Dear Peter and Respectful Wien Users, 1/ In the UG, page 147, I notice the following for the optical properties calculations ----
In cases of non-spinpolarized calculations WITHOUT inversion symmetry AND spin-orbit coupling, one must do some tricks and ?mimick? a spinpolarized calculation: I cp case.vsp case.vspup Line 1 I cp case.vsp case.vspdn Line 2 I cp case.vectorso case.vectorsoup Line 3 I x lapw2 -fermi -so -c Line 4 I cp case.weight case.weightup Line 5 I cp case.weight case.weightdn Line 6 I x optic -so -up Line 7 I x joint -up Line 8 As I understand, the first sentence is saying that the case is non- spin polarized but has no "Inversion symmetry" and no "spin-orbit coupling". Then in this case, how can the file "case.vectorso" (3rd line of the above tricks) is created now that the spin-orbit coupling does not exist? However, from the lines 4 and 7, the "-so" switch is included, I suspect the case has the "spin-orbit coupling". On the other hand, I also read the following paragraph In order to get the correct matrix elements, the files case.vectorso[up|dn] have to be used. For that purpose the following procedure is recommended: I run SCF cycle: run[sp] lapw -so I generate a fine k-mesh for the optics part: x kgen [-so (if case.ksym has been created by symmetso) ] I change TOT to FERMI in case.in2c I execute run[sp] lapw -so -s lapw1 -e lcore with this fine k-mesh I run optic: x opticc -so [-up] I run joint: x joint [-up] I run kram: x kram [-up] It seems the immediately above procedure should also be applicable to the non-spin polarized case but with spin-orbit coupling. I am confused here and very much appreciate a clarification. 2/ Another question: Does the current "OPTICS" support the LDA+U? Thanks, Jianxin -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20101014/02999020/attachment.htm>