Sophie

Sophie

distrib > Fedora > 18 > i386 > by-pkgid > 9fa01ead33f6cb147c452ccad90c9326 > files > 45

wannier90-2.0.0-1.fc18.i686.rpm

&control
    calculation='scf'
    restart_mode='from_scratch',
    pseudo_dir = '../../pseudo/',
    outdir='./'
    prefix='cu'
 /
 &system
    ibrav = 2, celldm(1) =6.822, nat= 1, ntyp= 1,
    ecutwfc = 30.0
    occupations='smearing', smearing='cold', degauss=0.02
 /
 &electrons
    diagonalization='cg'
    conv_thr = 1.0e-9
    mixing_beta = 0.7
 /
ATOMIC_SPECIES
 Cu 63.546 Cu.pz-n-van_ak.UPF 
ATOMIC_POSITIONS
 Cu 0.0 0.0 0.0
K_POINTS (automatic)
16 16 16  0 0 0