----- Forwarded Message ---- From: Nicholas Muthaka <[email protected]> To: pw_forum at pwscf.org Sent: Wed, March 31, 2010 1:19:58 PM Subject: magnesium diboride &control prefix='MgB2', pseudo_dir='./' outdir = './', / &system ibrav= 4,celldm(1) =5.83, celldm(3) =1.14, nat= 3, ntyp= 2, ecutwfc = 80.0,ecutrho=800,nspin=2,starting_magnetization(1)= 0.7,starting_magnetization(2)= 0.7, occupations='smearing', smearing='marzari-vanderbilt', degauss=0.010000 / &electrons diagonalization='david' mixing_mode='plain' mixing_beta=0.7 conv_thr=1.0d-8 electron_maxstep=200 / ATOMIC_SPECIES Mg 24.30 Mg.pz-bhs.UPF B 10.81 B.pz-bhs.UPF ATOMIC_POSITIONS (crystal) Mg 0.00 0.00 0.00 B 0.33 0.67 0.50 B 0.67 0.33 0.50 K_POINTS {automatic} 10 10 10 1 1 1 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100331/3f31a642/attachment.htm
