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wenxuan5788

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wuli8(½ð±Ò+1,VIP+0):¹ÄÀøÐ³棡(*^__^*) ¡­¡­ 2-14 09:46
%BLOCK LATTICE_CART
       6.289942517597250      -3.631500005722040       0.000000000000000
       0.000000000000000       7.263000011444090       0.000000000000000
       0.000000000000000       0.000000000000000      11.553999900817900
%ENDBLOCK LATTICE_CART

%BLOCK POSITIONS_FRAC
Gd   0.1666699945926670   0.3333300054073330   0.1250000000000000
Gd   0.1666699945926670   0.3333300054073330   0.6250000000000000
Gd   0.1666699945926670   0.8333299756050110   0.1250000000000000
Gd   0.1666699945926670   0.8333299756050110   0.6250000000000000
Gd   0.6666700243949890   0.3333300054073330   0.1250000000000000
Gd   0.6666700243949890   0.3333300054073330   0.6250000000000000
Gd   0.6666700243949890   0.8333299756050110   0.1250000000000000
Gd   0.6666700243949890   0.8333299756050110   0.6250000000000000
Gd   0.3333300054073330   0.1666699945926670   0.3750000000000000
Gd   0.3333300054073330   0.1666699945926670   0.8750000000000000
Gd   0.3333300054073330   0.6666700243949890   0.3750000000000000
Gd   0.3333300054073330   0.6666700243949890   0.8750000000000000
Gd   0.8333299756050111   0.1666699945926670   0.3750000000000000
Gd   0.8333299756050111   0.1666699945926670   0.8750000000000000
Gd   0.8333299756050111   0.6666700243949890   0.3750000000000000
Gd   0.8333299756050111   0.6666700243949890   0.8750000000000000
%ENDBLOCK POSITIONS_FRAC

%BLOCK KPOINTS_LIST
   0.2500000000000000   0.2500000000000000   0.2500000000000000       0.250000000000000
   0.2500000000000000   0.2500000000000000  -0.2500000000000000       0.250000000000000
   0.2500000000000000  -0.2500000000000000   0.2500000000000000       0.250000000000000
   0.2500000000000000  -0.2500000000000000  -0.2500000000000000       0.250000000000000
%ENDBLOCK KPOINTS_LIST

FIX_ALL_CELL : true

FIX_COM : false
%BLOCK IONIC_CONSTRAINTS
%ENDBLOCK IONIC_CONSTRAINTS

%BLOCK EXTERNAL_PRESSURE
    0.0000000000    0.0000000000    0.0000000000
                    0.0000000000    0.0000000000
                                    0.0000000000
%ENDBLOCK EXTERNAL_PRESSURE

%BLOCK SPECIES_MASS
      Gd    157.2500000000
%ENDBLOCK SPECIES_MASS

%BLOCK SPECIES_POT
      Gd  Gd_00.usp
%ENDBLOCK SPECIES_POT

%BLOCK SPECIES_LCAO_STATES
      Gd         6
%ENDBLOCK SPECIES_LCAO_STATES
11Â¥2009-02-11 08:20:06
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jghe

½ð³æ (ÖøÃûдÊÖ)

¡ï ¡ï ¡ï ¡ï ¡ï
wuli8(½ð±Ò+5,VIP+0):(*^__^*) 2-14 09:44
System=Gd
1.000
6.289942517597250      -3.631500005722040       0.000000000000000
0.000000000000000       7.263000011444090       0.000000000000000
0.000000000000000       0.000000000000000      11.553999900817900
16
Direct
  0.1666699945926670   0.3333300054073330   0.1250000000000000
  0.1666699945926670   0.3333300054073330   0.6250000000000000
  0.1666699945926670   0.8333299756050110   0.1250000000000000
  0.1666699945926670   0.8333299756050110   0.6250000000000000
  0.6666700243949890   0.3333300054073330   0.1250000000000000
  0.6666700243949890   0.3333300054073330   0.6250000000000000
  0.6666700243949890   0.8333299756050110   0.1250000000000000
  0.6666700243949890   0.8333299756050110   0.6250000000000000
  0.3333300054073330   0.1666699945926670   0.3750000000000000
  0.3333300054073330   0.1666699945926670   0.8750000000000000
  0.3333300054073330   0.6666700243949890   0.3750000000000000
  0.3333300054073330   0.6666700243949890   0.8750000000000000       0.8333299756050111   0.1666699945926670   0.3750000000000000
0.8333299756050111   0.1666699945926670   0.8750000000000000
0.8333299756050111   0.6666700243949890   0.3750000000000000
0.8333299756050111   0.6666700243949890   0.8750000000000000
12Â¥2009-02-12 20:52:22
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jghe

½ð³æ (ÖøÃûдÊÖ)

¡ï
wuli8(½ð±Ò+1,VIP+0):(*^__^*) 2-14 09:44
POSCAR
13Â¥2009-02-12 20:52:37
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puchunying

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wuli8(½ð±Ò+1,VIP+0):3X!¹ÄÀøÐ³棡(*^__^*) ¡­¡­ 2-18 11:49
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14Â¥2009-02-15 09:17:00
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wangzg9292

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15Â¥2009-10-05 00:46:49
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zdd2008

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