Sophie

Sophie

distrib > Fedora > 18 > i386 > by-pkgid > 9fa01ead33f6cb147c452ccad90c9326 > files > 102

wannier90-2.0.0-1.fc18.i686.rpm

&control
    calculation = 'nscf'
    prefix = 'cnt'
    outdir = './'
    pseudo_dir = '../../../pseudo/'
    wf_collect = .true.
/
&system
    ibrav= 8
    celldm(1) = 26.2945
    celldm(2) = 0.9861986347
    celldm(3) = 0.3061590827 
    nat  = 20
    ntyp = 1
    nbnd = 100
    ecutwfc = 60
    occupations = smearing 
    degauss = 0.02
    nosym = .true.
/
&electrons
    mixing_beta = 0.2
    conv_thr =  1.0d-9
/
ATOMIC_SPECIES
 C   12.00   C.pz-vbc.UPF
ATOMIC_POSITIONS {angstrom}
C     1.58342228     1.15042363     0.00000000
C     0.60481349     1.86142453     2.13000000
C    -0.60481349     1.86142453     0.00000000
C    -1.58342228     1.15042363     2.13000000
C    -1.95721758     0.00000000     0.00000000
C    -1.58342228    -1.15042363     2.13000000
C    -0.60481349    -1.86142453     0.00000000
C     0.60481349    -1.86142453     2.13000000
C     1.58342228    -1.15042363     0.00000000
C     1.95721758    -0.00000000     2.13000000
C     1.58342228    -1.15042363     1.42000000
C     1.95721758     0.00000000     3.55000000
C     1.58342228     1.15042363     1.42000000
C     0.60481349     1.86142453     3.55000000
C    -0.60481349     1.86142453     1.42000000
C    -1.58342228     1.15042363     3.55000000
C    -1.95721758     0.00000000     1.42000000
C    -1.58342228    -1.15042363     3.55000000
C    -0.60481349    -1.86142453     1.42000000
C     0.60481349    -1.86142453     3.55000000
K_POINTS crystal
10
  0.00000000  0.00000000  0.00000000  1.000000e-01 
  0.00000000  0.00000000  0.10000000  1.000000e-01 
  0.00000000  0.00000000  0.20000000  1.000000e-01 
  0.00000000  0.00000000  0.30000000  1.000000e-01 
  0.00000000  0.00000000  0.40000000  1.000000e-01 
  0.00000000  0.00000000  0.50000000  1.000000e-01 
  0.00000000  0.00000000  0.60000000  1.000000e-01 
  0.00000000  0.00000000  0.70000000  1.000000e-01 
  0.00000000  0.00000000  0.80000000  1.000000e-01 
  0.00000000  0.00000000  0.90000000  1.000000e-01