Re: [Wien] Improving k-mesh/RKMAX etc

Dear Prof. Marks, Thanks for your elaborations. These will be helpful. with regards, On Mon, 9 Aug 2021 at 19:25, Laurence Marks wrote: > This type of question has come up many times, so let me expand/clarify > what Peter said. > > In general, you can optimize positions

[Wien] Improving k-mesh/RKMAX etc

This type of question has come up many times, so let me expand/clarify what Peter said. In general, you can optimize positions and converge the density using a smaller number of k-points and also a smaller RKMAX. You then save this density and improve both the k-points and RKMAX, and sometimes

Re: [Wien] Fwd: Query about denser k-mesh for calculating more accurate total energy/unit cell

Ok Sir, thank you so much. On Mon, 9 Aug 2021 at 18:52, Peter Blaha wrote: > What do you mean by "can I wait for scf convergence with 4 k-points in a > new folder > > Even in a new folder: NEVER do an init_lapw > again, but always use the previous saved files. > > mkdir new > cd new >

[Wien] Fwd: Query about denser k-mesh for calculating more accurate total energy/unit cell

What do you mean by "can I wait for scf convergence with 4 k-points in a new folder Even in a new folder: NEVER do an init_lapw again, but always use the previous saved files. mkdir new cd new cp ../relaxed_4k-points.* . restore relaxed_4k-points x kgenwith better k-mesh