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lan784846970

新虫 (小有名气)

应助: 0 (幼儿园)
金币: 1440.8
红花: 2
帖子: 155
在线: 218.1小时
虫号: 2078660
注册: 2012-10-22
性别: MM
专业: 电磁场与波

[求助] 我在用vasp中优化结构自动停掉，也没有警告，急求高人指点，多谢

position of ions in cartesian coordinates  (Angst):
0.00010557  6.09491793  0.00000000
5.27830106  3.04755039  8.45625352
  10.55691882  6.09491793  0.00000000
  15.83511431  3.04755039  8.45625352
  -5.27830106 15.23738625  0.00000000
  -0.00010557 12.19001871  8.45625352
5.27851219 15.23738625  0.00000000
  10.55670768 12.19001871  8.45625352
0.00010557  6.09491793 16.91250705
5.27830106  3.04755039 25.36876057
  10.55691882  6.09491793 16.91250705
  15.83511431  3.04755039 25.36876057
  -5.27830106 15.23738625 16.91250705
  -0.00010557 12.19001871 25.36876057
5.27851219 15.23738625 16.91250705
  10.55670768 12.19001871 25.36876057
0.00010557  6.09491793  6.47072520
0.00010557  6.09491793 23.38323225
  -5.27830106 15.23738625  6.47072520
5.27830106  3.04755039 31.83948577
  10.55691882  6.09491793  6.47072520
  10.55691882  6.09491793 23.38323225
  -0.00010557 12.19001871 14.92697872
  15.83511431  3.04755039 31.83948577
5.27830106  3.04755039 14.92697872
  -5.27830106 15.23738625 23.38323225
5.27851219 15.23738625  6.47072520
  -0.00010557 12.19001871 31.83948577
  15.83511431  3.04755039 14.92697872
5.27851219 15.23738625 23.38323225
  10.55670768 12.19001871 14.92697872
  10.55670768 12.19001871 31.83948577

--------------------------------------------------------------------------------------------------------

k-point  1 :  0.12500.12500.2500  plane waves: 211018
k-point  2 :  0.2500-.12500.2500  plane waves: 211018
k-point  3 :  0.37500.12500.2500  plane waves: 211054
k-point  4 :  0.5000-.37500.2500  plane waves: 211054
k-point  5 :  0.12500.50000.2500  plane waves: 211054
k-point  6 :  -.37500.12500.2500  plane waves: 211024
k-point  7 :  -.25000.37500.2500  plane waves: 211024
k-point  8 :  0.12500.25000.2500  plane waves: 211024
k-point  9 :  -.12500.12500.2500  plane waves: 210972
k-point 10 :  0.00000.12500.2500  plane waves: 210972
k-point 11 :  0.37500.37500.2500  plane waves: 211068
k-point 12 :  -.2500-.37500.2500  plane waves: 211068
k-point 13 :  -.37500.37500.2500  plane waves: 211042
k-point 14 :  0.00000.37500.2500  plane waves: 211042

maximum and minimum number of plane-waves per node : 211068210972

maximum number of plane-waves: 211068
maximal index in each direction:
IXMAX= 33 IYMAX= 33 IZMAX= 52
IXMIN=-33 IYMIN=-33 IZMIN=-53

NGX is ok and might be reduce to 134
NGY is ok and might be reduce to 134
NGZ is ok and might be reduce to 212

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