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Fe12Mn2Bi2 (P6_3/mcm) - relaxation animation · Files on Ouro

1y

1y

Fe12Mn2Bi2 (P6_3/mcm) - relaxation animation

Fe12Mn2Bi2 (P6_3/mcm) - relaxation animation

Overview

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Overview

Attribution

Compress a video file

filevideo→file

6mo

Extract audio from a video file

filevideo→file

6mo

You've seen it all

Join to comment

Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -116.0608 eV; energy change = -0.4659 eV; symmetry: P6_3/mcm → P6_3/mcm

Stats

Size: 21.29 KB
Type: .mp4 file
Downloads: 0

Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -116.0608 eV; energy change = -0.4659 eV; symmetry: P6_3/mcm → P6_3/mcm

Stats

Size: 21.29 KB
Type: .mp4 file
Downloads: 0

Connections

2

Inputs

Fe12Mn2Bi2 (P6_3/mcm)
.cif
Fe12Mn2Bi2 (auto-selected space group: P6_3/mcm #193)

Referenced by

We should be relaxing cell params too
Most tutorials you find out there will show just atom position optimization. Depending on where you got your input CIF, this is likely wrong. Let's look at an example from my new crystal generation AP

ActionsTools that work with this file

Available for this file

Connections

2

Inputs

Fe12Mn2Bi2 (P6_3/mcm)
.cif
Fe12Mn2Bi2 (auto-selected space group: P6_3/mcm #193)

Referenced by

We should be relaxing cell params too
Most tutorials you find out there will show just atom position optimization. Depending on where you got your input CIF, this is likely wrong. Let's look at an example from my new crystal generation AP

ActionsTools that work with this file

Available for this file

Created by route

Relax a crystal structure with animation

Created by route

Relax a crystal structure with animation