UT theoretical chemistry code forum

Hi I am trying to compute the dielectric function in VASP using LOPTICS = . True. In order to use this option do I need to provide a pre-generated KPOINTS file with explicit k-point and tetrahedron lists ? Does VASP 5.2 support automatic k-mesh generation for computing the dielectric function ? Than...

Hi
I am trying to set up a ferromagnetic and antiferromagnetic configuration for two cobalt atoms doped in TiO2 (substituting 2 Ti atoms). Can somebody please help as to how exactly this could be done in VASP using the MAGMOM flag ?

Thanks.

Hi
I have been trying to do a spin polarized calculation with HSE
(ISPIN =2) of a certain system and am getting an error message which looks as follows :

EDWAV: internal error, the gradient is not orthogonal 1

Can somebody please help ?
Thanks.

Chandrima