[Wien] case.in1c missing for a centrosymmetric case doing U+SO

[Tran, Fabien]

Hi,

When SO is activated, this is lapwso (and not lapw1) which adds the U-potential to the Hamiltonian matrix (have a look at the file :log). So, for band structure it should be:

x lapw1 -band -up

x lapw1 -band -dn

x lapwso -up -orb?


________________________________
From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of Luc Fruchter <luc.fruchter at u-psud.fr>
Sent: Thursday, April 23, 2020 3:28 PM
To: wien at zeus.theochem.tuwien.ac.at
Subject: [Wien] case.in1c missing for a centrosymmetric case doing U+SO

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

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20200423/d9e8443a/attachment.html>