#!/bin/sh
# first run: optimize coordinates with a fixed unit cell
AMS_JOBNAME=fixed $AMSBIN/ams << eor
Task GeometryOptimization
GeometryOptimization
Convergence Gradients=0.0001
End
System
Atoms [Bohr]
C -1.20630475 0.00000000 0.80181600
C 1.20630475 0.00000000 -0.80181600
H -1.20630475 1.68180819 1.99106085
H -1.20630475 -1.68180819 1.99106085
H 1.20630475 1.68180819 -1.99106085
H 1.20630475 -1.68180819 -1.99106085
End
Lattice [Bohr]
5.7 0 0
End
End
Engine DFTB
ResourcesDir Dresden
Model DFTB0
KSpace
Type Symmetric
Symmetric KInteg=5
End
Technical AnalyticalStressTensor=False # Not yet supported with symmetric k-space grid ...
EndEngine
eor
# second run: also optimize lattice vectors
AMS_JOBNAME=lattice $AMSBIN/ams << eor
Task GeometryOptimization
GeometryOptimization
Convergence Gradients=0.0001
OptimizeLattice yes
End
System
Atoms [Bohr]
C -1.20630475 0.00000000 0.80181600
C 1.20630475 0.00000000 -0.80181600
H -1.20630475 1.68180819 1.99106085
H -1.20630475 -1.68180819 1.99106085
H 1.20630475 1.68180819 -1.99106085
H 1.20630475 -1.68180819 -1.99106085
End
Lattice [Bohr]
5.7 0 0
End
End
Engine DFTB
ResourcesDir Dresden
Model DFTB0
KSpace
Type Symmetric
Symmetric KInteg=5
End
Technical AnalyticalStressTensor=False # Not yet supported with symmetric k-space grid ...
EndEngine
eor