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
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