[CPMD-list] Geometry optimization problem
fafa chiker
chikersba at yahoo.fr
Mon May 14 10:13:15 CEST 2007
many thanks Pr. Axel,
I have used the pseudopotentials of Goedecker(As-q5,
B-q3, and Ga-q3), so I thought that the cutoff up to
50Ryd or 70Ryd is enough to get a good convergence.
(the test of mesh cutoff have been done on supercells
of host atoms). There are some conditions to respect
in using Goedecker type pseudopotentials?????
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