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Added efill option

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Alex Selimov 2020-05-20 15:09:12 -04:00
parent 8693d7aaa9
commit 5dda0e3b81
2 changed files with 11 additions and 15 deletions
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README.md
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@ -45,16 +45,6 @@ Default orientation is `[100] [010] [001]`. If this keyword is present then the
*Example:* `orient [-112] [110] [-11-1]`
**Basis**
```
basis num atom_name x y z
```
Default basis has `atom_name = name` with position (0,0,0). If used then the `atom_name x y z` must be include `num` times.
*Example:* `basis 2 Mg 0 0 0 Mg 0.5 0.288675 0.81647`
**Duplicate**
```
@ -92,6 +82,13 @@ basis basisnum bname bx by bz
```
This function allows you to define a custom basis. `bname bx by bz` must be repeated `basisnum` times.
**efill**
```
efill
```
This command will rerun the creation algorithm with multiple times starting with an esize of `esize` and decreasing it by half on every iteration in an effort to maximize the reduction of degrees of freedom in the system.
### Mode Convert
```