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lu_wei07

银虫 (小有名气)

应助: 28 (小学生)
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虫号: 1409099
注册: 2011-09-20
性别: GG
专业: 凝聚态物性 II ：电子结构

[求助] VASP 设置IBRION=8 没有力常数输出已有4人参与

我想用vasp+phonopy(DFPT)方法算石墨烯声子谱，
INCAR:
PREC = Accurate
ENCUT = 500
IBRION = 8
EDIFF = 1.0e-08
IALGO = 38
ISMEAR = 0
SIGMA = 0.1
LREAL = .FALSE.
ADDGRID = .TRUE.
LWAVE = .FALSE.
LCHARG = .FALSE.
石墨烯的大小用4*4的超胞
POSCAR:
C
1.0
   9.7879067589373285 0.0000000000000000 0.0000000000000000
   4.8939533794686643 8.4777409580282086 0.0000000000000000
   0.0000000000000000 0.0000000000000000 14.9834834109284358
  32
Direct
  0.0000126345020488  0.9999747309959024  0.0000000000000000
  0.2500126345020488  0.9999747309959024  0.0000000000000000
  0.5000126345020488  0.9999747309959024  0.0000000000000000
  0.7500126345020488  0.9999747309959024  0.0000000000000000
  0.0000126345020488  0.2499747309959024  0.0000000000000000
  0.2500126345020488  0.2499747309959024  0.0000000000000000
  0.5000126345020488  0.2499747309959024  0.0000000000000000
  0.7500126345020488  0.2499747309959024  0.0000000000000000
  0.0000126345020488  0.4999747309959024  0.0000000000000000
  0.2500126345020488  0.4999747309959024  0.0000000000000000
  0.5000126345020488  0.4999747309959024  0.0000000000000000
  0.7500126345020488  0.4999747309959024  0.0000000000000000
  0.0000126345020488  0.7499747309959024  0.0000000000000000
  0.2500126345020488  0.7499747309959024  0.0000000000000000
  0.5000126345020488  0.7499747309959024  0.0000000000000000
  0.7500126345020488  0.7499747309959024  0.0000000000000000
  0.1666540321646173  0.1666919356707637  0.0000000000000000
  0.4166540321646173  0.1666919356707637  0.0000000000000000
  0.6666540321646173  0.1666919356707637  0.0000000000000000
  0.9166540321646173  0.1666919356707637  0.0000000000000000
  0.1666540321646173  0.4166919356707637  0.0000000000000000
  0.4166540321646173  0.4166919356707637  0.0000000000000000
  0.6666540321646173  0.4166919356707637  0.0000000000000000
  0.9166540321646173  0.4166919356707637  0.0000000000000000
  0.1666540321646173  0.6666919356707637  0.0000000000000000
  0.4166540321646173  0.6666919356707637  0.0000000000000000
  0.6666540321646173  0.6666919356707637  0.0000000000000000
  0.9166540321646173  0.6666919356707637  0.0000000000000000
  0.1666540321646173  0.9166919356707637  0.0000000000000000
  0.4166540321646173  0.9166919356707637  0.0000000000000000
  0.6666540321646173  0.9166919356707637  0.0000000000000000
  0.9166540321646173  0.9166919356707637  0.0000000000000000
~
~

但是OUTCAR 和vasprun.xml中没有hessian elements
请问怎么会没有力常数的输出呢？？

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