[QE-users] Add molecules in the metal slab

[TUBAI CHOWDHURY]

Dear members,

I wish to add water and organic molecules in the metal slabs to calculate
adsorption energy.
Can you please suggest how to append the molecules at surface of slab (2.2
Angstrom far from slab). input file is below


&ELECTRONS
    conv_thr         =  1.00000e-06
    electron_maxstep = 400
    mixing_beta      =  3.00000e-01
    startingpot      = "atomic"
    startingwfc      = "from_atomic"
/
&IONS
    ion_dynamics = "bfgs"
/

&CELL
    cell_dynamics  = "bfgs"
    press_conv_thr =  5.00000e-01
/
K_POINTS {automatic}
 9 9 1 0 0 0

ATOMIC_SPECIES
Zn     65.39000  Zn.pbe-dn-rrkjus_psl.1.0.0.UPF

ATOMIC_POSITIONS {angstrom}
Zn      1.307180   0.754701  29.746322
Zn      3.921540   0.754701  29.746322
Zn      0.000000   3.018803  29.746322
Zn      2.614360   3.018803  29.746322
Zn     -0.000000   1.509401  27.309742
Zn      2.614360   1.509401  27.309742
Zn     -1.307180   3.773503  27.309742
Zn      1.307180   3.773503  27.309742
Zn      1.307180   0.754701  24.873161  1 1 0
Zn      3.921540   0.754701  24.873161  1 1 0
Zn      0.000000   3.018803  24.873161  1 1 0
Zn      2.614360   3.018803  24.873161  1 1 0
Zn     -0.000000   1.509401  22.436581  1 1 0
Zn      2.614360   1.509401  22.436581  1 1 0
Zn     -1.307180   3.773503  22.436581  1 1 0
Zn      1.307180   3.773503  22.436581  1 1 0
Zn      1.307180   0.754701  20.000000  1 1 0
Zn      3.921540   0.754701  20.000000  1 1 0
Zn      0.000000   3.018803  20.000000  1 1 0
Zn      2.614360   3.018803  20.000000  1 1 0

Thanks and regards
Tubai Chowdhury
PhD Student
CSIR NCL Pune, India
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