Re: [Wien] Mixer surprise when using PBE0 hybrid on-site functional

No, I did NOT do any constrains. runsp -orb save_lapw ... runsp -eece absolutely no convergence problems !!! PS: My current ifort version (2016.3.210) fails to compile lapwdm properly. It over-optimizes even with -O1. Had to use -O0, otherwise I got runtime errors. On 01/23/2017 08:08 AM,

Re: [Wien] Mixer surprise when using PBE0 hybrid on-site functional

Thank you Peter for your reply. I had no doubt that it was possible to converge the calculation using such strategy. My point was that such calculation was easy to converge starting from the scratch, directly using PBE0 and without constraining the total magnetic moment of the unit cell. At

Re: [Wien] Mixer surprise when using PBE0 hybrid on-site functional

Sorry, but I cannot reproduce this. Starting from a converged GGA+U calculation, -eece converges smoothly, keeps the :mmt at 8 uB and a reasonable gap of 1.6 eV and :MV goes to 10-4. (quick test with few k-points and rkmax only 6.5) Am 20.01.2017 um 22:16 schrieb Laurence Marks: I can