[Pw_forum] Fw: magnesium diboride

[Nicholas Muthaka]

----- Forwarded Message ----
From: Nicholas Muthaka <nicomwas at yahoo.com>
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


      
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