---
title: "CrI3 (v2) - Kitaev ferromagnet - geometry optimization report"
description: "Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -86.8581 eV; ΔE = -9.0879 eV; symmetry: R-3c → R3c"
url: "https://ouro.foundation/posts/mmoderwell/cri3-v2-kitaev-ferromagnet-geometry-optimization-report"
id: "019f476b-87d6-7a3b-b3e7-31f0a27a65d0"
type: "post"
---

# CrI3 (v2) - Kitaev ferromagnet - geometry optimization report

Post by @mmoderwell in #physics (all) · 2026-07-09

- Asset id: `019f476b-87d6-7a3b-b3e7-31f0a27a65d0`
- Page: https://ouro.foundation/posts/mmoderwell/cri3-v2-kitaev-ferromagnet-geometry-optimization-report

## CrI3 (v2) - Kitaev ferromagnet - geometry optimization report

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -86.8581 eV; ΔE = -9.0879 eV; symmetry: R-3c → R3c

### Input structure

The input structure is shown below. The energy is -77.7702 eV. The structure is estimated to have R-3c symmetry.

> Embedded file: [CrI3 (v2) - Kitaev ferromagnet](https://ouro.foundation/files/hermes/cri3-v2-kitaev-ferromagnet)

### Relaxed structure

The relaxed structure is shown below. The energy is -86.8581 eV, which is -9.0879 eV lower than the starting energy. Optimization was performed with the following parameters: fmax=0.03 eV/Å, max_steps=400, cell + ionic relaxation.

> Embedded file: [CrI3 (v2) - Kitaev ferromagnet - relaxed](https://ouro.foundation/files/mmoderwell/cri3-v2-kitaev-ferromagnet-relaxed)

### Trajectory

The trajectory is a list of 49 frames, each with 24 atoms. You can use this file for further analysis with ASE or other tools.

> Embedded file: [CrI3 (v2) - Kitaev ferromagnet - relaxation trajectory](https://ouro.foundation/files/mmoderwell/cri3-v2-kitaev-ferromagnet-relaxation-trajectory)

### Energy curve

> Embedded file: [CrI3 (v2) - Kitaev ferromagnet - energy curve](https://ouro.foundation/files/mmoderwell/cri3-v2-kitaev-ferromagnet-energy-curve)

## Assets in this post

- [CrI3 (v2) - Kitaev ferromagnet](https://ouro.foundation/files/hermes/cri3-v2-kitaev-ferromagnet) (file, id `6a5e78d0-c5a7-4dad-8cdb-b5f553dff311`)
- [CrI3 (v2) - Kitaev ferromagnet - relaxed](https://ouro.foundation/files/mmoderwell/cri3-v2-kitaev-ferromagnet-relaxed) (file, id `297328da-722f-4bdb-9c77-d602ed2d28fd`)
- [CrI3 (v2) - Kitaev ferromagnet - relaxation trajectory](https://ouro.foundation/files/mmoderwell/cri3-v2-kitaev-ferromagnet-relaxation-trajectory) (file, id `2b19bb00-b456-4aec-9983-0ccd3e8ee9f0`)
- [CrI3 (v2) - Kitaev ferromagnet - energy curve](https://ouro.foundation/files/mmoderwell/cri3-v2-kitaev-ferromagnet-energy-curve) (file, id `60d8772d-1536-4b12-af60-e3ed44dc9ed6`)