24小时热门版块排行榜

返回列表

当前只显示满足指定条件的回帖，点击这里查看本话题的所有回帖

傻孩阿布

铁虫 (初入文坛)

应助: 0 (幼儿园)
金币: 287.3
红花: 1
帖子: 30
在线: 51.1小时
虫号: 2003255
注册: 2012-09-15
专业: 金属材料的微观结构

[求助] MS中的castep模块计算Fe-Mn体系，总是失败。

各位大神，我做的是在fe中掺杂mn，具体的是，建立了一个fe的超胞，总共有12个原子，替换其中的一个fe为mn，在对其进行几何优化，截断能是500，k是666，但是总是计算失败，下面是其中一部分的castep文件。还望指教。
*Warning* max. SCF cycles performed but system has not reached the groundstate.

Current total energy, E    =  -10171.82022843    eV
Current free energy (E-TS)  =  -10171.87666902    eV
(energies not corrected for finite basis set)

NB est. 0K energy (E-0.5TS)    =  -10171.84844872    eV

WARNING: Your unit cell might be too small to get accurate results for van der
Waals

Dispersion corrected current total energy*, Ecor =  -10181.58702658    eV
Dispersion corrected current free energy* (Ecor-TS) =  -10181.64346718    eV
NB dispersion corrected current est. 0K energy* (Ecor-0.5TS) =  -10181.61524688    eV

* not corrected for finite basis set

  ********************************************************
  Warning: electronic minimisation did not converge during
         finite basis set correction.
  ********************************************************
Checkpoint file cannot be written.
Error calculate_finite_basis : Convergence failed when doing finite basis set correction.
Current trace stack:
calculate_finite_basis_corr
check_elec_ground_state
castep
Current trace stack:
calculate_finite_basis_corr
check_elec_ground_state
castep
Current trace stack:
calculate_finite_basis_corr
check_elec_ground_state
castep
Current trace stack:
calculate_finite_basis_corr
check_elec_ground_state
castep
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 2
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 1

还有就是会显示fail to import document。。。

回复此楼