Dear Prof. Peter, 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) Results: 1. GAP 1.687 eV, FER: 0.1030934295, ENE: -339059.11079128 2. GAP 1.777 eV, FER: 0.1004906191, ENE: -339059.12432403 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. You see that band gap is in the error of /+- 0.01eV. 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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