[Wien] dipan.f

Lee, Yongbin [A LAB] yblee at iastate.edu
Wed Jul 13 20:53:08 CEST 2022


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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