Re: [Wien] Spin-Orbit Initialization through w2web

Are you using 11.1a [http://www.wien2k.at/reg_user/updates/]? I don't know if the bug exist in a 11.1 version before 11.1.a: http://zeus.theochem.tuwien.ac.at/pipermail/wien/2010-June/013240.html On 4/28/2013 4:32 AM, Ghosh SUDDHASATTWA wrote: Dear Wien2k users, This is not a querie actually b

Re: [Wien] stop calculation

27.04.2013 14:17, Karima Karim wrote: :ENERGY convergence: 0 0.0001 .01566078 cycle 11 (Wed Apr 24 04:14:39 CET 2013) (70/89 to go) lapw0 (04:14:40) 34.1u 2.6s 31:18.12 1.9% 0+0k 842304+25464io 15350pf+0w lapw1 -up(04:46:15) 627.2u 27.9s 8:19:49.15 2.1%

[Wien] Spin-Orbit Initialization through w2web

Dear Wien2k users, This is not a querie actually but an observation. I usually initialize initso_lapw through command line, but this time I did the initialization (spin-orbit) for a P1 lattice with spin-polarized case through w2web just as an exercise. I had already completed a successful run for