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%BLOCK LATTICE_CART
       4.606442169033813       1.656627159127671       2.914118391381455
       0.000000000000000       4.895275579680102       2.914118391381455
       0.000000000000000       0.000000000000000       5.697000000000000
%ENDBLOCK LATTICE_CART

%BLOCK POSITIONS_FRAC
  O   0.5342000126838684   0.9356999993324280   0.3865000009536743
  O   0.3865000009536744   0.5342000126838684   0.9356999993324279
  O   0.9356999993324280   0.3865000009536744   0.5342000126838684
  O   1.4356999993324280   1.0342000126838682   0.8865000009536744
  O   1.0342000126838684   0.8865000009536743   1.4356999993324278
  O   0.8865000009536743   1.4356999993324280   1.0342000126838684
Fe   0.2231999933719636   0.2231999933719636   0.2231999933719636
Fe   0.7231999933719636   0.7231999933719636   0.7231999933719635
Bi   0.0000000000000000   0.0000000000000000   0.0000000000000000
Bi   0.5000000000000000   0.5000000000000000   0.5000000000000000

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BiFeO3_R3c
1
4.606442169033813       1.656627159127671       2.914118391381455
0.000000000000000       4.895275579680102       2.914118391381455
0.000000000000000       0.000000000000000       5.697000000000000
6 2 2
Direct
0.5342000126838684   0.9356999993324280   0.3865000009536743
0.3865000009536744   0.5342000126838684   0.9356999993324279
0.9356999993324280   0.3865000009536744   0.5342000126838684
1.4356999993324280   1.0342000126838682   0.8865000009536744
1.0342000126838684   0.8865000009536743   1.4356999993324278
0.8865000009536743   1.4356999993324280   1.0342000126838684
0.2231999933719636   0.2231999933719636   0.2231999933719636
0.7231999933719636   0.7231999933719636   0.7231999933719635
0.0000000000000000   0.0000000000000000   0.0000000000000000
0.5000000000000000   0.5000000000000000   0.5000000000000000

POTCAR: ÎÒÑ¡(GGA)£ºO    Fe_pv     Bi_d   >> POTCAR   

KPOINTS:
BFO
0
MP
5 5 5
0 0 0

INCAR:
ISTART = 0
ICHARG = 2
ENCUT = 875
ISMEAR = 0; SIGMA = 0.1  
NSW = 200
IBRION = 2
ISIF = 3
EDIFF = 1E-5; EDIFFG = -1E-2
LWAVE = .FALSE.
LCHARG =.FALSE.
PREC = High

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Originally posted by identation at 2011-05-16 21:42:25:
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donggaomin

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ÒýÓûØÌû:
Originally posted by liuhuimeiwoo at 2011-05-16 22:14:18:
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BiFeO3_R3c
1
4.606442169033813       1.656627159127671       2.914118391381455
0.000000000000000       4.895275579680102       2.914118391381455
0.000000000000000       0.000000000000000       5.697000000000000
6 2 2
Direct
0.5342000126838684   0.9356999993324280   0.3865000009536743
0.3865000009536744   0.5342000126838684   0.9356999993324279
0.9356999993324280   0.3865000009536744   0.5342000126838684
1.4356999993324280   1.0342000126838682   0.8865000009536744
1.0342000126838684   0.8865000009536743   1.4356999993324278
0.8865000009536743   1.4356999993324280   1.0342000126838684
0.2231999933719636   0.2231999933719636   0.2231999933719636
0.7231999933719636   0.7231999933719636   0.7231999933719635
0.0000000000000000   0.0000000000000000   0.0000000000000000
0.5000000000000000   0.5000000000000000   0.5000000000000000

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donggaomin

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Originally posted by liuhuimeiwoo at 2011-05-16 22:19:13:
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donggaomin(½ð±Ò+5): ллÄúµÄ°ïÖú£¡ 2011-05-16 22:39:48
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