[Pw_forum] Wyckoff Positions in diamond

[Lori 91]

Thanks a lot 
I understood....
Dearly 
Lorenzo 

Inviato da iPhone

> Il giorno 02 lug 2016, alle ore 17:07, Manu Hegde <mhegde at uwaterloo.ca> 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 <lorechimica91 at hotmail.it> 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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