Re: [Wien] Is there an effect of SO on the ground state

In the way of a comment I only can repeat what has been explained several times in this mailing list: Take care to calculate all energies you want to compare with exactly the same parameters: same structural unit cell, same number of k-vectors, same Rkmax etc. and be careful to check that conv

Re: [Wien] Inaccurate Tetra integration

So...no fix (sigh)? No integration should go so badly wrong On Tue, Nov 1, 2016 at 7:58 AM, Peter Blaha wrote: > I would not use TETRA for a 2D BZ (a mesh with "1"). The 3D tetrahedra > collapse to triangles and this leads to degeneracy and problems. > > Am 01.11.2016 um 13:50 schrieb Lauren

Re: [Wien] Inaccurate Tetra integration

I would not use TETRA for a 2D BZ (a mesh with "1"). The 3D tetrahedra collapse to triangles and this leads to degeneracy and problems. Am 01.11.2016 um 13:50 schrieb Laurence Marks: I am continually running in to unacceptably large errors in the TETRA integration, e.g. RESULT OF INTEGRATION:

[Wien] Inaccurate Tetra integration

I am continually running in to unacceptably large errors in the TETRA integration, e.g. RESULT OF INTEGRATION: 2856.04291; SHOULD BE: 2856.0 It is a large cell of 63.8 x 7.98 x 127.43, pmm with a shifted 2x8x1 mesh. I am using TETRA0.0001 which for a bit seemed to help with MSR1a, but