# Example: Phase Transition Due To External Nonuniform Stress¶

Download Diamond_from_pressure.run

#!/bin/sh

# Starting from hexagonal graphite we optimize the crystal
# under the influence of a non-uniform stress tensor.
# The system will undergo a phase transition to a diamond structure
AMS_JOBNAME=Graphite2Diamond $ADFBIN/ams << eor Task GeometryOptimization EngineAddons ExternalStress StressTensorVoigt 0 0 0.01 0 -0.0003 0 End End System Atoms C 0.0000 0.0000 1.6507 C 0.0000 0.0000 -1.6507 C 0.0000 -1.4225 1.6507 C 0.0000 1.4225 -1.6507 End Lattice 1.2319 -2.1338 0.0000 1.2319 2.1338 0.0000 0.0000 0.0000 6.6029 End End GeometryOptimization Method FIRE MaxIterations 300 OptimizeLattice Yes Convergence Energy 1.0e-6 Gradients 1.0e-5 Step 1.0e-4 End End UseSymmetry No Engine DFTB ResourcesDir DFTB.org/3ob-3-1 DispersionCorrection D3-BJ KSpace Quality Basic End EndEngine eor # The diamond structure is still compressed under the influence of the external stress. # We now disable this term and relax the unit cell with the same DFTB model AMS_JOBNAME=DiamondRelaxation$ADFBIN/ams << eor

File Graphite2Diamond.results/ams.rkf
End
GeometryOptimization
Method FIRE
MaxIterations 300
OptimizeLattice Yes
Convergence
Energy 1.0e-6