在服务器上安装vasp如何得到输出文件,科学网—VASP各输出文件解读-更新中 - 叶小球的博文...

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于 2021-08-13 17:28:06 发布

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文章标签：在服务器上安装vasp如何得到输出文件

本文介绍了如何在服务器上利用VASP进行材料计算，并详细解析了PROCAR文件，它是静态计算中包含每个能带的spd-和站点投影波函数特征的文件。通过设置LORBIT参数，可以获取不同类型的投影信息。文章还提到，通过vaspmo程序，可以将PROCAR文件转换为Molekel等量子化学软件能识别的格式，以便于可视化分子轨道。vaspmo程序适用于周期表中部分元素的轨道转换，支持多种输出格式和功能选项。

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PROCAR file

For static calculations, the file PROCAR contains the spd- and site projected wave function character of each band.

The wave function character is calculated by projecting the wavefunctions onto spherical harmonics that are non zero within spheres of a radius RWIGS around each ion.RWIGS must be specified in the INCAR file in order to obtain the file (see section 6.32).

Mind: that the spd- and site projected character of each band is not evaluated in the parallel version if NPAR6=1.

LORBIT = .TRUE. | .FALSE. (VASP.3.2)

LORBIT = 0 | 1 | 2 | 5 | 10 | 11 | 12 (VASP.4.X and later)

Default

LORBIT=0 (.FALSE.)

logicalintegerRWIGS line in INCARfiles written

.FALSE.0line requiredDOSCAR and PROCAR file

1line requiredDOSCAR and extended PROCAR file

.TRUE.2line requiredDOSCAR and PROOUT file

10not readDOSCAR and PROCAR file

11not readDOSCAR and PROCAR file with phase factors

12not supported

The PROOUT file (LORBIT=2, written in VASP.4.4) contains the projection of the orbitals onto spherical harmonics centered at the position of the ions (

) and the cor