[Pw_forum] what atoms are counted by ntype

[Eyvaz Isaev]

Dear Dmitry,

PWSCF input requires all atoms in the unit cell,
including all  crystallographycally equivalent and
different atoms. I will be happy if it is not true
(then there was not neseccary using other codes like
LMTO46 to generate equivalent atoms. Even VASP is not
able to do that, at least I am not aware of this).

So, it means  chemically (and spin direction)
different atoms. For example,  NiO has 2 type of atoms
in the paramagnetic case and 4 type of atoms for the 
antiferromagnetic case. 

Regards,
Eyvaz.
 
--- novikov.dmitri at tiax.biz wrote:
> 
> 
> 
> 
> Could someone tell me please what atoms are counted
> as "different type":
> crystallographycally different or chemically(and
> spin direction) different?
> 
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