[Wien] GGA+U : error reading case.dmatup

Luc Fruchter luc.fruchter at u-psud.fr
Wed Apr 15 17:03:15 CEST 2020


 >  And a U of 3 Ry ~ 40 eV forRh-d !!!

This is my fault: I used eV instead of Ry.

 > 4 times the same atom ????

initso_lapw lists the 4 equivalent Rh atoms, with identical index. 
Although I gave the l,U,J input for one Rh atom, it apparently considers 
4 unequivalent ones ?
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