File size: 838 Bytes
db31a41 | 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 34 35 36 37 38 | &CONTROL
calculation = 'scf'
verbosity = 'high'
tprnfor = .true.
outdir = './tmp/'
prefix = 'diamond'
pseudo_dir = '../pseudos/'
/
&SYSTEM
ibrav = 0
ecutwfc = 60
ntyp = 1
nat = 2
nbnd = 4
/
&ELECTRONS
electron_maxstep = 1000
conv_thr = 1e-13
mixing_mode = 'plain'
mixing_beta = 0.7
diagonalization = 'david'
/
ATOMIC_SPECIES
C 12.011 C.upf
K_POINTS automatic
6 6 6 0 0 0
CELL_PARAMETERS angstrom
0.00000000000000 1.78350000000000 1.78350000000000
1.78350000000000 0.00000000000000 1.78350000000000
1.78350000000000 1.78350000000000 0.00000000000000
ATOMIC_POSITIONS crystal
C 0.0000000000 0.0000000000 0.0000000000
C 0.2500000000 0.2500000000 0.2500000000
|