<html><head><style type="text/css"><!-- DIV {margin:0px;} --></style></head><body><div style="font-family:times new roman,new york,times,serif;font-size:12pt">Hi 2 All<br>I want the chemical potential of oxygen molecule , but the binding energy that I get is too far from experiment and theoretical results. Could anyone help me How can I improve my calculation.<br>&CONTROL<br> calculation = "relax",<br> restart_mode='from_scratch'<br> prefix = "o2",<br> pseudo_dir = "./",<br> outdir = "/p5/batch/kazempou/",<br> verbosity='high'<br>/<br>&SYSTEM<br> ibrav = 1,<br> celldm(1)=20<br> nat = 2,<br> nosym=.true.<br> ntyp = 1,<br> ecutwfc = 45.D0,<br> ecutrho =
400.D0,<br> occupations='smearing', smearing='mp', degauss=<br>0.001,nspin=2,starting_magnetization(1)= 1.0,<br><br>/<br>&ELECTRONS<br> conv_thr = 1.D-5,<br> mixing_beta = 0.7D0,<br>/<br>&IONS<br>/<br>ATOMIC_SPECIES<br>O 1.00 o.optgga1.fhi.UPF<br>ATOMIC_POSITIONS crystal<br>O 0.5 0.5 0.5 0 0 0<br>O 0.5 0.5 0.0<br>K_POINTS {Gamma}<br><br>thanks a lot<br><div> </div>Ali Kazempour<br><br><br><br><div><br>Fritz-Haber-Institut fax : ++49-30-8413 4701<br>der Max-Planck-Gesellschaft<br>Faradayweg 4-6 e-mail: kazempou@fhi-berlin.mpg.de<br>D-14 195 Berlin-Dahlem / German<div><br></div></div>
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