[Wien] EV-GGA reg

Dear Prof. F. Tran, Thankyou very much for your quick reply, Initialise the calculation (init_lapw) with any other exchange-correlation (xc) functional, replace the xc functional by 15, then start running the calculation. (If I am understand correctly). Thanking you sir, Regards Yedukondalu -

[Wien] EV-GGA reg.

Dear all, I found the following lines from forum 15: EV93-GGA for exchange and PW91-GGA for correlation 25: EV93-GGA for exchange and LDA for correlation I have following questions regarding EV-GGA. In order to perform 15: EV93-GGA calculation, first I need to run scf calculation with PW91-GGA

[Wien] EV-GGA reg

em.tuwien.ac.at [wien-bounces at > zeus.theochem.tuwien.ac.at]" im Auftrag von "tran at > theochem.tuwien.ac.at [tran at theochem.tuwien.ac.at] > Gesendet: Donnerstag, 22. November 2012 14:09 > An: A Mailing list for WIEN2k users > Betreff: Re: [Wien] EV-GGA reg > > right > > On T

[Wien] EV-GGA reg

- University 55099 Mainz Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at]" im Auftrag von "tran at theochem.tuwien.ac.at [tran at theochem.tuwien.ac.at] Gesendet: Donnerstag, 22. November 2012 14:09 An: A Mailing list for WIEN2k users Betref

[Wien] EV-GGA reg

right On Thu, 22 Nov 2012, yedu kondalu wrote: > Dear Prof. F. Tran, > > Thankyou very much for your quick reply, Initialise the calculation > (init_lapw) with any other exchange-correlation (xc) functional, > replace the xc functional by 15, then start running the calculation. > (If I am unde

[Wien] EV-GGA reg.

Hi, It does not matter at all which calculation was done before EV93-GGA, and like for any other GGA functionals you can also start it just after init_lapw (and having chosen 15 in case.in0). F. Tran On Thu, 22 Nov 2012, yedu kondalu wrote: > Dear all, > > I found the following lines from foru