASP计算体系的dos，总是会出现计算失败，查看VASP.out和OUTCAR.out里出现了下面的warning,请帮忙解读一下！

WARNING: small aliasing (wrap around) errors must be expected
FFT: planning ...( ...

INCAR里面设置NGX=30，NGY=30，NGZ=24.