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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