Dear Davide: I have a tip to do band calculation for band with HSE hybrid functional. 1:do scf calculation on a regular k-mesh (for example 4*4*4) and save charge density and wavefunction. 2: write the k mesh by hand: Add additional k points to the regular k-mesh and set the weight of these k point to zero. 3: do scf calculation again.
You can find more information at here: http://blog.sina.com.cn/s/blog_5f15ead20100wpqr.html It is HSE band calculation procedure using VASP. On Sat, Jun 8, 2013 at 3:11 PM, Davide Tiana <d.tiana at bath.ac.uk> wrote: > Hello, > I need to perform an hybrid calculation on a 1D polymer. I managed to > make an optimisation but when I run the bands calc, pw complains > saying it can't perform a non-scf calc using hybrid. > is there any way to avoid this? I mean, is there a chance to have an > hybrid band strucutre? > > Cheers, > Davide > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -- ____________________________________ Hui Wang School of physics, Fudan University, Shanghai, China