[Wien] problem with the command addjoint-updn_lapw

[Gavin Abo]

http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg07551.html

On 8/15/2017 8:06 AM, prasad jayasena wrote:
> Dear wien2k experts
>
> I am trying to calculate the optical absorption spectrum of my sample. 
> I completed the SCF run with hubbard-U and spin orbital coupling in a 
> parallel calculation. Then I performed the below through terminal
> x lapw1 -p -up -orb
> x lapw1 -p -dn -orb
> x lapwso -p -up -orb
> x lapw2 -p -so -fermi -up
> x lapw2 -p -so -fermi -dn
> x lcore -up
> x lcore -dn
> x opticc -p -so -up
> x joint -up
>
> But then when I run  "addjoint-updn_lapw" it is giving me  "The 
> required files case.jointup/dn are not present (or empty). Exit"
>
> However I am not sure whether I need to do that step. because in the 
> userguide it is not there and the comment for optic/joint/ kram is " 
> Note: In spin-polarized cases with spin-orbit only one call to optic, 
> joint and/or kram (either up or down) is necessary, since the spins 
> are not independent any more and both vector-files are used at the 
> same time."
>
> But I thought to run addjoint-updn_lapw because it is in the w2web 
> calculation. However if i run x kram -up after x joint -up (skipping 
> adjoint-updn_lapw) it creates case.absorbup epsilup reflectivityup ant 
> etc.
>
>
> Can someone please answer me whether the adjoint-updn_lapw is not 
> required in the SO calculation.? Thank you in advance.
>
> Prasad J
> PhD Candidate
> University of Regina
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