[Wien] scf not converging for slab calculations with spin orbit coupling

[Laurence Marks]

The energy is a very crude test of convergence and can be misleading. You
should look at the magnetic moments (:MM*), the interstitial charge and
pseudo charge (":CTO ", :CPC) and the orbital moments. They may be walking.
If they are really oscillating (which :ENE won't show), MSEC3 may help.
Don't use PRATT.

Most problems are due to bad technical parameters/physics/chemistry. For
instance a badly setup slab does not have to converge well or even at all.

_____
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu

On Sun, Oct 28, 2018, 1:58 AM Anup Shakya <npshakya31 at gmail.com> wrote:

> Dear All,
>
> I am doing non magnetic GGA+SOC+U calculations for a material containing
> Sm. Without SOC the convergence was obtained using MSR1 scheme with a
> mixing factor of 0.1. But when SOC is included then the scf is oscillating.
> in cycle 119 ETEST: 0.2087   CTEST: .187796
> in cycle 149 ETEST: .1798   CTEST: .2784
> Then I stopped the calculations and tried to perform calculations by
> changing the scheme from MSR1 to PRATT but then I got an error as shown
> below.
> in cycle 2    ETEST: .1283169350000000   CTEST: .1903329
> in cycle 3    ETEST: .3288391250000000   CTEST: .7860095
> in cycle 4    ETEST: 12.7007578000000000   CTEST: 6.2762989
> Error in LAPW1
>  'SELECT' - no energy limits found for atom   1  L=
> 0
>  'SELECT' - E-bottom -200.00000   E-top   -5.32257
> This error was not there with MSR1 scheme, but its not getting converged.
> Should I increase the mixing factor and keep the MSR1 scheme?
> Please suggest me what to do.
>
> Sincerely,
> Anup Pradhan Sakhya (Ph.D.)
> Visiting Post-Doctoral Fellow
> DCMP&MS, TIFR, Mumbai
>
>
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