[Pw_forum] graphene on BN calculation

[Davide Ceresoli]

mohamed sabri majdoub wrote:
> Dear all,
> 
> I am a new user of pwscf.
> I am trying to run a calculation of graphene (1 layer) on BN (2 layers) 
> in a supercell with vacuum.
> After that I need to run the same system in the presence of a saw tooth 
> potential and get the potential file as output.
> I am not sure that I am doing it the right way. I am using 40 processors 
> and I the calculations look very slow to me.
> I really appreciate your help and suggestions for this calculation.
> Thank you in advance for your help.
> 
> Sab Maj
Dear Sab Maj,
    have a look at your structure with XCrysden. There is something
wrong with the lattice spacing. Atoms are sitting on top of each
other. Remember that celldm(1) is in bohrradius, not in angstrom.
This can save you a lot of time!

Davide


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   Davide Ceresoli <ceresoli at mit.edu>
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