I have been testing ICORELEVEL = 2, VASP 5.3.3 method and found errors in nitrogen corelevels compared to previous GGA.
I was hoping to do more complex systems but VASP seems unable to treat simple molecules.
Has anyone found similar errors?
here is a table of my results:
VASP 5.3.3, Ec = 600 eV, hard PAWs, a =10 Ang, Kpt = .5 .5.5
Mol. TOTEN ICORE=2 DE D(DE) Pres EXP Prev
NH3 -19.55 -107.67 88.12 0 0 0
NH2CH3 -35.67 -123.58 87.91 -0.21 -0.5 -0.49
N(CH3)3 -68.32 -154.95 86.63 -1.49 -0.8 -0.72
NH2COH -35.31 -123.58 88.27 0.15 0.8 1.0
NO2 -14.78 -103.91 89.13 1.01 7.3 6.9
N*NO -18.32 -106.58 88.26 0.14 3.1 3.14
Prev = G. M. Rignanese and A. Pasquarello, PRB 63, 075307 (2001)
N CORELEVELS VASP ERROR
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blair_tuttle
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N CORELEVELS VASP ERROR
Last edited by blair_tuttle on Tue Aug 06, 2013 8:37 pm, edited 1 time in total.
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support_vasp
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Re: N CORELEVELS VASP ERROR
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