Reference Konfiguration:
TITEL =C: LULTRA = T use ultrasoft PP ? ICORE = 2 local potential RWIGS = 1.640 wigner-seitz radius Description l E TYP RCUT TYP RCUT 0 .000 7 1.300 23 1.900 0 -.700 7 1.300 23 1.900 1 .000 7 1.200 23 1.900 1 -.700 7 1.200 23 1.900 2 -.300 7 1.900 23 1.900RWIGS is the Wigner Seitz radius if empty spheres of the same size are included for diamond. This radius gives good projection operators for the partial local DOS. NC d-PP is the local potential, s and p are US. This is a very soft PP requiring only 270 eV cutoff, it works well for bulk phases and surfaces. The accuracy can be improved making the cutoffs smaller. We have also used 1.4 instead of 1.9, but results are only marginally effected.