# Specifying Rotations

Specify a rotation by a sequence of one or more substrings separated by commas,

```
rot1[,rot2][...]
```

Each substring **rot1**, **rot2**, … is a rotation around a particular axis and has the syntax

```
(<i>x</i>,<i>y</i>,<i>z</i>)<i>angle</i>
```

*angle* is the size of the rotation, in radians; *x*, *y*, and *z* are three real numbers specifying the rotation axis. There should be no spaces in the string.

Rotations are taken to be *passive* (vectors remain fixed and the reference frame rotates). Thus a rotation +*π*/2 around *z* maps *x* → *−y , y → +x, and z → z.*

Each of the successive elementary rotations **rot2**, … specifies a rotation about the new coordinate system. Euler angles are defined as a sequence of three rotations, the first about *z* by angle *α*, the second about the new *y* axis by angle *β*; the third about the new *z* axis by angle *γ*.

Let R1 be a rotation by −*π*/2 around *z*. R1 maps *x* → *y*, *y* → −*x*, and *z* → *z*. Call this rotated system Reference frame 1.

Consider next R2, a rotation by +*π*/2 around *y*; it maps *x* → *z* and *z* → −*x*. If it is performed after R1, it rotates around the new *y*, or the original *x*. The combined rotation then maps *x →y, y→−z, and z→−x .*

*Example:*

For the three Euler angles *α*=*π*/4, *β*=*π*/2, and *γ*=*π*/3, the **ROT** tag in an input file would read

```
ROT=(0,0,1)pi/4,(0,1,0)pi/2,(0,0,1)pi/3
```

You can use as a the following strings as shorthand:

**x:** = shorthand for **(1,0,0)**

**y:** = shorthand for **(0,1,0)**

**z:** = shorthand for **(0,0,1)**

The **mcx** utility will make the 3×3 rotation matrix for a particular rotation. In the preceding example, try `mcx -rot=z:pi/4,y:pi/2,z:pi/3`

.

Below are two instances of rotations, especially useful for cubic systems:

```
z:pi/4,y:acos(1/sqrt(3)) ← Rotates <i>z</i> → (1,1,1)
z:-pi/4,y:pi/2 ← Rotates <i>z</i>→(1,-1,0), <i>y</i>→(1,1,0), <i>x</i>→<i>z</i>.
```

#### Rotations in Space groups

Elements of a crystallographic space groups consist of a translation part **a** in addition to a rotation part R. In general a point **r** gets mapped into

**r**′ = R

**r**+

**a**

The Questaal codes have an additional syntax for space groups. Only a limited number of rotations is possible in crystallographic lattices, so the format defining the rotation part is a little different. The translation part gets appended to rotation part in one of the following forms: **:(x1,x2,x3)** or alternatively **::(p1,p2,p3)** with the double ‘**::**’. The first defines the translation in Cartesian coordinates; the second as fractional multiples of lattice vectors.

*Example*: Co is hcp with *c*/*a*=1.632993. Writing the basis as

```
SITE ATOM=A XPOS=1/3 -1/3 1/2
ATOM=A XPOS= 0 0 0
```

generators of the space group read in either of the two equivalent forms

```
i*r3z:(-1*sqrt(3)/6,-1/2,-0.8164966) r2z:(-1*sqrt(3)/6,-1/2,0.8164966) r2x
i*r3z::(1/3,-1/3,-1/2) r2z::(1/3,-1/3,1/2) r2x
```

#### Explicit rotation matrix for Euler angles

The rotation about Euler angles (*α*, *β*, *γ*) can be written

```
z:<i>α</i>,y:<i>β</i>,z:<i>γ</i>
```

This corresponds to the three elementary rotations

Here and are and ; similarly for (, ) and (, ).

The rotation matrix constructed from Euler angles is then

It is the transpose of the rotation matrix given in Wikipedia, which refers to active rotations.