[Pw_forum] STO Structure breaking - reg.,

[xirainbow]

>                          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.