[Wannier] Error in routine read_nnkp (1): |xaxis| < eps

Mortaza Aghtar meisam.a63 at gmail.com
Mon Dec 12 15:36:21 CET 2016


Dear all,

I am trying to calculate the MLWFs for a 2D BN sheet with 71 atoms after an
nscf calculation with PWSCF v.5.1.2. I have generated the nnkp file using
wannier program but when I use the pw2wannier90.x to read the pw functions
I get the error in the subject. In the following you see my win input file.


Best regards,

Mortaza



-- 
Mortaza Aghtar, Ph.D.

Ulm Universität
Institut für Theoretiche Physik
Albert-Einstein-Allee 11
89081 Ulm


----------------------------------------------------------------

num_bands        =   172
num_wann         =   172
num_iter         =  100

iprint           =    2
num_dump_cycles  =   10
num_print_cycles =   10

spinors = true

search_shells   = 200

!initial guess for the orbitals
begin projections
random
end projections

!! To write the Hamiltonian matrix
hr_plot = true

mp_grid  =  10 10 1

begin unit_cell_cart
bohr
 28.005739152   0.000000   0.000000
-14.002869576   24.253670249   0.000000
 0.000000   0.000000   42.008608728
end unit_cell_cart

begin atoms_cart
ang
...
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