When I compute the dos of the system ,using Dmol3, the *.outmol shows the warning as belows:
Warning: no tetrahedra information available tetrahedron DOS cannot be calculated
But the comupter don't show any results at all .What 's the matter ?
The suppercell I comute is as follows :
And Kpoints which is used to compute the PDOS ,is
Kpoints file 13 13 1 0.000000 0.000000 0.000000
BN991-1N-Defect_DOS.kpoints
Any suggestions ???