[Pw_forum] slab

[fereydoon khazali]

Dear All
Is this input file correct for 5-layer slab of Ag(001)? vacuum thickness about 8.18 ang. & surface geometry is (2*2)
 
&CONTROL
calculation = "scf",
title = 'Ag-slab (001) oxygen adsorbed ' 
pseudo_dir = "/home/f/espresso-4.0/pseudo",
outdir = "/home/f/tmp",
/
&SYSTEM
ibrav = 6,
celldm(1) = 15.458,
celldm(3) = 3.956,
nat = 48,
ntyp = 2,
ecutwfc = 27.D0,
ecutrho = 216.,
occupations = "smearing",
smearing = "gaussian",
degauss = 0.03D0,
/
&ELECTRONS
conv_thr = 1.D-7,
mixing_beta = 0.3D0,
/
&IONS
ion_dynamics = "damp",
pot_extrapolation = "second_order",
wfc_extrapolation = "second_order",
/
ATOMIC_SPECIES
Ag 1.D0 Al_pbe-d-rrkusj.UPF
O 1.0 O.pbe-rrkjus.PUF
ATOMIC_POSITIONS {bohr}
Ag  0.0000      0.00000       30.5759
Ag  7.7290      0.00000       30.5759
Ag  0.0000      7.72900       30.5759
Ag  3.8645      3.86450       30.5759
Ag  3.8645     11.5935        30.5759
Ag  7.7290      7.72900       30.5759
Ag  11.5935    3.8645         30.5759
Ag  11.5935   11.5935        30.5759 
Ag  0.0000     3.8645         34.4404
Ag  0.0000    11.5935        34.4404
Ag  3.8645    0.0000          34.4404
Ag  11.5935   0.0000         34.4404
Ag  7.729     3.8645          34.4404
Ag  7.729    11.5935         34.4404
Ag  3.8645    7.7290         34.4404
Ag  11.5935   7.7290        34.4404
Ag  0.0000    0.000           38.3049
Ag  7.7290    0.000           38.3049
Ag  0.0000    7.729           38.3049
Ag  3.8645    3.8645         38.3049
Ag  3.8645   11.5935        38.3049
Ag  7.7290     7.7290        38.3049
Ag  11.5935    3.8645       38.3049
Ag  11.5935   11.5935      38.3049
Ag  0.00000    3.864500     26.7114 
Ag  0.00000   11.59350      26.7114
Ag  3.86450   0.0000000    26.7114
Ag  11.5935   0.0               26.7114
Ag  7.729      3.8645          26.7114
Ag  7.729     11.5935         26.7114
Ag  3.8645    7.729            26.7114
Ag  11.5935   7.729           26.7114
Ag  0.0000    0.00000            22.8469
Ag  7.7290    0.00000            22.8469
Ag  0.0000    7.72900            22.8469
Ag  3.8645    3.86450            22.8469
Ag  3.8645    11.5935            22.8469
Ag  7.7290     7.72900           22.8469
Ag  11.5935    3.8645            22.8469
Ag  11.5935   11.5935           22.8469
O   3.8645    3.86450            40.3049
O   3.8645    11.5935            40.3049
O   11.5935    3.8645            40.3049
O   11.5935   11.5935           40.3049 
O   3.8645      3.86450          20.8469
O   3.8645      11.5935          20.8469
O   11.5935     3.8645           20.8469
O   11.5935    11.5935          20.8469 
K_POINTS automatic
4 4 1 
 
 
 
thanks 
fereydoon Kh.
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 


      
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