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

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

[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