<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"><div><br></div><div style="font-family: times new roman,new york,times,serif; font-size: 12pt;"><br><div style="font-family: times new roman,new york,times,serif; font-size: 12pt;"><font face="Tahoma" size="2">----- Forwarded Message ----<br><b><span style="font-weight: bold;">From:</span></b> Nicholas Muthaka <nicomwas@yahoo.com><br><b><span style="font-weight: bold;">To:</span></b> pw_forum@pwscf.org<br><b><span style="font-weight: bold;">Sent:</span></b> Wed, March 31, 2010 1:19:58 PM<br><b><span style="font-weight: bold;">Subject:</span></b> magnesium diboride<br></font><br>
<div style="font-family: times new roman,new york,times,serif; font-size: 12pt;"> &control<br> prefix='MgB2',<br> pseudo_dir='./'<br> outdir = './',<br> /<br> &system<br> ibrav= 4,celldm(1) =5.83, celldm(3) =1.14, nat= 3, ntyp= 2,<br> ecutwfc = 80.0,ecutrho=800,nspin=2,starting_magnetization(1)= 0.7,starting_magnetization(2)= 0.7,<br> occupations='smearing', smearing='marzari-vanderbilt', degauss=0.010000<br> /<br> &electrons<br> diagonalization='david'<br> mixing_mode='plain'<br> mixing_beta=0.7<br> conv_thr=1.0d-8<br> electron_maxstep=200<br>/<br>ATOMIC_SPECIES<br> Mg 24.30 Mg.pz-bhs.UPF<br> B 10.81 B.pz-bhs.UPF<br>ATOMIC_POSITIONS (crystal)<br> Mg 0.00 0.00 0.00<br> B 0.33 0.67 0.50<br> B 0.67
0.33 0.50<br>K_POINTS {automatic}<br> 10 10 10 1 1 1<br><br></div><br>
</div></div>
</div><br>
</body></html>