Test Page Jus 2
Element: crystal
Defines the unit cell of the crystal via the three basis vectors and, optionally, via the attributes scale and stretch. Find an example here.
| contains: | basevect (3 times) |
| XPath: | /input/structure/crystal |
This element allows for specification of the following attributes:
Attribute: scale
Scales all the lattice vectors. This attribute is useful for varying the volume.
| Type: | fortrandouble |
| Default: | "1.0d0" |
| Use: | optional |
| Unit: | 1 |
| XPath: | /input/structure/crystal/@scale |
Attribute: stretch
Scales each lattice vector separately. "1.0 1.0 1.0" means no scaling.
| Type: | vect3d |
| Default: | "1.0d0 1.0d0 1.0d0 " |
| Use: | optional |
| XPath: | /input/structure/crystal/@stretch |
Element: basevect
Each basevect defines one basis vector.
| Type: | vect3d |
| Unit: | Bohr |
| XPath: | /input/structure/crystal/basevect |
