[QE-users] Regarding input file for hp.x

[Mohad Abbasnejad]

Hello QE users
There are two basic questions for preparing input files for hp.x
1. In the NiO examples in the HP folder, there are two Ni atoms, namely NI1
and Ni2. Fortunately, hubbard parameters are obtained the same for both.
But for my structure Ti1 and Ti2 and Ti3 have different u values. in all of
the literature just one U is reported for the metallic element. Is it OK to
report 3 different U values by linear response method or not?

2. Is it necessary to relax the structure before starting the calculation
of U parameters by linear response? In fact, the obtained U values from
relax calculation and without relaxation are totally different with each
other.

Any help would be appreciated.

Regards,
Mohaddeseh
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Mohaddeseh Abbasnejad,
Assistant Professor of Physics,
Faculty of Physics,
Shahid Bahonar University of Kerman,
Kerman, Iran
P.O. Box 76169-133
Tel: +98 34 31322199
Fax: +98 34 33257434
Cellphone: +98 917 731 7514
E-Mail:     mohaddeseh.abbasnejad at gmail.com
Website:  academicstaff.uk.ac.ir/moabbasnejad
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