[Pw_forum] Constrained Direction of Magnetization

[Gabriele Sclauzero]

Il giorno 28/gen/2011, alle ore 18.17, Sahar Mirshamsi ha scritto:

> Dear Gabriel,
> 
> Thanks for your reply.
> I have been playing by the amount of "lambda" for a while, I tried
> lambda=1, 10, 20, 100 but non of those jobs even converged, the energy
> mostly is oscillating.

If the scf procedure does not converge you should try with smaller lamba (such that it converges) and then start another run with larger lambda using the wfcs and charge from the previous run. This kind of calculations are often difficult to converge.

> I did not try "nosym" flag yet, hope that one will
> help. any other suggestion? any specific thing about initial magnetization
> which may help in gaining the convergence?

Please provide an input file.


GS

> 
> Thanks,
> 
> -----------------------------------------------------------------------
> Sahar Mirshamsi
> Quantum Theory Project (QTP) and Physics
> Department,
> University of Florida
> 
> 
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§ Gabriele Sclauzero, EPFL SB ITP CSEA
   PH H2 462, Station 3, CH-1015 Lausanne

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