Dear wien2k users, I am working on Nd4Ni3O10 with the latest wien2k 19.1, during my LDA+U calculations. However, I constantly encountered warning messages: WARNING: Density Matrix is not positive semi-definite WARNING: Density Matrix has -ve terms and it takes about 200 iterations to reach the default converge conditions. I set the Ueff=8eV for 4f electrons of Nd and Ueff=6eV for Ni's 3d electrons, rkmax=7.5 with 1200 kpoints, rmt is set by setrmt. Besides, I find the 4f orbital is always localized at fermi energy, which is also the case for Nd4Ni3O8, and I have performed normal LDA calculations before +U. So, my questions are: 1. Is this a serious warning or I can just ignore it since it can still converge? 2. Is that normal to find the 4f orbital localized at the fermi energy given that I have set Ueff=8eV for it? Any suggestions will be appreciated.
Yours sincerely, Fan
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