[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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