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 -- --------------------------------------------------------- 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: [email protected] Website: academicstaff.uk.ac.ir/moabbasnejad ---------------------------------------------------------
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