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zyqh

铁杆木虫 (著名写手)

应助: 33 (小学生)
金币: 6740.4
散金: 1454
红花: 22
帖子: 2386
在线: 593.5小时
虫号: 2762045
注册: 2013-10-29
性别: GG
专业: 凝聚态物性 II ：电子结构

[求助] 请大家帮我分析一下OUTCAR里的结果

POSITION       DIRECTION 3          BORN EFFECTIVE CHARGE (rigid.aug. ionic)
-----------------------------------------------------------------------------------------
   0.00000    4.97774    1.96212    0.00000  0.31150 -3.39291 (  1.68587 10.00000)
   0.00000    9.03561    4.81118    0.00000 -0.31150 -3.39291 (  1.68587 10.00000)
   2.02412    11.98442    1.96212    0.00000  0.31150 -3.39291 (  1.68587 10.00000)
   2.02412    2.02893    4.81118    0.00000 -0.31150 -3.39291 (  1.68587 10.00000)
   0.00000    1.23284    1.77654    0.00000  0.01810  2.23697 ( -0.01318  2.00000)
   0.00000    12.78052    4.62560    0.00000 -0.01810  2.23697 ( -0.01318  2.00000)
   2.02412    8.23951    1.77654    0.00000  0.01810  2.23697 ( -0.01318  2.00000)
   2.02412    5.77384    4.62560    0.00000 -0.01810  2.23697 ( -0.01318  2.00000)
   0.00000    0.31734    0.04278    0.00000 -0.50147 -2.75620 ( -1.29943  7.00000)
   0.00000    13.69601    2.89185    0.00000  0.50147 -2.75620 ( -1.29943  7.00000)
   2.02412    7.32402    0.04278    0.00000 -0.50147 -2.75620 ( -1.29943  7.00000)
   2.02412    6.68934    2.89185    0.00000  0.50147 -2.75620 ( -1.29943  7.00000)
   0.00000    2.41377    3.26345    0.00000 -0.49698 -2.11350 ( -1.29386  7.00000)
   0.00000    11.59959    0.41438    0.00000  0.49698 -2.11350 ( -1.29386  7.00000)
   2.02412    9.42045    3.26345    0.00000 -0.49698 -2.11350 ( -1.29386  7.00000)
   2.02412    4.59291    0.41438    0.00000  0.49698 -2.11350 ( -1.29386  7.00000)
   0.00000    2.76409    0.61262    0.00000  1.12021 -2.38710 ( -1.29447  7.00000)
   0.00000    11.24926    3.46168    0.00000 -1.12021 -2.38710 ( -1.29447  7.00000)
   2.02412    9.77077    0.61262    0.00000  1.12021 -2.38710 ( -1.29447  7.00000)
   2.02412    4.24259    3.46168    0.00000 -1.12021 -2.38710 ( -1.29447  7.00000)
   0.00000    8.09880    1.74499    0.00000 -0.14256 -1.37981 ( -1.29124  7.00000)
   0.00000    5.91456    4.59405    0.00000  0.14256 -1.37981 ( -1.29124  7.00000)
   2.02412    1.09212    1.74499    0.00000 -0.14256 -1.37981 ( -1.29124  7.00000)
   2.02412    12.92124    4.59405    0.00000  0.14256 -1.37981 ( -1.29124  7.00000)
-----------------------------------------------------------------------------------------
total drift (improves with k-points): 0.00000  0.00000-39.17021

我研究的体系是BaMgF4,请大家帮忙看下我的Ba, Mg,F原子波恩有效电荷分别是多少，我把握的POSCAR也贴出来
3D
1.00000000000000
   4.0482367036194660 0.0000000000000000 0.0000000000000000
   0.0000000000000000 14.0133562239591196 0.0000000000000000
   0.0000000000000000 0.0000000000000000 5.6981313776794904
Ba Mg F
4 4  16
Direct
  0.0000000000000000  0.3552143063653291  0.3443441558048840
  0.0000000000000000  0.6447856636346684  0.8443441258048818
  0.5000000000000000  0.8552143363653316  0.3443441558048840
  0.5000000000000000  0.1447856936346711  0.8443441258048818
  0.0000000000000000  0.0879757543059737  0.3117751543922803
  0.0000000000000000  0.9120242306940217  0.8117751543922803
  0.5000000000000000  0.5879757693059783  0.3117751543922803
  0.5000000000000000  0.4120242306940214  0.8117751543922803
  0.0000000000000000  0.0226456427220619  0.0075078455653684
  0.0000000000000000 -0.0226456427220619  0.5075078455653685
  0.5000000000000000  0.5226456427220620  0.0075078455653684
  0.5000000000000000  0.4773543572779380  0.5075078455653685
  0.0000000000000000  0.1722476448572904  0.5727226051361877
  0.0000000000000000  0.8277523401427120  0.0727226051361878
  0.5000000000000000  0.6722476598572880  0.5727226051361877
  0.5000000000000000  0.3277523401427121  0.0727226051361878
  0.0000000000000000  0.1972469619551107  0.1075117059438146
  0.0000000000000000  0.8027530530448868  0.6075116839438131
  0.5000000000000000  0.6972469469551131  0.1075117059438146
  0.5000000000000000  0.3027530530448870  0.6075116839438131
  0.0000000000000000  0.5779341838129552  0.3062385481574648
  0.0000000000000000  0.4220658161870446  0.8062385181574625
  0.5000000000000000  0.0779341838129552  0.3062385481574648
  0.5000000000000000  0.9220658161870448  0.8062385181574625

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