Generate VASP Inputs

GVasp can help user quick generate VASP inputs (INCAR, KPOINTS, POSCAR and POTCAR), just need to prepare a *.xsd file and run gvasp submit TASK [arguments].

下面的参数可以应用在所有生成的任务中，其他的参数将在各自的章节单独讲述。

参数

描述

-P/--potential

指定赝势

-V/--vdw

开启 VDM-修正

-S/--sol

包含溶剂效应

-G/--gamma

执行 Gamma-点计算

-H/--hse

perform the HSE06 calculation

-SP/--static

perform the static calculation

-N/--nelect

执行带电体系计算

上述参数的详细信息可以在 opt 任务中查看。

If one want to apply the magnetic calculations, the *.xsd file prepared by the following steps is needed (e.g., CeO2-111-model).

  1. Select atoms you want to specify the initial MAGMOM;

  2. Modify the FormalSpin equal to the MAGMOM;

../_images/mag.png

备注

In the current version, the *.xsd file can’t perform makeP1 operation first.

目录