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Partial occupancies are read in from the wavecar and kept fixed throughout run 文章详细解析了在DFT计算中的一些重要参数，如ISTART和ICHARG用于结构优化和自洽计算的选择，ALGO和NELM控制电子步，IBRION和NSW涉及离子步，ISMEAR和SIGMA影响费米面附近的电子分布处理，以及DFT+U参数对强关联电子系统的影响。 Alternatively, you can also choose occupancies in the incar file with the tag ferwe (and ferdo for ispin = 2 calculations).
VASPwiki上建议（一）对于不知道系统是绝缘体、半导体还是金属，使用ISMEAR=0 和SIGMA=0.03-0.05；（二）半导体或绝缘体，k点足够多用ISMEAR=-5；金属，用 ISMEAR=1 或.,计算化学公社 VASP中文手册：在进行能带和DOS计算时，ISMEAR 不能使用N阶MP方法。 因为MP方法在空轨道上有负的占据，所以求得的能带和DOS是不正确的。 VASP进行计算时，ISMEAR选项是一个比较重要的参数，关系到能量的计算准确性，缺省值为1，并不能适合所有的情况。 VASP官方wiki关于ISMEAR设置的比较长.
在使用VASP进行材料模拟时，ISMEAR参数用于控制电子部分的展宽方式，影响能带结构、态密度以及总能的计算精度。 常见的设置包括ISMEAR=0（Gaussian）、ISMEAR=1（Fermi-Dirac）、ISMEAR=2（Methfessel-Paxton）以及ISMEAR=-5（Tetrahedron方法）。
ISMEAR=1或者2表示Methfessel-Paxton方法，一般用于金属体系，同时可设置一个较大的SIGMA值，如0.2eV,保证VASP计算的熵一项的值小于1 meV/atom。 在进行能带结构计算时，ISMEAR和SIGMA用默认值就好。 一般说来，无论是对何种体系，进行何种性质的计算，采用ISMEAR=0，并选择个合适的SIGMA值都能得到合理的结果。 在使用VASP计算DOS时，若设置ISMEAR=-5（Gaussian smearing方法）可能会导致错误或不合理的结果。 常见问题是电子步不收敛或DOS曲线异常。
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