> However the other problem is not yet resolved. In STRUCTGEN of TiC I > give the values of lattice parameters a=b=c=4.328A, which after 2-3 > steps on w2web automatically show > Mode of calc=RELA, unit=ang > 8.178738 8.178738 8.178738 90.000000 90.000000 90.000000 > I am not able to resolve this problem. It seems the values of a,b,c are > automatically converted from Angstrom to bohr units, but the unit does > not change from A to bohr units.
Internally (i.e. in the case.struct file) wien2k uses *always* atomic units. The 'unit=ang' keyword is only meant for the struct generator in w2web. All is normal, you have no problem. Stefaan
