[求助] 如何设置斜立方晶胞的POSCAR - 第一性原理 - Vasp&MedeA

版块导航: 正在加载中...

客户端APP下载

论文辅导

申博辅导

登录注册

应《网络安全法》要求，自2017年10月1日起，未进行实名认证将不得使用互联网跟帖服务。为保障您的帐号能够正常使用，请尽快对帐号进行手机号验证，感谢您的理解与支持！

24小时热门版块排行榜

南方科技大学公共卫生及应急管理学院2025级博士研究生招生报考通知

返回列表

当前主题已经存档。

wenxuan5788

金虫 (正式写手)

应助: 0 (幼儿园)
金币: 170.1
散金: 191
红花: 1
帖子: 658
在线: 43.5小时
虫号: 581528
注册: 2008-07-18
专业: 凝聚态物性I:结构、力学和

★
wuli8(金币+1,VIP+0):鼓励新虫！(*^__^*) …… 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

赞一下(10人)

回复此楼

11楼2009-02-11 08:20:06

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

jghe

金虫 (著名写手)

应助: 10 (幼儿园)
贵宾: 0.225
金币: 112.2
散金: 5
红花: 3
帖子: 1481
在线: 123小时
虫号: 322338
注册: 2007-03-11
性别: GG
专业: 凝聚态物性 II ：电子结构
管辖: 量子化学

★ ★ ★ ★ ★
wuli8(金币+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

赞一下(10人)

回复此楼

12楼2009-02-12 20:52:22

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