<table cellspacing="0" cellpadding="0" border="0" ><tr><td valign="top" style="font: inherit;"><DIV>Dear All</DIV>
<DIV>Is this input file correct for 5-layer slab of Ag(001)? vacuum thickness about 8.18 ang. & surface geometry is (2*2)</DIV>
<DIV> </DIV><FONT size=2>
<DIV>&CONTROL</DIV>
<DIV>calculation = "scf",</DIV>
<DIV>title = 'Ag-slab (001) oxygen adsorbed ' </DIV>
<DIV>pseudo_dir = "/home/f/espresso-4.0/pseudo",</DIV>
<DIV>outdir = "/home/f/tmp",</DIV>
<DIV>/</DIV>
<DIV>&SYSTEM</DIV>
<DIV>ibrav = 6,</DIV>
<DIV>celldm(1) = 15.458,</DIV>
<DIV>celldm(3) = 3.956,</DIV>
<DIV>nat = 48,</DIV>
<DIV>ntyp = 2,</DIV>
<DIV>ecutwfc = 27.D0,</DIV>
<DIV>ecutrho = 216.,</DIV>
<DIV>occupations = "smearing",</DIV>
<DIV>smearing = "gaussian",</DIV>
<DIV>degauss = 0.03D0,</DIV>
<DIV>/</DIV>
<DIV>&ELECTRONS</DIV>
<DIV>conv_thr = 1.D-7,</DIV>
<DIV>mixing_beta = 0.3D0,</DIV>
<DIV>/</DIV>
<DIV>&IONS</DIV>
<DIV>ion_dynamics = "damp",</DIV>
<DIV>pot_extrapolation = "second_order",</DIV>
<DIV>wfc_extrapolation = "second_order",</DIV>
<DIV>/</DIV>
<DIV>ATOMIC_SPECIES</DIV>
<DIV>Ag 1.D0 Al_pbe-d-rrkusj.UPF</DIV>
<DIV>O 1.0 O.pbe-rrkjus.PUF</DIV>
<DIV>ATOMIC_POSITIONS {bohr}</DIV>
<DIV>Ag 0.0000 0.00000 30.5759</DIV>
<DIV>Ag 7.7290 0.00000 30.5759</DIV>
<DIV>Ag 0.0000 7.72900 30.5759</DIV>
<DIV>Ag 3.8645 3.86450 30.5759</DIV>
<DIV>Ag 3.8645 11.5935 30.5759</DIV>
<DIV>Ag 7.7290 7.72900 30.5759</DIV>
<DIV>Ag 11.5935 3.8645 30.5759</DIV>
<DIV>Ag 11.5935 11.5935 30.5759 </DIV>
<DIV>Ag 0.0000 3.8645 34.4404</DIV>
<DIV>Ag 0.0000 11.5935 34.4404</DIV>
<DIV>Ag 3.8645 0.0000 34.4404</DIV>
<DIV>Ag 11.5935 0.0000 34.4404</DIV>
<DIV>Ag 7.729 3.8645 34.4404</DIV>
<DIV>Ag 7.729 11.5935 34.4404</DIV>
<DIV>Ag 3.8645 7.7290 34.4404</DIV>
<DIV>Ag 11.5935 7.7290 34.4404</DIV>
<DIV>Ag 0.0000 0.000 38.3049</DIV>
<DIV>Ag 7.7290 0.000 38.3049</DIV>
<DIV>Ag 0.0000 7.729 38.3049</DIV>
<DIV>Ag 3.8645 3.8645 38.3049</DIV>
<DIV>Ag 3.8645 11.5935 38.3049</DIV>
<DIV>Ag 7.7290 7.7290 38.3049</DIV>
<DIV>Ag 11.5935 3.8645 38.3049</DIV>
<DIV>Ag 11.5935 11.5935 38.3049</DIV>
<DIV>Ag 0.00000 3.864500 26.7114 </DIV>
<DIV>Ag 0.00000 11.59350 26.7114</DIV>
<DIV>Ag 3.86450 0.0000000 26.7114</DIV>
<DIV>Ag 11.5935 0.0 26.7114</DIV>
<DIV>Ag 7.729 3.8645 26.7114</DIV>
<DIV>Ag 7.729 11.5935 26.7114</DIV>
<DIV>Ag 3.8645 7.729 26.7114</DIV>
<DIV>Ag 11.5935 7.729 26.7114</DIV>
<DIV>Ag 0.0000 0.00000 22.8469</DIV>
<DIV>Ag 7.7290 0.00000 22.8469</DIV>
<DIV>Ag 0.0000 7.72900 22.8469</DIV>
<DIV>Ag 3.8645 3.86450 22.8469</DIV>
<DIV>Ag 3.8645 11.5935 22.8469</DIV>
<DIV>Ag 7.7290 7.72900 22.8469</DIV>
<DIV>Ag 11.5935 3.8645 22.8469</DIV>
<DIV>Ag 11.5935 11.5935 22.8469</DIV>
<DIV>O 3.8645 3.86450 40.3049</DIV>
<DIV>O 3.8645 11.5935 40.3049</DIV>
<DIV>O 11.5935 3.8645 40.3049</DIV>
<DIV>O 11.5935 11.5935 40.3049 </DIV>
<DIV>O 3.8645 3.86450 20.8469</DIV>
<DIV>O 3.8645 11.5935 20.8469</DIV>
<DIV>O 11.5935 3.8645 20.8469</DIV>
<DIV>O 11.5935 11.5935 20.8469 </DIV>
<DIV>K_POINTS automatic</DIV>
<DIV>4 4 1 </DIV>
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<DIV>thanks </DIV>
<DIV>fereydoon Kh.</DIV></FONT>
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