Dear Users,
Could someone please tell me whether the ground state DFT calculation (like band structure, DOS, electron density) refers to zero temperature even we take the cif file from room temperature?
Best regards,
R
DFT is a ground state theory, thus it works at zero temperature. The structure you give as input only determines the atomic position. DFT will probably find that there are forces on the atom, which you can relax it doing a structural relaxation. This is done in the tutorials.