[Wien] scf before optimize
NAJMEH SOLTANI
naj23s at yahoo.com
Wed Jan 3 15:25:45 CET 2007
Dear wien2k users,
before optimize without mini, scf with which convergence should I ?
once I did scf with force and the oyher time with charge, for rhombohedral structure.The optimize results was the same. but, for orthorombic with carge and force the optimize results was not the same.
I'm so interested to get an answer.
Thanks,
Najmeh
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