Sophie

Sophie

distrib > Fedora > 18 > i386 > by-pkgid > 9fa01ead33f6cb147c452ccad90c9326 > files > 107

wannier90-2.0.0-1.fc18.i686.rpm

Silicon
 &control
    calculation        =  'nscf'
    prefix             =  'si'
    pseudo_dir         =  '../../pseudo/'
    outdir             =  './'
    iprint             =   2
    verbosity          =  'high'
/
 &system
    ibrav              =    2
    celldm(1)          =   10.2
    nat                =    2
    ntyp               =    1
    ecutwfc            =   25.0
    nbnd               =   12
/
 &electrons
    conv_thr           =   1.0d-12
    diagonalization    =  'cg'
    diago_full_acc     =  .true.
/
ATOMIC_SPECIES
 Si 28 Si.pbe-n-van.UPF
ATOMIC_POSITIONS {crystal}
Si  -0.25    0.75   -0.25
Si   0.00    0.00    0.00
K_POINTS {crystal}
64
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