[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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