Sophie

Sophie

distrib > Fedora > 18 > i386 > by-pkgid > 9fa01ead33f6cb147c452ccad90c9326 > files > 77

wannier90-2.0.0-1.fc18.i686.rpm

 &control
    calculation  = 'scf'
    restart_mode = 'from_scratch'
    prefix       = 'benz'
    pseudo_dir   = '../../pseudo/'
    outdir       = './'
 /
 &system    
    ibrav     =  1
    celldm(1) = 30
    nat       =  12
    ntyp      =  2
    ecutwfc   = 30.0
    ecutrho   = 240.0
    occupations = 'fixed' 
 /
 &electrons
    diagonalization = 'david'
    mixing_beta     =  0.2 
    conv_thr        =  1.0e-8
 /
ATOMIC_SPECIES
 C   12   C.pbe-rrkjus.UPF
 H    1   H.pbe-rrkjus.UPF
ATOMIC_POSITIONS {bohr}
C     15.628439779     15.000000000  15.00
C     14.309410418     17.284679795  15.00
C     11.671351697     17.284679795  15.00
C     10.352322336     15.000000000  15.00
C     11.671351697     12.715320205  15.00
C     14.309410418     12.715320205  15.00
H     17.675013988     15.000000000  15.00
H     15.333642386     19.057243606  15.00
H     10.647119729     19.057243606  15.00
H      8.305748128     15.000000000  15.00
H     10.647119729     10.942756393  15.00
H     15.333642386     10.942756393  15.00
K_POINTS {gamma}