[Wien] How to force a particular orbital state
Dear Wien2K Users, I was interested to know if there is a possibility in Wien2k to force a particular orbital state and run the scf to calculate the total energy. For example, if I have one d electron in eg orbitals. Is it possible to force this electron to occupy either dx2-y2 or dz2 orbital and run the scf to calculate the total energy? As it is not clear from the manual or the mailing list, I would greatly appreciate if anybody can help. Thanks regards Tulika Maitra -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130303/07547eae/attachment.htm
[Wien] forces and energies in LDA+U
Dear Wien2k users, We have performed total energy calculation for a layered Ti oxide within lda+u using both sic and amf versions. The compound is of trigonal symmetry and only the oxygen position is not fixed along z. Varying the latter we find that the minimum of the energy curve is not where the forces are close to zero. This doesn't happen if we consider a mere LSDA functional: forces and total energies are consistent. We are quite puzzled by these results and wonder if you could give us some insight. Thanks best regards Tulika Maitra -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130213/5adde6c1/attachment.htm
[Wien] LDA+U
Dear Wien-users, I wanted to know if it is possible to apply U in two orbitals of the same atom (for example d and f orbitals of the same atom). From the user guide and mailing list discussions it seems to be possible. But when I tried to do such a calculation I encountered the following problem. I am using Wien2k_08.2 version. The first scf cycle was OK. In the second cycle it stops at 'orb -up' after lapw0 saying 'error in Vorb' and in the dayfile it says 'can't open file 'case.dmatup' whereas in the case.dmatup the density matrices for both d and f orbitals are written. I don't really understand where is the problem. My input files are given below: case.inorb 1 1 0 nmod, natorb, ipr PRATT 1.0 BROYD/PRATT, mixing 1 2 2 3iatom nlorb, lorb 1 nsic 0..AFM, 1..SIC, 2..HFM 0.37 0.00U J (Ry) Note: we recommend to use U_eff = 0.52 0.00U J case.indm -9. Emin cutoff energy 1 number of atoms for which density matrix is calculated 1 2 2 3 index of 1st atom, number of L's, L1 0 0 r-index, (l,s)index Thanks for any help. With regards Tulika Maitra
