hrbust-tianyou 发表于 2021-10-12 09:29:53

vaspkit计算弹性常数


计算弹性常数时出现了这个警告：WARNING! The Unstrained Structure Has Non-Zero Elastic-Energy.
I Strongly Suggest You Reperform Structure Optimization Again.
重新优化后计算还是这样的，对计算结果有影响吗？

vaspkit 发表于 2021-10-12 10:47:48

意味着零应变下不是基态结构，不好说，可以画一下子每个C字母开头的子文件夹中STRAIN_ENERGY.dat，看看基态结构偏离零应变的程度。

hrbust-tianyou 发表于 2021-10-12 12:54:44

vaspkit 发表于 2021-10-12 10:47
意味着零应变下不是基态结构，不好说，可以画一下子每个C字母开头的子文件夹中STRAIN_ENERGY.dat，看看基态 ...

谢谢老师

QGL 发表于 2022-1-22 14:15:48

你好，你解决了吗？重新优化》？

vaspkit 发表于 2022-1-23 10:50:25

如果体系计算量不大，不用犹豫重新算，充分优化晶格常数。对于低对称晶系，通过状态方程得到平衡晶格常数。

Patternic10 发表于 2022-8-9 12:18:13

vaspkit 发表于 2021-10-12 10:47
意味着零应变下不是基态结构，不好说，可以画一下子每个C字母开头的子文件夹中STRAIN_ENERGY.dat，看看基态 ...

I am having this problem even after using the conventional structures. I want to get the elastic constants of YPO4, ScPO4 and ErPO4.

vaspkit 发表于 2022-8-11 15:18:55

Patternic10 发表于 2022-8-9 12:18
I am having this problem even after using the conventional structures. I want to get the elastic c ...

I strongly suggest to use EOS utility to get the equilibrium lattice constants. The parameter ISIF might be NOT reliable for low-symmetry structures.

Patternic10 发表于 2022-8-19 19:11:44

Thanks for the feedback.I don't see how to use the EOS utility on the tutorials page. Could you help me with how to use the EOS utility?
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