Re: [Wien] overestimated band gap by PBE
You cannot compare total energies when the calculations have different RMTs. On 11/21/2016 01:25 PM, Dr. K. C. Bhamu wrote: 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 *0.1 *-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 ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/TC_Blaha -- ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] overestimated band gap by PBE
Dear Bhamu First of all, your band gap to be accurate need many kpoints when taken from the SCF file. The best is to plot the band structure. Then you will have the fundamental band gap, not the optical band gap (usually larger). In your case, you must also include the spin-orbit coupling to properly treat the lead states which define the band gap. Including the spin-orbit coupling will reduce your band gap and thus you will reach the GGA underestimation ;) Cheers Xavier Le 21/11/2016 à 13:25, Dr. K. C. Bhamu a écrit : 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 *0.1 *-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 ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] overestimated band gap by PBE
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 *0.1 *-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 ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
