VASP_能带反折叠计算
1. 准备好Primitive cell的POSCAR文件
sl
1.00000000000000
4.3481116744740040 0.0000000000000000 0.0000000000000000
-2.1749108742188121 3.7647446709313201 0.0000000000000000
0.0000000000000000 0.0000000000000000 16.7483748953132903
Bi
2
Direct
0.0000013587932557 0.9999942426681301 0.4478046405623957
0.3333286582067458 0.6666758253318719 0.5521953594376043
2. 准备好K点路径(KPATH.IN
),使用vaspkit ->3 -> 302生成,之后可以手动调整
K-Path Generated by VASPKIT.
20
Line-Mode
Reciprocal
0.5000000000 0.0000000000 0.0000000000 M
0.3333333333 0.3333333333 0.0000000000 K
0.3333333333 0.3333333333 0.0000000000 K
0.0000000000 0.0000000000 0.0000000000 GAMMA
0.0000000000 0.0000000000 0.0000000000 GAMMA
0.5000000000 0.0000000000 0.0000000000 M
3. 准备TRANSMAT.in
如果只有对角元素不为0,则为简单的扩胞
非对角元素可以不为0,那就相当于MS中的Redifine Lattice
Read transformatation matrix
3 0 0
0 3 0
0 0 1
4. vaspkit 构建超胞
vaspkit -> 4 -> 400
这一步会读取TRANSMAT.in,生成SUPERCELL.vasp
5.新建目录opt
,优化有缺陷的SUPERCELL
6. 能带反折叠计算
新建一个目录band
拷贝KPATH.in,TRANSMAT.in到该目录中
vaspkit生成用于能带反折叠计算的KPOINTS
vaspkit -> 28 ->281 -> 2 -> 0.03 -> 0.03
准备INCAR
SYSTEM = Bismuthene
ISTART = 1
LREAL = AUTO
PREC = N
LWAVE = .TRUE.
LCHARG = F
ISMEAR = 0
SIGMA = 0.05
NELM = 60
NELMIN = 6
EDIFF = 1E-06
另一个版本的INCAR
Global Parameters
LREAL = AUTO
PREC = Normal
LCHARG = .TRUE.
ADDGRID= .TRUE.
LORBIT = 11
NEDOS = 1001
Electronic Relaxation
ISMEAR = 0
SIGMA = 0.05
NELM = 60
NELMIN = 6
EDIFF = 1E-06
Ionic Relaxation
NSW = 0
IBRION = -1
ISIF = 2
EDIFFG = -2E-02
7. 提交任务
8. 利用vaspkit处理数据
vaspkit -> 28 -> 282
还可以使用eps_plot.py脚本画图
师哥厉害了
怎么构建有缺陷的晶胞的用vaspkit
建立好了,在删除原子?然后结构优化