[Wien] Fwd: Attachement missing : Wien2k in parallel mode_error

Thanks Dr. Gavin, I have browsed through threads and found one by Dr. Subrata Jana related to wien2k in parallel mode. Downloaded the attachement shared by you. I will discuss with our IT facility expert. Thanks, A kumar -- Forwarded message -- From: Ashwani Kumar Date: Sun, Apr 2

Re: [Wien] O2 in triplet state?

This is the configuration for a spin-polarized O atom. And yes, this starting configuration will lead to the triplet state of O2 (when you perform spin-polarized calculations.) Am 22.04.2018 um 08:16 schrieb chin Sabsu: Dear Users, Could you please advice me whether below *.inst form O2 in

Re: [Wien] AFM calculations

Without SO: You can either use runafm (if you can figure out the correct symmetry operation which transforms spin-up into spin-dn atoms) OR runsp_lapw (takes twice as much cpu time, but is "simpler"). With SO you must use runsp. runafm does not support spin-orbit. Am 20.04.2018 um 13:24 schri