Based on an optimised WO3 unit cell (W8O24), we are trying to run a CASTEP properties calculation to determine the band structure using HSE06 hybrid functional. In order to reduce the memory demands, we have customised the default OTFG norm conserving pseudopotential energy cut-off and set it at 470eV.
The calculation then gave us the following error message:
Paging of wavefunctions not supported by nlxc
Current trace stack:
nlxc_calculate
nlxc_initialise
spectral_calculate_dft
castep
We note that in the BandStr.param file, the value of page_wvfns is -1. we believe this value should be 0 but don't know how to control it. Any help would be greatly appreciated.