Sophie

Sophie

distrib > Fedora > 18 > i386 > by-pkgid > 9fa01ead33f6cb147c452ccad90c9326 > files > 82

wannier90-2.0.0-1.fc18.i686.rpm

 &control
    calculation = 'scf'
    restart_mode = 'from_scratch'
    title = 'cnt'
    verbosity = 'high'
    outdir='./'
    pseudo_dir = '../../pseudo/'
    prefix='cnt'
    tstress =.f.
    tprnfor =.t.
 /
 &system
    ibrav=6
    a=16.0
    b=16.0
    c=2.4628  
    cosab=0.0
    cosac=0.0
    cosbc=0.0
    nat  = 20
    ntyp = 1
    ecutwfc = 30
    ecutrho = 240
    occupations = 'smearing'
    degauss = 0.03
    smearing = 'cold'
    nspin = 1
 /
 &electrons
    mixing_beta = 0.4
    conv_thr =  1.0d-10
 /
ATOMIC_SPECIES
 C    1   C.pbe-rrkjus.UPF 
ATOMIC_POSITIONS {angstrom}
C      3.378034423     -0.712837316     -0.615700000
C      3.378034423      0.712837316     -0.615700000
C      1.717153078      2.957521008     -0.615700000
C      0.359290473      3.390555052     -0.615700000
C     -2.303060204      2.540325691     -0.615700000
C     -3.151822438      1.395018907     -0.615700000
C     -3.151822438     -1.395018907     -0.615700000
C     -2.303060204     -2.540325691     -0.615700000
C      0.359290473     -3.390555052     -0.615700000
C      1.717153078     -2.957521008     -0.615700000
C      3.151822438     -1.395018907      0.615700000
C      3.151822438      1.395018907      0.615700000
C      2.303060204      2.540325691      0.615700000
C     -0.359290473      3.390555052      0.615700000
C     -1.717153078      2.957521008      0.615700000
C     -3.378034423      0.712837316      0.615700000
C     -3.378034423     -0.712837316      0.615700000
C     -1.717153078     -2.957521008      0.615700000
C     -0.359290473     -3.390555052      0.615700000
C      2.303060204     -2.540325691      0.615700000
K_POINTS {automatic}
1 1 5 0 0 0