[Pw_forum] Fwd: pwscf: energy convergence of noncollinear with spin-orbit calculations, withdraw question

[German Samolyuk]

I withdraw my question. It works with nosym=true.
German


---------- Forwarded message ----------
From: German Samolyuk <samolyuk at gmail.com>
Date: Wed, May 18, 2011 at 10:25 AM
Subject: pwscf: energy convergence of noncollinear with spin-orbit calculations
To: PWSCF Forum <pw_forum at pwscf.org>


Dear qe users,

I'm trying to calculate total energy of artificial FCC PtFe compound
with magnetic moment (MM) along z- and x-directionsi (MAE).

In order to supress oscillation of moment direction I used for MM||z calculation
input instructions

 constrained_magnetization = 'total direction' ,
  fixed_magnetization(1) = 0.0,
  fixed_magnetization(2) = 0.0,
  fixed_magnetization(3) = 1.0,

However I can not reach total energy convergence and it looks like I
still have direction oscillation of MM.

What can be done to resolve this problem?

Thank you in advance.

The complete input file for MM||z is and energy accuracy output file
are attached.

German Samolyuk,
ORNL, USA
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