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dwd0826

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[½»Á÷] GGA+UËã³öDOSͼ·ÖÎö

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±È½Ï²»½âµÄÊÇ£¬Á½ÖֽṹËã³öÀ´¶¼Îªµ¼Ì壿¶øMnO2°´ÎÄÏ×Ϊ°ëµ¼Ì壬ÈçÏÂͼ£º

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--------------------------------------
Start parameter for this run:
-----------------------------------------
   ISTART = 1
   ICHARG = 11

------------------------------------------
Electronic Relaxation:
------------------------------------------
   LREAL  = F
   PREC   = A            precision:Medium/High/Low
   ENCUT = 520
   EDIFF  = 1e-4              converge criterion: default=1e-4
   EDIFFG = -0.02
   MAXMIX = 50
#  ALGO  = N
   NELM = 300
   NELMIN = 5                 the minimum number of electronic SC steps
   IBRION = -1
   NSW    = 0
   ISIF   = 0
   ISYM   = 2                 symmetry (2-PAW on, 1-US-PP's on, 0-off)
   GGA    = PE                Perdew-Wang 91
   LORBIT = 11
   ISPIN = 2
   MAGMOM = n*4 m*0
--------------------------------------------
Output Control:
--------------------------------------------
   LWAVE  = .FALSE.
   LCHARG = .FALSE.
!   LVTOT  = .TRUE.
   NWRITE = 2
--------------------------------------------
DOS Related:
--------------------------------------------
   ISMEAR = -5
   LDAU = .TRUE.   £¡Switches on the L(S)DA+U.
   LDAUTYPE = 2    £¡1|2|4 Type of L(S)DA+U (Default: LDAUTYPE = 2)
   LDAUL = 2 -1
   LDAUU =3.9 0
   LDAUJ =0 0
   LDAUPRINT = 2
!   EMIN = -10
!   EMAX = 6
!   NEDOS = 3001

[ Last edited by dwd0826 on 2012-7-25 at 09:42 ]
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dwd0826

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