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 送红花一朵
好久没有登陆，忘记回帖评分了， 不好意思啊~~~
我最近想要计算混合物的体系，比如说LiCl-NaCl混合体系，这样的结构应该怎么构建呢
我想用下面的语句实现：
lattice custom 5.63 basis 0.0 0.0 0.0 basis 0.5 0.5 0.0 basis 0.5 0.0 0.5 basis 0.0 0.5 0.5 basis 0.5 0.5 0.5 &
basis 0.0 0.0 0.5 basis 0.0 0.5 0.0 basis 0.5 0.0 0.0
region regbox block 0 4 0 4 0 4 units lattice
create_box 3 regbox
create_atoms 3 box basis 5 2 basis 6 2 basis 7 1 basis 8 1 basis 1 3 basis 2 3 basis 3 3 basis 4 3
set type 1 charge 1.0
set type 2 charge 1.0
set type 3 charge -1.0
mass 1 6.9
mass 2 23.0
mass 3 35.5
group Li type 1
group Na type 2
group Cl type 3
但是失败了，我run 0 生成了一个cfg文件，里面都是null。如下：
Number of particles = 512
A = 1 Angstrom (basic length-scale)
H0(1,1) = 22.52 A
H0(1,2) = 0 A
H0(1,3) = 0 A
H0(2,1) = 0 A
H0(2,2) = 22.52 A
H0(2,3) = 0 A
H0(3,1) = 0 A
H0(3,2) = 0 A
H0(3,3) = 22.52 A
.NO_VELOCITY.
entry_count = 8
auxiliary[0] = vx
auxiliary[1] = vy
auxiliary[2] = vz
auxiliary[3] = type
auxiliary[4] = element
6.9
Li
0.125 0.125 0.125 0 0 0 1 (null)
0 0 0.125 0 0 0 1 (null)
请问这是怎么一回事啊，我该怎么解决呢？ |
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一志愿东华大学化学070300，求调剂
+7
