[Pw_forum] noncollinear stress + GGA not implemented

[Julen Ibanez Azpiroz]

Dear B. Li,

I did a calculation in a noncollinear system ('noncolin=true') not with
'vc-relax'but with 'relax' option for relaxation, using pseudopotentials
built with GGA parametrization. The PW output also told me


     entering subroutine stress ...

     Message from routine stres:
     noncollinear stress + GGA not implemented

so it did not compute the stress. Aniway, it did compute the forces, and
relax succesfully the system taking into account these forces, using the
options
/
&IONS
  bfgs_ndim = 3,
  pot_extrapolation = "second_order",
  wfc_extrapolation = "second_order",
/
So, in principle, you can relax a noncollinear system using GGA parametrized
pseudopotentials, if that is what you want. Hope this helps.



-- 

========================================
 Julen Ibañez Azpiroz
 Materia Kondentsatuaren Fisika Saila
 Zientzia eta Teknologia Fakultatea
 Euskal Herriko Unibertsitatea
 644 Posta Kutxatila, 48080 Bilbo, Spain

 Telefonoa: +34 946015326
 Mail: jibanez008 at ikasle.ehu.es
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