[Pw_forum] anisotropy energy

[vega]

>After  obtaining the optimum atomic position , for obtaining the accurate MAE , which Kpoint mesh is suitable( high K >mesh or as perviuos step(relaxation)  common K mesh)?

I think you should try different K mesh and see whether the results convergenced. for example if 4x4x2 and 2x2x1 give the similar results with 1%~2% errors (maybe 5%) you may use 2x2x1 for simpleness. Also the k point mesh should compromise with the hardware.

>And what is suitable for thereshold of energy?

I think the default value is suitable for many purposes. see archive for more detail. Prof.Baroni have lectured us many times for this.

vega

=================================================================================
Vega Lew (weijia liu)
PH.D Candidate in Chemical Engineering
State Key Laboratory of Materials-oriented Chemical Engineering
College of Chemistry and Chemical Engineering
Nanjing University of Technology, 210009, Nanjing, Jiangsu, China


From: ali kazempoor 
Sent: Sunday, August 31, 2008 3:18 PM
To: pw_forum at pwscf.org 
Subject: [Pw_forum] anisotropy energy


      Dear all
      For obtaining correct results for MAE(magnetic anisotropy energy), at first we must relax atomic positions. Does This relaxation must be done by a pseudopotential that  include the spin-orbit effect or  without spin -orbit in pseudopotential?
      After  obtaining the optimum atomic position , for obtaining the accurate MAE , which Kpoint mesh is suitable( high K mesh or as perviuos step(relaxation)  common K mesh)?
       And what is suitable for thereshold of energy?
      thanks a lot
      Ali Kazempour, Dept. Of . Phys. .Isfahan university of technology 




--------------------------------------------------------------------------------


_______________________________________________
Pw_forum mailing list
Pw_forum at pwscf.org
http://www.democritos.it/mailman/listinfo/pw_forum
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20080831/04d1923e/attachment.html>