VASP输入文件笔记.docx · INCAR文件是VASP计算的主要参数设置文件，它定义了计算的类型、精度、电荷密度初始猜测方式等。例如，`SYSTEM`用于设定计算任务的 .... I would like to report a bug that appears when VASP is run with ISYM=3. With different ISYM, my system runs without any issues.

With ISYM=3 .... ... VASP input format (if you don't pass ... FixSymmetry is one constraint that would not be easily applicable (you could set ISYM > ....

I am currently studying a material for which I need to carry out an ISIF=3 relaxation. I keep ISYM=2, which is the default value, and the symmetry of the .... ...

ISYM = 0. WARNING: Sub-Space-Matrix is not hermitian in DAV combined with one of the following: Error FEXCP: supplied Exchange-correletion ....