Sophie

Sophie

distrib > Fedora > 18 > i386 > by-pkgid > 9fa01ead33f6cb147c452ccad90c9326 > files > 93

wannier90-2.0.0-1.fc18.i686.rpm

&control 
    calculation = 'scf' 
    restart_mode = 'from_scratch' 
    prefix = 'Na_chain' 
    outdir = './' 
    pseudo_dir = '../../../pseudo/' 
    wf_collect = .true.
/ 
&system 
    ibrav= 8 
    a = 9.75 
    b = 10 
    c = 10 
    nat  = 3
    ntyp = 1 
    ecutwfc = 30 
    occupations = 'smearing' 
    smearing = 'cold' 
    degauss = 0.007 
/ 
&electrons 
    mixing_beta = 0.2 
    conv_thr =  1.0d-10 
    diagonalization = 'cg' 
    startingwfc = 'random' 
/ 
ATOMIC_SPECIES 
 Na  22.9877  Na.pz-n-vbc.UPF 
ATOMIC_POSITIONS {crystal} 
 Na   0.166666667  0.5  0.5
 Na   0.500000000  0.5  0.5
 Na   0.833333333  0.5  0.5 
K_POINTS crystal
4
  0.00000000  0.00000000  0.00000000  2.500000e-01 
  0.25000000  0.00000000  0.00000000  2.500000e-01 
  0.50000000  0.00000000  0.00000000  2.500000e-01 
  0.75000000  0.00000000  0.00000000  2.500000e-01