Re: [Wien] [SPAM] Re: Forward of moderated message

2021-03-07 Thread Peter Blaha
Forget kram at the moment. Check case.joint if this file looks ok. It contains the unbroadened imag epsilon (eps2). It should be zero up to the band gap, but increase afterwards. Check the band ranges in case.scf2 You will see how far it reaches in energy above EF. PS: Hybrid DFT calculation

Re: [Wien] [SPAM] Re: Forward of moderated message

2021-03-07 Thread pboulet
ok, I can try with more bands. 50 bands correspond to NB+5, which is probably not enough (I am not sure how many is ‘many’ for optics). As I understand, optics with hybrids seems beyond what is feasible even with supercomputers… But increasing the number of bands may not solve the problem I not