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