[Pw_forum] STO Structure breaking - reg.,
nkxirainbow at gmail.com
Wed Mar 5 09:42:31 CET 2014
> nat = 6,
If you want to deal with H doping into STO, your model is
wrong. You must create a large STO supercell and then add only one H
to this large suppercell.
If you want to calculate a new crystal: HSrTiO3, nat = 6 is right.
> ecutwfc = 25 ,
In my point of view, it is two low for NCPP.
> K_POINTS automatic
In my point of view, it is two low for your structure. I
usually use 8*8*8 for this condition.
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