examples/hexagonal/modes/00_params.sh

   1 #!/bin/bash
   2 echo 'scale=20;pi=3.14159265358979323846;' > bc_env
   3 export BC_ENV_ARGS="bc_env"
   4
   5 # We put those into bc, which does not understant exponential notation
   6 SEPARATION_nm=576
   7
   8 # Particle positions within unit cell
   9 export P1X_nm=0
  10 export P1Y_nm=$(bc <<< ${SEPARATION_nm}/2)
  11 export P2X_nm=0
  12 export P2Y_nm=-$P1Y_nm
  13
  14 # Lattice vectors
  15 export A1X_nm=$(bc <<< ${SEPARATION_nm}'*sqrt(3)')
  16 export A1Y_nm=0
  17 export A2X_nm=$(bc <<< ${SEPARATION_nm}'*sqrt(3)/2')
  18 export A2Y_nm=$(bc <<< ${SEPARATION_nm}'*3/2')
  19
  20 # Reciprocal lattice vectors
  21 export B1X_nmi=$(bc <<< '2*pi/sqrt(3)/'${SEPARATION_nm})
  22 export B1Y_nmi=$(bc <<< '-2*pi/3/'${SEPARATION_nm})
  23 export B2X_nmi=0
  24 export B2Y_nmi=$(bc <<< '4*pi/3/'${SEPARATION_nm})
  25
  26 # a K-point coordinates
  27 export KPOINTX_nmi=$(bc <<< '4*pi/3/sqrt(3)'/${SEPARATION_nm})
  28 export KPOINTY_nmi=0.0 #$(bc <<< '4*pi/3/sqrt(3)'/${SEPARATION_nm})
  29
  30 export RADIUS_nm=50
  31 export HEIGHT_nm=50
  32 export METAL=Au
  33 export BG_REFINDEX=1.52