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

[Krisna Swaroop Sharma]

Thanks Prof. Blaha for the reply.
With warmest regards.
K. S. Sharma
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On Thu, Oct 28, 2010 at 9:50 PM, Stefaan Cottenier <
Stefaan.Cottenier at ugent.be> wrote:

>
> 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
>
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