[Wien] Energy convergence with spin-orbit

[Islam, Md F]

Thanks, prof Blaha. I was using TEMP broadening of 0.005 but I will try 
with a smaller number.

Fhokrul


________________________________________
From: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Peter Blaha [pblaha at theochem.tuwien.ac.at]
Sent: Saturday, February 13, 2016 3:26 AM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Energy convergence with spin-orbit

Convergence, in particular at surfaces and with localized states at EF,
can be difficult.
In particular, the default TETRA method might give problems due to the
missing 3rd dimension and TEMP/TEMPS with some broadening (try as small
as possible (0.002) first, but eventually you need to increase it a little.
Also a too crude k-mesh can give problems and eventually you need to
increase it. In any case, for a magnetocrystalline anisotropy usually
huge k-meshes are necessary and careful testing is necessary, otherwise
you get meaningless numbers.

Am 12.02.2016 um 13:17 schrieb Islam, Md F:
> Dear Wien2k users,
>
>      I am trying to do a magnetic impurity calculation on a surface including spin-orbit coupling.
> I set the energy and charge convergence to 0.00001 and 0.001, respectively. The calculation is
> well converged if magnetization is in-plane but for out of plane magnetization it is not converging.
> While charge satisfies convergence criterion very well, the energy keeps oscillating near the 3rd/4th
> decimal places.. I tried with different mixing (MSR1: 0.05 to 0.01) but nothing seems to be working
> for about 2 months. For larger mixing, job crashes with QTL-B error. I would appreciate if you can
> give me some suggestion to resolve the problem.
>
>     I am also wondering if anyone has done any anisotropy calculation with both self-consistent and
> non self-consistent methods and whether they give the same anisotropy energy.
>
>
> Thanks,
> Fhokrul
>
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