Dear all, I have a query regarding reliability of GGA+SOC result when one restart the calculation from the LDA+SOC potential. I use *pbe fully relativistic* pseudopotential for my calculations. But the SCF did not converge with PBE+SOC . Hence I choose input_dft="LDA" and did the calculation which leads to a fine convergence. Then, I restart my calculation (from lda+soc generated potential) again switching back to PBE through input_dft="PBE" and the scf finally converged with GGA+SOC . But I do not understand how much I can rely on this result. Any help would be highly appreciated .
Kind Regards, Paresh Chandra Rout Research Scholar Indian Institute of Science Education and Research Bhopal India
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