Hi It seems to me that: 1. You are using cubic cell of Zinc-blende structure so you should use ibrav=1. 2. You are using LDA PP with hse, which is dangerous. I think PBE PP would be more suitable, but more importantly 3. The last time I checked, NLCC doesn't work correctly with hybrids. It might be a good idea for somebody to add a warning for this.
Regards, Hannu-Pekka Komsa University of Helsinki > 2) ZB-ZnO > &system > ibrav= 2, celldm(1) =8.447075169 > nat= 8, ntyp= 2, force_symmorphic=.true., nspin=2, tot_magnetization=0, > ecutwfc =80., nbnd = 50, > input_dft='hse', nqx1=2, nqx2=2, nqx3=2, > x_gamma_extrapolation = .TRUE. > / > &electrons > diagonalization='david' > mixing_mode = 'plain' > mixing_beta = 0.7 > conv_thr = 1.0d-8 > / > ATOMIC_SPECIES > Zn 65.38 Zn_pz-2_nlcc.cpi.UPF > O 15.9994 O.pz-mt.UPF > ATOMIC_POSITIONS (crystal) > Zn 0.00000 0.00000 0.00000 > Zn 0.00000 0.50000 0.50000 > Zn 0.50000 0.00000 0.50000 > Zn 0.50000 0.50000 0.00000 > O 0.25000 0.25000 0.25000 > O 0.25000 0.75000 0.75000 > O 0.75000 0.75000 0.25000 > O 0.75000 0.25000 0.75000 > K_POINTS automatic > 8 8 8 0 0 0 > > For this one I get (!!) > > highest occupied, lowest unoccupied level (ev): 36.4937 31.9513 (!!!) > total energy = -200.32746186 Ry
