[Pw_forum] magnetic anisotropy calculation using fully-relativistic PPs

[azadeh aezami]

On Sep 11, 2015 11:44 PM, "Peter Cybertron" <petercybertron at gmail.com>
wrote:

> Hi,
>
> I am working in University of Florida as a postdoc.
> I am exploring the spin-orbital calculations using pwscf, and I
> encounter a very slow convergence like this:
>  > grep estimated scf.out
>       estimated scf accuracy    <       0.00000004 Ry
>       ... (100 similar lines)
>       estimated scf accuracy    <       0.00000003 Ry
>  > grep "total energy" scf.out
>      ...
>       total energy              =   -3667.91077719 Ry
>       total energy              =   -3667.91078176 Ry
>       total energy              =   -3667.91077642 Ry
>       total energy              =   -3667.91078300 Ry
>
> Although the convergence of total energy seems OK (down to 0.00001 Ry ~
> 0.0001 eV = 0.1 meV), I still feel uncomfortable since I never encounter
> such a problem without spin-orbit interactions.
>
> I downloaded the ultrasoft and PAW pseudopotentials from PSLib and I am
> using the PBE flavor of XC functional. The system I am studying is a two
> dimensional magnetic insulator.
>
> The parameters I am using are:
>   constrained_magnetization = 'total direction'
>   fixed_magnetization(3) = 0.0
>   lambda = 0.2
>   ecutwfc = 30.0 ,
>   ecutrho = 300.0 ,
>   occupations = 'smearing' ,
>   degauss = 0.005,
>   smearing = 'mv' ,
>   nosym=.true.
>   mixing_mode = 'local-TF' ,
>   mixing_beta = 0.9 ,
>   diagonalization = 'david' ,
>
> Which parameter on earth keep my calculations non-converged?
>
> Best,
> Yun-Peng
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