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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