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chuchu6816

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虫号: 755366
注册: 2009-04-23
专业: 理论和计算化学

[交流] 【求助】vasp POSCAR 已有1人参与

请问各位高手，我从MS里面导出ZnO的晶体结构，怎么把他转化为VASP的POSCAR? 用castep 保存 input 文件，打开里面的隐藏文件ZnO.cell 为：
%BLOCK LATTICE_CART
   2.813950363754663    -1.624635000000001    0.000000000000000
   0.000000000000000    3.249270000000000    0.000000000000000
   0.000000000000000    0.000000000000000    5.205440000000000
%ENDBLOCK LATTICE_CART

%BLOCK POSITIONS_FRAC
  O 0.3333333333333333 0.6666666666666666 0.3825999999999995
  O  -0.3333333333333333  -0.6666666666666666 0.8825999999999994
Zn 0.3333333333333333 0.6666666666666666 0.0000000000000000
Zn  -0.3333333333333333  -0.6666666666666666 0.5000000000000000
%ENDBLOCK POSITIONS_FRAC

%BLOCK KPOINTS_LIST
0.4285714285714286 0.4285714285714286 0.3750000000000000    0.061224489795918
0.4285714285714286 0.4285714285714286 0.1250000000000000    0.061224489795918
0.4285714285714286 0.2857142857142858 0.3750000000000000    0.061224489795918
0.4285714285714286 0.2857142857142858 0.1250000000000000    0.061224489795918
0.4285714285714286 0.0000000000000000 0.3750000000000000    0.061224489795918
0.4285714285714286 0.0000000000000000 0.1250000000000000    0.061224489795918
0.4285714285714286  -0.1428571428571429 0.3750000000000000    0.122448979591837
0.4285714285714286  -0.1428571428571429 0.1250000000000000    0.122448979591837
0.2857142857142858 0.0000000000000000 0.3750000000000000    0.061224489795918
0.2857142857142858 0.0000000000000000 0.1250000000000000    0.061224489795918
0.2857142857142858  -0.1428571428571429 0.3750000000000000    0.061224489795918
0.2857142857142858  -0.1428571428571429 0.1250000000000000    0.061224489795918
0.1428571428571429 0.0000000000000000 0.3750000000000000    0.061224489795918
0.1428571428571429 0.0000000000000000 0.1250000000000000    0.061224489795918
0.0000000000000000 0.0000000000000000 0.3750000000000000    0.010204081632653
0.0000000000000000 0.0000000000000000 0.1250000000000000    0.010204081632653
%ENDBLOCK KPOINTS_LIST

