[Wien] [?? Probable Spam] Re: "Bad Header Error" after SCF cycle in TiC and NaCl problems

[Stefaan Cottenier]

> 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