Re: [Wien] problem with the command addjoint-updn_lapw
Dear Prof. Abo Thank you very much Prasad J.. On Tuesday, August 15, 2017 8:39 PM, Gavin Abo 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 ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] problem with the command addjoint-updn_lapw
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 ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] problem with the command addjoint-updn_lapw
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 ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
