[Wien] problem with the command addjoint-updn_lapw

prasad jayasena prasad.j86 at yahoo.com
Tue Aug 15 16:06:20 CEST 2017


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 -upx 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 JPhD CandidateUniversity of Regina
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