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

[Anup Shakya]

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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