Sophie

Sophie

distrib > Fedora > 18 > i386 > by-pkgid > 9fa01ead33f6cb147c452ccad90c9326 > files > 65

wannier90-2.0.0-1.fc18.i686.rpm

 &control
    calculation='nscf'
    pseudo_dir = '../../pseudo/',
    outdir='./'
    prefix='gh'
 /
 &system
                       ibrav = 0,
                   celldm(1) = 1.8897261249935,
                         nat = 4,
                        ntyp = 1,
    ecutwfc =40.0,nbnd=20,nosym=.true.,
    occupations='smearing', smearing='cold', degauss=0.02
 /
 &electrons
    startingwfc='random'
    diagonalization='cg'
    conv_thr = 1.0e-8
    mixing_beta = 0.2
 /
CELL_PARAMETERS cubic
    2.1304215583   -1.2299994602    0.0000000000
    0.0000000000    2.4599989204    0.0000000000
    0.0000000000    0.0000000000    6.8000000000
ATOMIC_SPECIES
C  12   C.pz-vbc.UPF 
ATOMIC_POSITIONS crystal
     C    0.0000000000    0.0000000000    0.2500000000
     C    0.0000000000    0.0000000000    0.7500000000
     C    0.3333333333    0.6666666667    0.2500000000
     C   -0.3333333333   -0.6666666667    0.7500000000
K_POINTS crystal
64
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  0.00000000  0.00000000  0.50000000  1.562500e-02 
  0.00000000  0.00000000  0.75000000  1.562500e-02 
  0.00000000  0.25000000  0.00000000  1.562500e-02 
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