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LHFCALC= .TRUE. | .FALSE.    £¨Õâ¸ö²ÎÊýÊDZØÐëµÄ£©

AEXX = [real] (fraction of exact exchange)
ALDAC= [real] (fraction of LDA correlation energy)
AGGAX= [real] (fraction of gradient correction to exchange)
AGGAC= [real] (fraction of gradient correction to correlation)

ENCUTFOCK= [real]
PRECFOCK= Low | Medium | Fast | Normal | Accurate
LMAXFOCK= [integer]                           
LMAXFOCKAE= [integer] (maximum L quantum number for accurate charge augmentation in HF routines)

HFSCREEN= [real]
LTHOMAS= .TRUE. | .FALSE.

NKRED= [integer]

NKREDX= [integer]  NKREDY= [integer]   NKREDZ= [integer]

EVENONLY= [logical]  ODDONLY= [logical]

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[ Last edited by uuv2010 on 2011-7-11 at 15:50 ]
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Originally posted by uuv2010 at 2011-07-11 21:08:36:
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LMAXFOCK  sets the maximum angular quantum number L for the augmentation of charge densities in Hartree-Fock type routines.
ÊDz»ÊǶÔÓÚdµç×ÓµÄÌåϵÐèÒªLMAXFOCK =2 £¿

[ Last edited by uuv2010 on 2011-7-22 at 21:47 ]
2Â¥2011-07-11 13:50:03
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For metals and small gap semiconductors it is recommended to use.
ISTART = 1
LHFCALC = .TRUE. ; HFSCREEN = 0.2
ALGO = Damped ; TIME = 0.4
ENCUTFOCK = 0  ! omit flag for high quality calculations
NKRED     = 2  ! omit flag for high quality calculations

²»ÖªµÀÕâÀïΪʲôENCUTFOCK = 0£¬ NKRED     = 2 £¿ÎªÊ²Ã´²»ÐèÒªFOCK²¿·Ö£¿

[ Last edited by uuv2010 on 2011-7-22 at 19:32 ]
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