%BLOCK SYMMETRY_OPS
   1.000000000000000    0.000000000000000    0.000000000000000
   0.000000000000000    1.000000000000000    0.000000000000000
   0.000000000000000    0.000000000000000    1.000000000000000
   0.000000000000000    0.000000000000000    0.000000000000000
   -0.500000000000000    0.866025403784439    0.000000000000000
   -0.866025403784438    -0.500000000000000    0.000000000000000
   0.000000000000000    0.000000000000000    1.000000000000000
   0.000000000000000    0.000000000000000    0.000000000000000
   -0.500000000000000    -0.866025403784439    0.000000000000000
   0.866025403784438    -0.500000000000000    0.000000000000000
   0.000000000000000    0.000000000000000    1.000000000000000
   0.000000000000000    0.000000000000000    0.000000000000000
   -1.000000000000000    -0.000000000000000    0.000000000000000
   0.000000000000000    -1.000000000000000    0.000000000000000
   0.000000000000000    0.000000000000000    1.000000000000000
   0.000000000000000    0.000000000000000    0.500000000000000
   0.500000000000000    -0.866025403784439    0.000000000000000
   0.866025403784438    0.500000000000000    0.000000000000000
   0.000000000000000    0.000000000000000    1.000000000000000
   0.000000000000000    0.000000000000000    0.500000000000000
   0.500000000000000    0.866025403784439    0.000000000000000
   -0.866025403784438    0.500000000000000    0.000000000000000
   0.000000000000000    0.000000000000000    1.000000000000000
   0.000000000000000    0.000000000000000    0.500000000000000
   -0.500000000000000    -0.866025403784438    0.000000000000000
   -0.866025403784438    0.500000000000000    0.000000000000000
   0.000000000000000    0.000000000000000    1.000000000000000
   0.000000000000000    0.000000000000000    0.000000000000000
   -0.500000000000000    0.866025403784439    0.000000000000000
   0.866025403784438    0.500000000000000    0.000000000000000
   0.000000000000000    0.000000000000000    1.000000000000000
   0.000000000000000    0.000000000000000    0.000000000000000
   1.000000000000000    -0.000000000000001    0.000000000000000
   0.000000000000000    -1.000000000000000    0.000000000000000
   0.000000000000000    0.000000000000000    1.000000000000000
   0.000000000000000    0.000000000000000    0.000000000000000
   0.500000000000000    0.866025403784438    0.000000000000000
   0.866025403784438    -0.500000000000000    0.000000000000000
   0.000000000000000    0.000000000000000    1.000000000000000
   0.000000000000000    0.000000000000000    0.500000000000000
   0.500000000000000    -0.866025403784439    0.000000000000000
   -0.866025403784438    -0.500000000000000    0.000000000000000
   0.000000000000000    0.000000000000000    1.000000000000000
   0.000000000000000    0.000000000000000    0.500000000000000
   -1.000000000000000    0.000000000000001    0.000000000000000
   0.000000000000000    1.000000000000000    0.000000000000000
   0.000000000000000    0.000000000000000    1.000000000000000
   0.000000000000000    0.000000000000000    0.500000000000000
%ENDBLOCK SYMMETRY_OPS

FIX_COM : false
%BLOCK IONIC_CONSTRAINTS
%ENDBLOCK IONIC_CONSTRAINTS

%BLOCK SPECIES_MASS
   O    15.9989995956
   Zn    65.3799972534
%ENDBLOCK SPECIES_MASS

%BLOCK SPECIES_POT
   O  O_00PBE.usp
   Zn  Zn_00PBE.usp
%ENDBLOCK SPECIES_POT

%BLOCK SPECIES_LCAO_STATES
   O       2
   Zn       4
%ENDBLOCK SPECIES_LCAO_STATES

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1楼 2010-03-30 20:58:52

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

568450411

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我思故我在

7楼2010-03-31 11:04:43

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查看全部 10 个回答

lono75

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小木虫(金币+0.5):给个红包，谢谢回帖交流
xiaohunhun(金币+1):谢谢 2010-03-30 23:02

ZnO
1
   2.813950363754663    -1.624635000000001    0.000000000000000
   0.000000000000000    3.249270000000000    0.000000000000000
   0.000000000000000    0.000000000000000    5.205440000000000

2 2
D
0.3333333333333333 0.6666666666666666 0.3825999999999995
  -0.3333333333333333  -0.6666666666666666 0.8825999999999994
0.3333333333333333 0.6666666666666666 0.0000000000000000
  -0.3333333333333333  -0.6666666666666666 0.5000000000000000

[ Last edited by lono75 on 2010-3-30 at 22:08 ]

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由天命,成人事！

2楼2010-03-30 22:05:41

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

含草

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专业: 凝聚态物性 II ：电子结构

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ZnO不是面心立方结构吗，

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3楼2010-03-31 08:47:00

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chuchu6816

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引用回帖:

Originally posted by lono75 at 2010-03-30 22:05:41:
ZnO
1
   2.813950363754663    -1.624635000000001    0.000000000000000
   0.00000 ...

高手下面是别人得到的，那是怎么回事啊？
system=ZnO
1
-0.0 2.315 2.315
2.315  -0  2.315
2.315 2.315  0.0
1 1
direct
0.25 0.25 0.25
0    0    0

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4楼2010-03-31 08:51:48

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