To whom it may concern,

I have tried running a simulation in order to find the band structure and density of states of Mn-doped ZnS crystals. However, the partial DOS (?PDOS) couldn't be obtained, although the checkbox of 'Calculate PDOS' has been ticked.
The function I used was GGA (PW91) with all medium resolutions, no spin-polarized ticked, ultrasoft, reciprocal space and the number of empty bands of band structure and DOS is 6.

I also would like to know the effect of the dopant so that the supercell was generated 4x4x4 and 6x6x6. Manganese atoms were manually modified by random selection of Zn positions.

The simulation was performed on Dell workstation Intel Xenon(R) 3.3GHz with 16GB of memory.

Here are my questions....

(1) Is this specification of computer sufficient to run the calculation?
(2) It was impossible to create primitive cell when Mn were included. Is it normal?
(3) How can I obtain partial density of states?

(4) The calculated bandgap is not consistent with the experimental results and articles' reported value. Did I make something wrong?

Best Regards,

Pharaoh_04