Dear Prof. Xavier I could not see your reply (it was in spam).
I got the point. Thank you very much Prof. Xavier and Gavin Cheers!!! Bhamu On Wed, Nov 23, 2016 at 4:15 AM, Dr. K. C. Bhamu <kcbham...@gmail.com> wrote: > Dear Prof Peter, > > Please comment of my query when you get time:This is in the queue on my > previous query regarding CH3NH3PbI3: > >> >> I used two strategy and got different results: >> >> >> The experimental band gap is 1.67 eV for orthorhombic lead halide >> perovskite. >> >> I ran two cases (with PBE); >> 1. with 1000 k, div: ( 11 7 11) and "min -j 'run_lapw -p -I -NI -i 120 *-ec >> *0.00001 *-ec * 0.0001 -fc 1 >> 2. with 400 k, div: ( 8 5 8) and min -j 'run_lapw -p -I -NI -i 120 >> *-ec >> * 0.0001 *-ec * 0.0005 -fc 2' >> > -ec switch is used twice instead of ec and cc (it is by mistake) > In case 2 with less k-points and normal scf criteria (-ec 0.0001 -ec > 0.0005 -fc 2), I got minimized ENE than case 1. But the band gap is good > from case 1. > > > Results: > > 1. GAP 1.687 eV, FER: 0.1030934295, ENE: -339059.11079128 > 2. GAP 1.777 eV, FER: 0.1004906191, ENE: -339059.12432403 > > You see that band gap is in the error of /+- 0.01eV. > > > > > *[* next i tried with 1. with 1000 k, div: ( 11 7 11) and "min -j > 'run_lapw -p -I -NI -i 120 -ec 0.00001 -cc 0.0001 -fc 1 >> second -ec is > replaced by -cc 2. with 400 k, div: ( 8 5 8) and min -j 'run_lapw -p > -I -NI -i 120 -ec 0.0001 -cc 0.0005 -fc 2' * > *>> second -ec is replaced by -cc* > *and nothing happened scf immediately got exit and the structure was > already optimized]* > >> >> >> I did nothing special, just reduced rmt (5% and further rmt of "I" was >> reduced by 0.02). >> *Please correct me what is wrong here. Because usually PBE always >> underestimates the experimental band gap.* >> >> Kind regards >> Bhamu >> > >
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