错误,Inconsistent Bravais lattice types
VASP 问题
记录跑vasp时候出现的各种问题
Error
Inconsistent Bravais lattice types fond for crystalline and reciprocal lattice
vasp.out输出:
Inconsistent Bravais lattice types found for crystalline and |
| reciprocal lattice: |
| |
| Crystalline: base-centered monoclinic |
| Reciprocal : triclinic |
| (instead of base-centered monoclinic) |
| |
| In most cases this is due to inaccuracies in the specification of |
| the crytalline lattice vectors. |
| |
| Suggested SOLUTIONS: |
| ) Refine the lattice parameters of your structure, |
| ) and/or try changing SYMPREC.
这个问题发生在211006warmup/results/initial_run/75_perc/Ca6Ti4Si6O24_0中,此项目为首先对晶体进行relax,然后用relax的结构进行重新计算。在重新计算时发生这个错误,这个是由于移除了晶体中的部分离子导致relax之后的结构失去了对称性?
解决办法:在INCAR中加入SYMPREC=1e-08,问题解决