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sleepèñ

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Originally posted by sunyang1988 at 2011-05-05 21:04:46:
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sunyang1988

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Originally posted by sleepèñ at 2011-05-05 21:20:47:
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12Â¥2011-05-06 09:00:22
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zw_tju

ľ³æ (СÓÐÃûÆø)

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Originally posted by sleepèñ at 2011-05-05 21:19:41:
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beyondstar

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14Â¥2011-05-08 11:23:18
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sleepèñ

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Originally posted by zw_tju at 2011-05-06 14:01:24:
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ISTART = 0
ICHARG = 2
ENCUT = 300
ISMEAR = 0
LHFCALC = .TURE
HFSCREEN = 0.2
ALGO = Damped
TIME = 0.5
NKRED = 2
PRECFOCK = Fast
IBRION = 2
NSW = 50
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15Â¥2011-05-09 13:25:16
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zw_tju

ľ³æ (СÓÐÃûÆø)

ÒýÓûØÌû:
Originally posted by sleepèñ at 2011-05-09 13:25:16:
ISTART = 0
ICHARG = 2
ENCUT = 300
ISMEAR = 0
LHFCALC = .TURE
HFSCREEN = 0.2
ALGO = Damped
TIME = 0.5
NKRED = 2
PRECFOCK = Fast
IBRION = 2
NSW = 50
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16Â¥2011-05-09 13:41:03
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wuli8

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799683Â¥: Originally posted by sleepèñ at 2011-05-09 13:25:16
ISTART = 0
ICHARG = 2
ENCUT = 300
ISMEAR = 0
LHFCALC = .TURE
HFSCREEN = 0.2
ALGO = Damped
TIME = 0.5
NKRED = 2
PRECFOCK = Fast
IBRION = 2
NSW = 50
»¥Ïàѧϰ£¡...

ISTART = 0?Â¥Ö÷Äã´íÁË¡£

http://cms.mpi.univie.ac.at/vasp ... k_calculations.html

ÊÖ²áÉÏÍÆ¼ö£º
A typical INCAR file for a Hartree-Fock or hybrid HF/DFT calculation for an insulator or semiconductor has the following input lines:

ISTART = 1
LHFCALC = .TRUE. ; HFSCREEN = 0.2
NBANDS = number of occupied bands
ALGO = All ; TIME = 0.4
PRECFOCK  = Fast  ! used PRECFOCK = Normal for high quality calculations
NKRED     = 2     ! omit flag for high quality calculations

For metals and small gap semiconductors it is recommended to use.
ISTART = 1
LHFCALC = .TRUE. ; HFSCREEN = 0.2
ALGO = Damped ; TIME = 0.4
PRECFOCK  = Fast  ! used PRECFOCK = Normal for high quality calculations
NKRED     = 2     ! omit flag for high quality calculations

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17Â¥2013-01-17 21:12:08
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