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

[Tran, Fabien]

One correction: there is no -band option for lapwso (no klist file is read by lapwso):
x lapw1 -up -band
x lapw1 -dn -band
x lapwso -up -orb
x spaghetti -up -so

I overlooked the problem of missing case.in1c​. Maybe it is due because you did not accept the new struct file?
If this does not help, you can send the case.struct file such that we can try.


From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of Zhu, Jianxin <jxzhu at lanl.gov>
Sent: Thursday, April 23, 2020 4:43 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] [EXTERNAL] case.in1c missing for a centrosymmetric case doing U+SO
  

Hi, 
 
As Fabien mentioned, for SOC+U, you should not run
"lapw1 -up -band -orb -so" . Instead, you have a few steps
lapw1 -up -band
lapw1 -dn -band
lapwso -up -orb -band
 
That is, you add the orb option to the lapwso step.
 
For in1c file, if you can run through runsp_lapw -so -orb etc., you can check if the option -c is on for the lapw1 step. 
Of course, if the system has the inversion symmetry after you accept the struct file from init_so_lapw for spin polarized case, you can still check that file to see if that file shows the breaking of inversion symmetry. 
 
 

From:  Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of Luc Fruchter <luc.fruchter at u-psud.fr>
Reply-To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
Date: Thursday, April 23, 2020 at 8:25 AM
To: "wien at zeus.theochem.tuwien.ac.at" <wien at zeus.theochem.tuwien.ac.at>
Subject: [EXTERNAL] [Wien] case.in1c missing for a centrosymmetric case doing U+SO
 
 
 >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). Thanks for rectifying (you probably mean 'adds SO'). I should have written for the actual scheme"lapw1 -up -band -orb -so" which may be, from U.G. program flow in p.44, has lapw1 call lapwso by itself ?Still, I do not understand this requirement for case.in1c file from lapw1 ?