正文
:
from
vaspy
.
incar
import
InCar
In
[
2
]
:
incar
=
InCar
(
"INCAR"
)
# 创建InCar对象
In
[
3
]
:
incar
.
IBRION
# 读取参数信息
Out
[
3
]
:
'1'
In
[
4
]
:
incar
.
ISIF
Out
[
4
]
:
'2'
In
[
5
]
:
incar
.
ISIF
=
3
# 修改参数
In
[
6
]
:
incar
.
tofile
(
"INCAR_new"
)
# 生成新的INCAR文件
通过此类操作便可以快速写出批量修改INCAR文件的脚本，附上代码链接(https://github.com/PytLab/VASPy/blob/master/scripts/change_incar_parameters.py)
操作POSCAR/CONTCAR/XDATCAR等含有结构坐标的文件
操作结构文件可以获取相应结构的信息，例如晶胞参数、晶胞体积等。
In
[
7
]
:
from
vaspy
.
atomco
import
PosCar
In
[
8
]
:
poscar
=
PosCar
(
"POSCAR"
)
In
[
9
]
:
poscar
.
bases
Out
[
9
]
:
array
([[
7.29321435
,
-
4.21073927
,
0.
],
[
0.
,
8.42147853
,
0.
],
[
-
0.
,
0.
,
16.87610843
]])
In
[
10
]
:
poscar
.
