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 <npshaky...@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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