Hi,
Yes, WIEN2k is ready to accept any k-grid when using smearing methods,
however, you need to supply the proper weights.
I do not know what symmetry your cell has, but I can see only weights of
1, 2 and 4 ? Is this correct ?
It means you have only 4 symmetry operations for this cell ??
PS: Have you tried TEMP instead of TEMPS ? As far as I understand, TEMP
corrects towards zero Kelvin and should be compatible with TETRA. And of
course with a very small smearing parameter, TEMPS should go towards
TEMP --> TETRA (if the k-mesh is good enough).
PPS: Be aware of different coordinate systems for different lattices !
VASP and WIEN2k may eventually ?? specify the coordinates in different
coordinates (cartesian vs. fractions of (non-orthogonal) rec. lattice
vectors.
Peter Blaha
Am 10/14/21 um 2:52 PM schrieb Pavel Ondračka:
Dear Wien2k mailing list,
Is Wien2k ready for a general k-point grid or is some part of the code
assuming regular grid?
I was reading some papers about how the generalized regular k-point
grids have better efficiency over the standard Monkhorst-Pack ones...
For example this paper has also an implementation
https://msg.byu.edu/docs/papers/autoGR.pdf
It generates a k-point list in VASP KPOINTS format:
0.000000000000 0.000000000000 0.000000000000 1
-0.166666666667 0.166666666667 0.000000000000 2
-0.333333333333 0.333333333333 0.000000000000 2
0.500000000000 -0.500000000000 0.000000000000 1
0.062500000000 -0.020833333333 0.035714285714 4
-0.104166666667 0.145833333333 0.035714285714 4
-0.270833333333 0.312500000000 0.035714285714 4
.....
I just do the stupid thing and convert it to the .klist format by
multiplying with 1e9 and applying the proper formating, i.e.:
1 0 0 01000000000 1.0
2-166666666 166666666 01000000000 2.0
3-333333333 333333333 01000000000 2.0
4 500000000-500000000 01000000000 1.0
5 62500000 -20833333 357142851000000000 4.0
6-104166666 145833333 357142851000000000 4.0
7-270833333 312500000 357142851000000000 4.0
.....
Now everything seems to run OK at the first glance (lapw2 crashes with
TETRA ofc but TEMPS seems to be OK) but the energies are not so close
(I would expect that at very large number of k-points it should give
the same results as standard Wien2k MP grid), but there is a difference
of maybe 2mRy/atom. So I guess there is still something somewhere
missing for this to work?
Best regards
Pavel
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--
Peter Blaha, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 Email: peter.bl...@tuwien.ac.at
WWW: http://www.imc.tuwien.ac WIEN2k: http://www.wien2k.at
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