Re: [Wien] Beween non spin polarized and spin polarized calculations

i'm  using hf hybrid functional i tryed to do minimisation MSR1 but i cant get convergence what is the solution in your opinion ??   thank in advance  Le dimanche 17 novembre 2019 à 18:36:12 UTC+1, Abderrahmane Reggad a écrit : Thanks xavier for the interesting article and useful infor

Re: [Wien] Beween non spin polarized and spin polarized calculations

Without more information it is hard to say anything. Try MSEC3? _ Professor Laurence Marks "Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi www.numis.northwestern.edu On Wed, Nov 20, 2019, 07:41 djamel slamnia wrote: > i'm us

Re: [Wien] Beween non spin polarized and spin polarized calculations

If you are trying to do an optimization of atom positions, then you can not do it with hybrid functional (-hf option) because the forces are not implemented for hybrid functionals. From: Wien on behalf of djamel slamnia Sent: Wednesday, November 20, 2019 2:41