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Vasp¸Õѧ£¬ÄÃÀ´ÈëÊÖ¡£½ðºìʯ½á¹¹µÄTIO2.
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INCAR:
SYSTEM = TIO2
ISTART = 1
ICHARG = 11
ENCUT = 520
ISPIN = 2
#MAGMOM = 8*0.0 8*1.0  24*0.0
EDIFF    = 1E-4
EDFIIG = -1E-2
ISMEAR   = 2
NPAR = 2
AMIX     = 0.2
BMIX     = 0.00001
AMIX_MAG = 0.8
BMIX_MAG = 0.00001
LREAL = .TRUE.
Dynamic:
#IBRION = 2
#NSW = 500
#POTIM = 0.2
LMAXMIX   = 4          ! Important: mix paw occupancies up to L=4

POSCAR:
POSCAR FOR FILM                        
    1.000000000000000     
     4.5940000000000000    0.0000000000000000    0.0000000000000000
     0.0000000000000000    4.5940000000000000    0.0000000000000000
     0.0000000000000000    0.0000000000000000    2.9590000000000000
   2   4
Selective dynamics
Direct
0.5000000000000000   0.5000000000000000   0.5000000000000000 T T T
0.0000000000000000   0.0000000000000000   0.0000000000000000 T T T
-0.3047997387897260  -0.3047997387897260   0.0000000000000000 T T T
0.3047997387897260   0.3047997387897260   0.0000000000000000 T T T
0.8047997387897259   0.1952002612102740   0.5000000000000000 T T T
0.1952002612102740   0.8047997387897259   0.5000000000000000 T T T

POTCAR£º
GGA-PAWÊÆ

KPOINTS£º
AUTO
0
Monkhorst
10 10 10
0  0  0

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[ Last edited by jugengfans on 2009-8-16 at 01:31 ]
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jugengfans

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fegg7502(½ð±Ò+1,VIP+0):¹ÄÀø½»Á÷2 9-6 18:37
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zhao6085

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jugengfans(½ð±Ò+1,VIP+0): 8-16 00:07
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zhao6085

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3Â¥2009-08-15 23:57:15
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jugengfans

½ð³æ (ÕýʽдÊÖ)

¡ï ¡ï ¡ï
fegg7502(½ð±Ò+3,VIP+0):¹ÄÀø½»Á÷ 8-16 17:42
ÒýÓûØÌû:
Originally posted by zhao6085 at 2009-8-15 23:57:
ÎÒÒ²ÊÇ×öTiO2,²»¹ýÎÒÊÇ×öÈñîÑ¿ó½á¹¹µÄ¡£ÎÒµÄÄÜ´øÊý¾ÝµÃ³öÀ´ÁË¡£¿ÉÊÇÎÒÓÐÓÃVASP_BANDÈí¼þ£¬¿ÉÊDz»ÄÜÉú³ÉBAND.DATÎļþ£¬ÊÇʲôԭÒò£¿

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