CASTEP does not yet support the current settings for linear response calculations.
To perform a phonons or polarizability calculation:
If the current system is an insulator, please uncheck the Metal checkbox on the Setup tab
and check the Fix occupancy checkbox on the SCF tab of the CASTEP Electronic Options dialog.
To perform a phonons or polarizability calculation:
If the current system is an insulator, please uncheck the Metal checkbox on the Setup tab
and check the Fix occupancy checkbox on the SCF tab of the CASTEP Electronic Options dialog.
这是什么原因？