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.