Dear Users,
I would really appreciate some advice, please. I would like to model
6-7 layers of copper, and 2-3 layers of titanium dioxide. Since it is a
film, I also need to add vacuum to this supercell. I am starting out with
just the copper; I wrote the coordinates of the unit cell, how do I create
6-7 layers for the supercell with vacuum rather than create a crystall out
of the unit cell?
Thanks,
Sarah
&control
calculation='scf'
pseudo_dir = '../espresso/pseudo/',
outdir='./TMP/'
prefix='copper001'
/
&system
ibrav = 6, celldm(1) =7.56, celldm(3)=5.0, nat= 10, ntyp= 1,
ecutwfc = 30.0, ecutrho = 240.0
occupations='smearing', smearing='marzari-vanderbilt', degauss=0.02
/
&electrons
diagonalization='david'
conv_thr = 1.0e-7
mixing_beta = 0.7
/
ATOMIC_SPECIES
Cu 63.55 Cu.pbe-nd-rrkjus.UPF
ATOMIC_POSITIONS alat
Cu 0.0 0.0 1.0
Cu 0.5 0.5 1.0
Cu 0.5 0.0 0.5
Cu 0.0 0.5 0.5
Cu 0.0 0.0 0.0
Cu 0.5 0.5 0.0
Cu 0.5 0.0 -0.5
Cu 0.0 0.5 -0.5
Cu 0.0 0.0 -1.0
Cu 0.5 0.5 -1.0
K_POINTS (automatic)
8 8 8 1 1 0
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