Thanks a lot
I understood....
Dearly
Lorenzo
Inviato da iPhone
> Il giorno 02 lug 2016, alle ore 17:07, Manu Hegde <[email protected]> ha
> scritto:
>
> 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
>>
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