[Wien] orb calculations on IBM-AIX and Linux give different results

[Hong Jiang]

Dear Wien2k developers and users,
Recently I have found something really strange about orb (LDA+U, nsic=1)
calculations.
When I did some test calculations using MnO in ferromagnetic phase (
using runsp_lapw), I found results from Linux and AIX are significantly
different.
On Linux, U_d=0.3 Ry. (J_d is always taken as zero) is already enough to
give a band gap in the majority spin channel. But on AIX 5.3, even using
U_d=0.6 Ry. still does not give a gap. The total energy are also different.
On the other hand, a pure runsp_lapw without -orb does give identical
results on Linux and AIX.

Do you have any idea about that?

Thank you very much in advance!

Hong




PS: more details

nsic=1, U_d=0.6 Ry, J_d=0.0

+++++++++++++++++++++++++++++++ Linux +++++++++++++++++++++++++++++

TOTAL ENERGY IN Ry = -2462.537254

Insulator, EF-inconsistency corrected
Bandranges (emin - emax):
:
:BAND : 5 -0.003969 0.293250
:BAND : 6 0.108061 0.293250
:BAND : 7 0.172152 0.293250
:BAND : 8 0.572991 0.844173
:BAND : 9 0.736397 0.942032
:BAND : 10 0.809698 0.958555

:FER : F E R M I - ENERGY(TETRAH.M.)= 0.43250


++++++++++++++++++++++++++++++++++++++++++ AIX ++++++++++++++++++++
TOTAL ENERGY IN Ry = -2461.520991

Bandranges (emin - emax):
:BAND : 5 0.001049 0.303735
:BAND : 6 0.115155 0.303735
:BAND : 7 0.175177 0.303735
:BAND : 8 0.574089 0.803644
:BAND : 9 0.692973 0.828036
:BAND : 10 0.722234 0.841208

:FER : F E R M I - ENERGY(TETRAH.M.)= 0.60770