[QE-users] k-point algorithm is not tested yet turbo davidson

[Abhirup Patra]

Hello,

I am trying to use turbo_davidson starting from a SCF calculation using PBE
without smearing and spin-polarization. This system is a non-metal with
bandgap of 2.6 eV. I gave uniform k-mesh as follows for the bcc structure
with lattice constant of 10.34 angstrom.

 K_POINTS {crystal_b}
 9
0.0 0.0 0.0 0
0.0 -0.5 0.0 0
0.0 -0.5 0.5 0
0.5 -0.5 0.5 0
0.5 -0.5 0.0 0
0.5 0.0 0.0 0
0.0 0.0 0.0 0
0.0 0.0 0.5 0
0.5 0.0 0.5 0

&lr_input
    prefix = 'pristine_pbe'
    outdir = './'
!    wfcdir = './'
/
&lr_dav
  num_eign = 35,
  num_init = 70,
  num_basis_max = 200,
  start = 0.0d0
  finish = 3.5d0
  step = 0.001d0
  broadening = 0.005d0
/

However, I am getting the following error:

     Error in routine lr_readin (1):
     k-point algorithm is not tested yet

I am wondering if there is a simple way out to this problem other than
explicitly testing different k mesh combinations.

Best,
Abhirup
-------------------------------------------------------------------------------------------------------------------------------------
Abhirup Patra
Postdoctoral Research Fellow
Department of Chemistry
University of Pennsylvania
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