level 1
关黑斑
楼主
我想实现1 2原子间用eam/alloy势,2 2原子间使用lj。写了in:
pair_style hybrid eam/alloy lj/cut 10
read_data "layer.data"
pair_coeff * * eam/alloy 网页链接 Al O
pair_coeff 2 2 lj/cut 0.010173.46367
data文件:
Pair Coeffs # hybrid
1 0.1140680125 4.1356705140 # al
2 0.2280000124 2.8597848722 # o
然后报错ERROR: Pair coeff for hybrid has invalid style: 0. 1140680125 (src/pair_ hybrid. cpp: 525)
求教大佬们该怎么修改呢
2023年12月01日 14点12分
1
pair_style hybrid eam/alloy lj/cut 10
read_data "layer.data"
pair_coeff * * eam/alloy 网页链接 Al O
pair_coeff 2 2 lj/cut 0.010173.46367
data文件:
Pair Coeffs # hybrid
1 0.1140680125 4.1356705140 # al
2 0.2280000124 2.8597848722 # o
然后报错ERROR: Pair coeff for hybrid has invalid style: 0. 1140680125 (src/pair_ hybrid. cpp: 525)
求教大佬们该怎么修改呢