#! /bin/sh
# An effective mass calculation is about the curvature of band at the top of the
# valence band and the bottom of the conduction band. This is obtained by
# numerical differentiation.
# It can be done for systems with 1D, 2D, or 3D translational symmetry.
# The easiest way to use this feature is to specify an empty EffectiveMass key
# block (so leave out the NumAbove, NumBelow, and UniqueKPoints).
# == Example 1D ==
echo "example 1D"
AMS_JOBNAME=EffectiveMass1D $AMSBIN/ams <<eor
Task SinglePoint
System
Atoms
Al 0.0 0.0 0.0
END
Lattice
2.12440502 0.0 0.0
End
End
Engine Band
TITLE 1D Al Chain
EffectiveMass
Enabled True
KPointCoord -0.783
StepSize 0.001
NumAbove 4
NumBelow 2
End
Basis
Type DZ
Core Large
End
EndEngine
eor
# == Example 2D ==
echo "example 2D"
AMS_JOBNAME=EffectiveMass2D $AMSBIN/ams <<eor
Task SinglePoint
System
Atoms
Mo -1.626960686 0.313108730 0.000000000
S 0.000000000 1.252434919 1.547040825
S 0.000000000 1.252434919 -1.547040825
End
Lattice
1.626960686 -2.817978569 0.000000000
1.626960686 2.817978569 0.000000000
End
End
Engine Band
TITLE MoS2Slab
EffectiveMass
Enabled True
End
Basis
Type DZ
Core Large
End
EndEngine
eor
# == Example 3D ==
echo "example 3D"
AMS_JOBNAME=EffectiveMass3D $AMSBIN/ams <<eor
Task SinglePoint
System
Atoms
Zn 1.625 0.9381941876 0.0
Zn 1.625 -0.9381941878 2.615
O 1.625 0.9381941876 1.96125
O 1.625 -0.9381941878 4.57625
END
Lattice
1.625 -2.814582562 0.000000
1.625 2.814582562 0.000000
0.000000 0.000000 5.23
End
End
Engine Band
TITLE ZnO
NumericalQuality Basic
KSpace
Quality Normal
End
tails bas=1e-8
EffectiveMass
Enabled True
NumAbove 1
NumBelow 1
End
Basis
Type DZ
Core Large
End
EndEngine
eor