Dear Users of Wien2K I am doing spin polarized calculation of h-YbFeO3 with Fe ions as antiferromagnetic. I used LDA+U on both Fe and Yb to open the band gap, even with U =7 ev, the band gap is very narrow and MMT becomes as large as 2 (no matter if two Yb ions are AFM or FM). As I read in mailing list, I may force Yb 4f orbitals to be core state to resolve large magnetic moments. To do so I assume I have to modify case.in1c (or case.in1_st in w2web?). The line: 3 0.30 0.0010 CONT 1 should be modified e.g. as 3 -3.00 0.0000 CONT 1. I got the value (-3) from mailing list, but in my case, the threshold between core and valance states in Yb is -4.5 ev as we see during initialization in the following. I do not know how to come up with proper value to force Yb 4f to become Core state? and then shall I do LDA+U only for Fe or for both Fe (3d) and Yb (4f)?
Thank you very much. Ali Baghi zadeh Program input is: "13 -7.0 " Atomic configuration for atom: Yb1 Z= 70.00 . . . 4D* -14.018197 -13.950573 2.00 2.00 1.0000 T 4D -13.341524 -13.274425 3.00 3.00 1.0000 T 5S -4.359687 -4.309111 1.00 1.00 0.9745 F 5P* -2.627456 -2.577135 1.00 1.00 0.9328 F 5P -2.153318 -2.103138 2.00 2.00 0.8939 F 4F* -0.774283 -0.709142 3.00 3.00 0.9875 F 4F -0.671996 -0.607142 4.00 3.00 0.9853 F 5D* -0.162143 -0.120441 1.00 0.00 0.3841 F 6S -0.346341 -0.313221 1.00 1.00 0.0802 F
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