[Pw_forum] Wyckoff Positions in diamond

Lorenzo Donà lorechimica91 at hotmail.it
Sat Jul 2 09:08:45 CEST 2016


Good morning to everyone.
I have some problem with Wyckoff Positions…..
this is my input but in the output i found only 2 atoms and not 8…..
Someone can tell me where i make a mistake??
&control
    pseudo_dir='/Users/lorenzodona/Downloads/espresso-5.4.0/pseudo'
    verbosity= high,
/
 &system
    a= 3.56679, space_group = 227,
    nat=  1, ntyp= 1,
    ecutwfc =15.0,
/
 &electrons
    mixing_beta = 0.7
 /
ATOMIC_SPECIES
C 12.010 C.pbe-van_ak.UPF
ATOMIC_POSITIONS crystal_sg
C 8a
K_POINTS automatic
4 4 4 0 0 0

Thanks a lot
lorenzo 
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