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yesYoona

新虫 (小有名气)

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虫号: 10485048
注册: 2018-09-28
专业: 金属材料

[求助] 对正交晶格掺杂后计算不收敛

工作站CPU36核（计算的时候100%利用），内存70G（全是C盘，计算的时候70%利用），本征晶格是α-CoSn3（8个Co，16个Sn），没有扩胞，直接make p1后用Cu取代Co，相同位置的Co都被取代了，然后计算energy报错如下，尝试修改smearing到0.5后计算energy成功，默认值是0.1，因为不知道smearing的设置原则是什么，本着靠近默认值的想法，依次修改成0.3、0.2计算energy都成功了，然后继续用0.2去优化晶胞，算了12个小时还没算完（现在还在算），我想问问smearing这样修改成0.2做计算这样有问题没有，会不会造成大的误差，接下来我还要算elastic constants，是否可行。请各位懂的老师帮帮我，非常感谢！

=============================================================================================
*Warning* max. SCF cycles performed but system has not reached the groundstate.

Current total energy, E    =  -11071.87085477    eV
Current free energy (E-TS)  =  -11071.99402823    eV
(energies not corrected for finite basis set)

NB est. 0K energy (E-0.5TS)    =  -11071.93244150    eV

  ********************************************************
  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
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 31
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 28
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
=============================================================================================

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