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