Prior to doing HF calculation, a DFT calculation had been done to construct the WAVECAR, and obtained NBANDS = 424. I have set up followed HF calculations, but it doesn't work. Please advise this!
HL
SYSTEM = RDX Gamma unit cell: BEnchmark
NWRITE = 2; LPETIM=F write-flag & timer
ISTART = 1
NGX=53; NGY=40; NGZ=46 FFT mesh for wavefunctions
ENCUT = 300.00 eV
NELM = 200 number of electronic steps
EDIFF = 1E-07
BMIX = 2.00
PSTRESS = 50
NSW = 200 number of steps for IOM
IBRION = 2 ionic relax: -1-noupdate 0-MD 1-quasi-New 2-CG
ISIF = 2 stress and relaxation: 2-normal relaxation 3-cell opt
ISYM = 2 symmetry: 0-nonsym 1-usesym 2-paw_symm
IWAVPR = 1 prediction: 0-non 1-charg 2-wave 3-comb
LCORR = T Harris-correction to forces
# Mass of Ions in am
POMASS = 1.000 12.011 14.001 16.000
ZVAL = 1.000 4.000 5.000 6.000
#POT_C: POMASS = 12.011; ZVAL = 4.000 mass and valenz
#POT_H: POMASS = 1.000; ZVAL = 1.000 mass and valenz
#POT_N: POMASS = 14.001; ZVAL = 5.000 mass and valenz
#POT_O: POMASS = 16.000; ZVAL = 6.000 mass and valenz
LHFCALC = .TRUE. ; HFSCREEN = 0.2
NBANDS = 424
ALGO = ALL ; TIME = 0.4
ENCUTFOCK = 0
NKRED = 2
HF calculations of gamma RDX
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hungbarca
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HF calculations of gamma RDX
Last edited by hungbarca on Thu Feb 18, 2010 6:09 pm, edited 1 time in total.
Hung Le
Institute for Shock Physics
Washington State University
Institute for Shock Physics
Washington State University
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support_vasp
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Re: HF calculations of gamma RDX
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