Sophie

Sophie

distrib > Fedora > 18 > i386 > by-pkgid > 9fa01ead33f6cb147c452ccad90c9326 > files > 50

wannier90-2.0.0-1.fc18.i686.rpm

&control
    calculation  = 'scf'
    restart_mode = 'from_scratch'
    pseudo_dir   = '../../pseudo/'
    outdir       = './'
    prefix       = 'sil'
 /
&system
    ibrav     = 1
    celldm(1) = 12
    nat       = 5
    ntyp      = 2
    ecutwfc   = 40.0
 /
&electrons
    startingwfc     = 'random'
    diagonalization = 'cg'
    conv_thr        = 1.0e-10
    mixing_beta     = 0.2
 /
ATOMIC_SPECIES
Si 55  Si.pz-vbc.UPF
H  1   H.pz-vbc.UPF
ATOMIC_POSITIONS angstrom 
   Si      0.000000000    0.000000000    0.000000000    
    H      1.056551000    1.056551000    1.056551000    
    H      1.056551000   -1.056551000   -1.056551000    
    H     -1.056551000    1.056551000   -1.056551000    
    H     -1.056551000   -1.056551000    1.056551000    
K_POINTS {gamma}