[Wien] EV GGA and property calculation

Dr. Sharat Chandra sharat at igcar.ernet.in
Mon Nov 29 07:55:04 CET 2004


Dear Wien Members 

	We know that Engel-Vosko GGA gives the correct band gaps but the
total energies are unreliable. So, if we have a EV converged SCF
calculation, we can calculate optical properties with it, but for
calculating other properties such as X-ray spectrum etc., we should use
the PBE GGA SCF calculations?

Any comments?

Regards and Thanks in advance
Sharat Chandra





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