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ISMEAR取值

已有 1133 次阅读 2023-10-9 21:36 |个人分类:第一性原理(vasp)|系统分类:科研笔记

  • If you have no a priori knowledge of your system, for instance, if you do not know whether your system is an insulator, semiconductor or metal then always use Gaussian smearing ISMEAR=0 in combination with a small SIGMA=0.03-0.05.

  • This is not the default in VASP yet, so to be on the safe side, you might want to include this setting in all your INCAR files.

  • For semiconductors or insulators, use the tetrahedron method (ISMEAR=-5), if the cell is too large (or if you use only a single or two k points) use ISMEAR=0 in combination with a small SIGMA=0.03-0.05.

  • For relaxations in metals, use ISMEAR=1 or ISMEAR=2 and an appropriate SIGMA value (the entropy term should be less than 1 meV per atom). For metals a reasonable value is often SIGMA= 0.2 (which is the default).

  • Mind again: Avoid using ISMEAR>0 for semiconductors and insulators since it might cause severe problems.

  • For the calculations of the DOS and very accurate total-energy calculations (no relaxation in metals), use the tetrahedron method (ISMEAR=-5).




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