Identification of diamond structure

OVITO
1

Ovito 3.10+ does not seem to recognize the diamond structure correctly. The CFG file below shows one unit cell of wurtzite GaN. However, the atoms are not plotted orange but gray. It works fine in version 3.8.5.
Roman

Number of particles = 4
A = 1 Angstrom (basic length-scale)
H0(1,1) = 3 A
H0(1,2) = 0 A
H0(1,3) = 0 A
H0(2,1) = -1.5 A
H0(2,2) = 2.59808 A
H0(2,3) = 0 A
H0(3,1) = 0 A
H0(3,2) = 0 A
H0(3,3) = 5 A
.NO_VELOCITY.
entry_count = 3
1.000000
Ga
0.333333 0.666667 0
1.000000
Ga
0.666667 0.333333 0.5
1.000000
N
0.333333 0.666667 0.377
1.000000
N
0.666667 0.333333 0.877

2

Hi @Roman,

I was curious to test since I work on similar systems and didn’t update already.

I can confirm I reproduce this between ovito 3.9.2 (which works) and 3.11.0 (which doesn’t) on systems containing Wurzite and Zinc blende. None is detected in the new version.

3

Thank you for your report. The “Identify Diamond Structure” modifier is indeed broken in OVITO 3.11.0. We’re working on a fix for the next patch release.

As a workaround, you can use the “Polyhedral Template Matching” modifier, which identifies the provided structure as “hexagonal diamond.”