34 lines
944 B
Bash
34 lines
944 B
Bash
#!/bin/bash
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echo 'scale=20;pi=3.14159265358979323846;' > bc_env
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export BC_ENV_ARGS="bc_env"
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# We put those into bc, which does not understant exponential notation
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SEPARATION_nm=576
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# Particle positions within unit cell
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export P1X_nm=0
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export P1Y_nm=$(bc <<< ${SEPARATION_nm}/2)
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export P2X_nm=0
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export P2Y_nm=-$P1Y_nm
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# Lattice vectors
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export A1X_nm=$(bc <<< ${SEPARATION_nm}'*sqrt(3)')
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export A1Y_nm=0
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export A2X_nm=$(bc <<< ${SEPARATION_nm}'*sqrt(3)/2')
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export A2Y_nm=$(bc <<< ${SEPARATION_nm}'*3/2')
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# Reciprocal lattice vectors
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export B1X_nmi=$(bc <<< '2*pi/sqrt(3)/'${SEPARATION_nm})
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export B1Y_nmi=$(bc <<< '-2*pi/3/'${SEPARATION_nm})
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export B2X_nmi=0
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export B2Y_nmi=$(bc <<< '4*pi/3/'${SEPARATION_nm})
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# a K-point coordinates
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export KPOINTX_nmi=$(bc <<< '4*pi/3/sqrt(3)'/${SEPARATION_nm})
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export KPOINTY_nmi=$(bc <<< '4*pi/3/sqrt(3)'/${SEPARATION_nm})
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export RADIUS_nm=50
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export HEIGHT_nm=50
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export METAL=Au
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export BG_REFINDEX=1.52
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