[Wannier] error with EPW
Elie M
elie.moujaes at hotmail.co.uk
Tue Oct 2 07:28:22 CEST 2012
Dear all,
I am trying to calculate the electron phonon coupling using EPW... I am trying to do a test for monographene with only 2 points in the phonon grid (Gamma point and another point). However when I am executing epw.x I am getting the error:
"%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
from wannierize : error # 1
inconsistent nscf and elph
k-grids
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping....
I am not sure what that means and how should the nscf and elph k grids be related? My input related to the grids is:
"
nk1
= 40
nk2
= 40 <----------------used in NSCF calculations in epw
nk3
= 1
nq1
= 2
nq2
= 2 <-----------------2 X 2 X 1 phonon grid used in ph.x
nq3
= 1
nkf1
=40
nkf2
=40 <-------------------electronic k grid for electron interpolation?
nkf3
=1
nqf1 =8
nqf2 =8 <-------------------phononic q grid for phonon interpolation
nqf3 =1
/
2 cartesian
0.0000000
0.0000000 0.0000000 0.0037500
0.0000000
-0.5773503 0.0000000 0.0012500"
Thank you very much
E MoujUniversity of NottsNG7 2RDUK
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