[Wien] dipan.f

[Peter Blaha]

Hi,

Thank you very much for your report.

The author of this code is Pavel Novak.
According to his notes (eq.5) you are absolutely right and the factor 
1/2 should already be incorporated in this factor 3.12...

I'll change it in the code.

Best regards
Peter Blaha

Am 13.07.2022 um 20:53 schrieb Lee, Yongbin [A LAB]:
> Dear Wien2k community
> 
> It seems there is a bug in dipan.f.
> 
> In line 341,  dipole anisotropy energy is defined as
> dipa=-10.**7*(coef_an/(2.*volume))*tmom(jat)*dipf(i)
> However, "coef_an" is given as 3.129232 (line 78) that is already
> counted (1/2) factor for the double summation.
> 
> Therefore, I think, dipole anisotropy energy (line 341) should be
> 
> dipa=-10.**7*(coef_an/(volume))*tmom(jat)*dipf(i)
> 
>    without factor 2 in the denominator.
> 
> Best,
> Yongbin
> 
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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