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vAsp prEC

这是我的INCAR: SYSTEM = Ge ENCUT = 300 PREC=Accurate ISTART = 0 ICHARG = 2 GGA=PE LWAVE=.FALSE ISMEAR = -1 NSW = 1000; IBRION = 0 IALGO=38 ISIF = 2 POTIM = 3 EDIFF = 1E-4; EDIFFG = -1E-2 LVDW=.TRUE. VDW_RADIUS = 15.0 NPAR=4 LR。

>PREC precession: medium, high or low(VASP.4.5+ also: normal, accurate) Default: Medium VASP4.5+采用了优化的accurate来替代high,所以一般不推荐使用 high...

如何用VASP计算H原子的振动频率 这些天做了些测试,尝试找了一些结构,但是不知道是否稳定,因此打算算一下声子谱。 VASP不能完整地算声子谱,只能求gamma点的。完整地计算要用phonopy。 INCAR文件如下: SYSTEM = Si PREC = Accurate ENCUT = 2...

这是我的INCAR: SYSTEM = Ge ENCUT = 300 PREC=Accurate ISTART = 0 ICHARG = 2 GGA=PE LWAVE=.FALSE ISMEAR = -1 NSW = 1000; IBRION = 0 IALGO=38 ISIF = 2 POTIM = 3 EDIFF = 1E-4; EDIFFG = -1E-2 LVDW=.TRUE. VDW_RADIUS = 15.0 NPAR=4 LR。

我INCAR: SYSTEM = Ge ENCUT = 300 PREC=Accurate ISTART = 0 ICHARG = 2 GGA=PE LWAVE=.FALSE ISMEAR = -1 NSW = 1000; IBRION = 0 IALGO=38 ISIF = 2 POTIM = 3 EDIFF = 1E-4; EDIFFG = -1E-2 LVDW=.TRUE. VDW_RADIUS = 15.0 NPAR=4 LREAL= A...

这是我的INCAR: SYSTEM = Ge ENCUT = 300 PREC=Accurate ISTART = 0 ICHARG = 2 GGA=PE LWAVE=.FALSE ISMEAR = -1 NSW = 1000; IBRION = 0 IALGO=38 ISIF = 2 POTIM = 3 EDIFF = 1E-4; EDIFFG = -1E-2 LVDW=.TRUE. VDW_RADIUS = 15.0 NPAR=4 LR。

VASP不能完整地算声子谱,只能求gamma点的。完整地计算要用phonopy。INCAR文件如下:SYSTEM = SiPREC = AccurateENCUT = 245ISART = 0ISMEAR = -5IALGO = 48...

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