[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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