[Wien] Error in Fermi surface for GGA+U+SOC calculations

[Gavin Abo]

Does your structure for this SO+U case allow a shifted k-mesh [1]? If 
so, make sure during "x kgen" that you selected the non-shifted k-mesh 
as the XCrySDen website [2] says:

"File-->Open WIEN2k ...-->Fermi Surface Pops-up a task window for Fermi 
surface creation. After several steps the Fermi surface is hopefully 
drawn as 3D isosurface. This feature is EXPERIMENTAL, please be careful 
!!! So far it was tested on a few spin non-polarized and spin-polarized 
systems. (Currently the *shift of the k-mesh is not allowed*.)"

As I recall, serial case.outputso file used with the XCrySDen fermi 
surface program ran fine [3].  So likely it will run fine too when the 
parallel outputso files are combined:

cat case.outputso_1 case.outputso_2 ... > case.output1up

Previously, you mentioned that SO (without U) ran fine.  I would 
anticipate differences in values in the files, but likely formatting of 
the files would be the same.  Have you compared the formatting of 
case.output1up file between the SO (without U) and SO+U calculations.  
Any differences?

XCrySDen 1.5.60 might have to patched if you are using too many k-points 
or bands [5, 6].

Any error messages in the file case.outputbaup?

If you need further help, can you send a link to the SO+U files for the 
case below to the mailing list (or to my personal email)?  I believe at 
least the files case.struct, case.klist, case.clmdn, case.outputkgen, 
and case.output1up are needed to open and execute "Render Fermi Surface" 
in XCrySDen.

[1] http://susi.theochem.tuwien.ac.at/reg_user/faq/kgen.html
[2] http://www.xcrysden.org/doc/wien.html#fermi
[3] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg02058.html
[4] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17831.html
[5] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15219.html
[6] http://www.democritos.it/pipermail/xcrysden/2015-October/001753.html

On 8/13/2018 11:14 AM, Anup Shakya wrote:
> Dear Prof. Blaha,
>
> Sorry to disturb you again. I have followed all the steps as suggested 
> by you.
>
> x lapw1 -up -p
> x lapw1 -dn -p
> x lapwso -orb -up -p
>
> I have concatenated all the case.output files into a single file 
> case.output1up
> then performed x lapw2 -so -fermi -up -p, opened xcrysden and clicked 
> Render Fermi surface. I still get an error
>
> ERROR: while executing exec/usr/lib/xcrysden/wn_readbakgen bakgen.def
>
> I created a new directory and performed the calculations from scratch 
> again but still the error persists. I have done non magnetic GGA+SOC+U 
> calculations. Does the command change for this type of calculations.
>
>
> I would be grateful to you if you could suggest me where I went wrong. 
> I did search the previous posts but its not helpful for this problem.
>
> Anup Pradhan Sakhya
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