File size: 505 Bytes
a65f762 | 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 | &CONTROL
calculation = 'scf'
prefix = 'diamond'
pseudo_dir = '../pseudos'
outdir = './'
/
&SYSTEM
ibrav = 0
ecutwfc = 60.0
nat = 2
ntyp = 1
/
&ELECTRONS
conv_thr = 1.0d-10
/
CELL_PARAMETERS angstrom
0.0000 1.7835 1.7835
1.7835 0.0000 1.7835
1.7835 1.7835 0.0000
ATOMIC_SPECIES
C 12.011 C.upf
ATOMIC_POSITIONS crystal
C 0.000000000000 0.000000000000 0.000000000000
C 0.250000000000 0.250000000000 0.250000000000
K_POINTS automatic
6 6 6 0 0 0
|