ISTART VASP : How to restart relaxation of cell shape/volume?; ISTART = 2

23 Sep 2024 —

... vasp.in.

Add some additional lines, and delete the “1 1” line near the end, so that vasp.in looks like this: [INCAR]. SYSTEM = FeO.

ISTART = 0. ISMEAR = 1.. The manual for VASP recommends using ISTART = 1 for calculations wherein the cell shape/volume changes, but it recommends ISTART = 2 for the .... ...

ISTART初始化波函数,默认参数0,1，0代表随机生成波函数 1 代表从W_istart = 0. ... 一、VASP输入文件简介vasp输入文件有很多，最主要的有——INCAR ....

To restart from the WAVECAR file, I use ISTART=1 and ICHARG=0. To restart from the CHGCAR file, I use ISTART=0 and ICHARG=1. You should try these..

To understand the difference please make sure to read `ISTART flag VASP wiki `_. Furthermore, the flags `NELM ....