please look at crystallography server, your wykoff site 8a can generate only two atomic positions or coordinates (in FCC). In simple cubic form it can generate 8 atoms.
hope it helps. On Sat, Jul 2, 2016 at 3:08 AM, Lorenzo Donà <[email protected]> wrote: > 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 > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
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