| 查看: 1769 | 回复: 0 | ||
| 【悬赏金币】回答本帖问题，作者暖我心安将赠送您 50 个金币 | ||
暖我心安新虫 (正式写手)
|
[求助]
CASTEP计算Phonons总是报错
|
|
|
CASTEP计算Phonons总是报错，错误如下： （1）Warning in parameters_validate: current value of ELEC_EIGENVALUE_TOL = 0.100000E-08eV is too large to achieve desired level of convergence of response properties. This may cause convergence failures and/or inaccuracy of results of PHONON calculations - recommend you use a smaller value, e.g. ELEC_EIGENVALUE_TOL = 0.424242E-10eV （2）WARNING: Ground state wavefunctions and density data in check file marked as unconverged. because some parameters changed on continuation. （3）Error in phonon_get_forces - electronic_minimisation of displaced configuration failed Current trace stack: phonon_get_forces phonon_fd_perturbation phonon_finite_displacement phonon_force_constant_matrix phonon_calculate castep application called MPI_Abort(MPI_COMM_WORLD, 1) - process 7 application called MPI_Abort(MPI_COMM_WORLD, 1) - process 3 application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0 application called MPI_Abort(MPI_COMM_WORLD, 1) - process 5 application called MPI_Abort(MPI_COMM_WORLD, 1) - process 1 application called MPI_Abort(MPI_COMM_WORLD, 1) - process 6 application called MPI_Abort(MPI_COMM_WORLD, 1) - process 4 application called MPI_Abort(MPI_COMM_WORLD, 1) - process 2 希望能得到解答 万分感谢  |
回复此楼» 猜你喜欢
售SCI一区T0P文章，我:8.O.55.1.O.54,科目齐全,可+急
已经有4人回复
-
同一个分子，一条来自文献，一条来自AI——不告诉你答案，你会选哪条？
已经有9人回复
-
售SCI一区文章，我:8.O.551.O.5.4,科目全,可伽急
已经有4人回复
-
售一区SCI文章T0P，我:8O.551.O54,科目全,可十急
已经有4人回复
-
售SCI一区T0P文章，我:8.O.55.1.O54,科目全,可伽急
已经有8人回复
-
售SCI一区T0P文章，我:8.O.55.1.O.54,科目齐全,可+急
已经有4人回复
-
售SCI文章，我:8O.5.5.1O.54,科目全,可十急
已经有4人回复
-
售SCI一区T0P文章，我:8O.55.1.O.54,科目全,可伽急
已经有4人回复
-
售SCI一区T0P文章，我:8.O.55.1.O54,科目全,可伽急
已经有4人回复
-
售SCI一区文章，我:8O5.5.1.O5.4,科目全,可伽急
已经有6人回复
