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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