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

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

[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

[Wien] O2 in triplet state?

Dear Users, Could you please advice me whether below *.inst form O2 in triplet state? three e- in dn and one e- in up state? O He 3  2,-1,1.0  N 2,-1,1.0  N 2, 1,1.0  N 2, 1,1.0  N 2,-2,2.0  N 2,-2,0.0  N END of input (instgen_lapw) Thanks and best regards, Chin S.