ISYM VASP : How to Ensure VASP Will Detect Expected Symmetry in ...

VASP默认ISYM=2开启对称性，但很多人说表面计算、几何优化和一些性质的计算要关闭对称性，开对称性很可能优化不到能量最低点，有2个问题请教 .... ISYM=0 for endpoint calculations? Vasp transition state theory tools.

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yuka: Posts: 4: Joined: Thu .... You should use: IBRION = 2, ISYM = 2. The choice of ISIF also needs to be specified. To relax atom positions only (lattice constants fixed), ....

Vasp(xc='PBE', istart=0, algo='Normal', icharg=2, nelm=180, ispin=1, nelmdl=6, isym=0, lcorr=True, potim=0.1, nelmin=5, kpts=[1,1,1], ismear .... You can probably switch on the ISYM tag to 1. However, in some cases you MUST switch off this symmetrization of the charge density..