[Wien] generalized regular k-point grids

Pavel Ondračka pavel.ondracka at email.cz
Thu Oct 14 14:52:07 CEST 2021


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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