File size: 1,372 Bytes
812218a | 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 39 40 41 42 43 44 45 46 47 48 | &CONTROL
calculation = 'scf'
prefix = 'diamond'
pseudo_dir = '../../../../pseudos'
outdir = './'
/
&SYSTEM
ibrav = 0
A = 2.522249888492415
ecutwfc = 60.0
nat = 16
ntyp = 1
/
&ELECTRONS
conv_thr = 1e-10
/
CELL_PARAMETERS alat
0.00000000 1.41421356 1.41421356
1.41421356 0.00000000 1.41421356
1.41421356 1.41421356 0.00000000
ATOMIC_SPECIES
C 12.011 C.upf
ATOMIC_POSITIONS crystal
C 0.003712998065 -0.002060170734 0.007465744829
C 0.127697131050 0.134414872445 0.121548153271
C 1.010248842659 0.989413411751 0.504897838862
C 0.128691454414 0.115580609022 0.622385958664
C -0.008155807239 0.504403213184 0.002666959642
C 0.120850946531 0.608763188653 0.125344963316
C 0.013162815973 0.493446100416 0.493232597452
C 0.118943881156 0.630654845874 0.622923434713
C 0.501466089788 0.011178134785 -0.011208433684
C 0.620494362383 0.129731759056 0.127647234137
C 0.489498338693 0.008422793498 0.493329795299
C 0.622473776052 0.125162049912 0.619102170038
C 0.492733294132 0.502462845567 0.012656469209
C 0.632365039269 0.625411526609 0.129404140181
C 0.499964912389 0.505907445169 0.494594071819
C 0.629780822693 0.625561244605 0.627748136265
K_POINTS automatic
2 2 2 0 0 0
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