Dear Prof. Abo
Thank you very much
Prasad J..
On Tuesday, August 15, 2017 8:39 PM, Gavin Abo <gs...@crimson.ua.edu> wrote:
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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