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CONTROL
34 lines (34 loc) · 1005 Bytes
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CONTROL
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&allocations
nelements=2,
natoms=2,
ngrid(:)=12 12 12
&end
&crystal
lfactor=0.5715017844,
lattvec(:,1)=0.0 0.5 0.5,
lattvec(:,2)=0.5 0.0 0.5,
lattvec(:,3)=0.5 0.5 0.0,
elements="Ga" "As"
types=1 2,
positions(:,1)=0.00 0.00 0.00,
positions(:,2)=0.25 0.25 0.25
epsilon(:,1)=16.1676793 0.00000000 0.00000000,
epsilon(:,2)=0.00000000 16.1676793 0.00000000,
epsilon(:,3)=0.00000000 0.00000000 16.1676793,
born(:,1,1)=2.1587779 0.0000000 0.0000000
born(:,2,1)=0.0000000 2.1587779 0.0000000,
born(:,3,1)=0.0000000 0.0000000 2.1587779,
born(:,1,2)=-2.1587779 0.0000000 0.0000000,
born(:,2,2)= 0.0000000 -2.1587779 0.0000000,
born(:,3,2)= 0.0000000 0.0000000 -2.1587779,
scell(:)=5 5 5
&end
¶meters
T=300
scalebroad=1.0
&end
&flags
espresso=.true.
nonanalytic=.true.
isotopes=.true.
&end