Re: [Wien] WIEN2k_16

In the initialization; - This is in general the recommended way of initialization (except for antiferromagnets, supercells and slabs). Specify RKMAX and K-mesh, adopted to your problem. adopted => adapted De: Wien en nombre de delamora Enviado

Re: [Wien] The self-interaction-correction still exists for U=0

Thank you Prof Blaha for your answer I have found this textbook presented by your person ( textbook

Re: [Wien] The self-interaction-correction still exists for U=0

Did you check out: the Usersguide (and the references mentioned) the "textbook" sites about LDA+U by P.Novak on wien2k.at Am 16.12.2016 um 18:17 schrieb Abderrahmane Reggad: Hello again Now, to answer my question I need from the wien2k developpers to provide us the Hamiltonian of the LDA+U(S

Re: [Wien] The self-interaction-correction still exists for U=0

Hello again Now, to answer my question I need from the wien2k developpers to provide us the Hamiltonian of the LDA+U(SIC) introduced by Anisimov and implemented in the wien code. Best regards -- Mr: A.Reggad Laboratoire de Génie Physique Université Ibn Khaldoun - Tiaret Adresse: BP 144 AL ATTA

[Wien] bad labeling for ISPLIT=-2?

Dear Wien2k mailing list, is it possible that the there are switched dxy and dx2y2 components for ISPLIT=-2? The case.qtl shows "tot,0,1,PZ,PX+PY,2,DZ2,DXY,DX2Y2,DXZ+DYZ,3" However when I use this to check the splitting of d orbitals in octahedral crystal field I get actually the dx2y2 at low en