[Pw_forum] Regarding reliability of GGA+SOC result
paresh.rout88 at gmail.com
Wed May 25 09:33:37 CEST 2016
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 .
Paresh Chandra Rout
Indian Institute of Science Education and Research Bhopal
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