Dear all,
I have been trying to perform U+SO comptations on Sr2RhO4 to get a
bandstructure.
My scheme is the following:
Initialize spin-polarized case
init_orb_lapw -orb
init_so_lapw
runsp_lapw -orb -so
define case.klist_band
lapw1 -up -band -orb
lapw1 -dn -band -orb
put Fermi energy in case.scf
spaghetti -up -so
This works well for instance for ZnO, which does not have an inversion
symmetry (and so initialize a case.in1c file - see below).
For Sr2RhO4 (group 142, inversion present), symmetso in "init_so_lapw"
step will not detect symmetries others than group A or B, and so
proposes no change for the group (I assume I can keep the old
case.struct file when asked, but the other option makes no difference
for the error).
However, step lapw1 will stop, looking for case.inc1 file, that is as
for a case with no inversion symmetry (and this file is indeed not
present at this step). Probably some basic misunderstanding, but this
seems to be in contradiction with the case group symmetry after symmetso ?
Thanks for help
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