[Pw_forum] cannot remap grid on k-point list

Ali Tavana anavat_ila at yahoo.com
Mon Mar 30 16:16:59 CEST 2009


Dear all,
I am sorry to discuss this simple problem here. When I want to calculate the e-ph coupling, after the calculation finishes for the q=(0,0,0) point, for the next q point it cannot perfectly output (or maybe determine!) the modes and in input file I get something like this:
  
     omega( 10 - 10) =        190.8  [cm-1]   --> B_u
     omega( 11 - 11) =        197.8  [cm-1]   -->   ?
     omega( 11 - 11) =        197.8  [cm-1]   --> B_g
     omega( 11 - 11) =        197.8  [cm-1]   -->   ?
     omega( 11 - 11) =        197.8  [cm-1]   -->   0A_u
     omega( 12 - 12) =        212.6  [cm-1]   --> A_u
     omega( 13 - 13) =        276.6  [cm-1]   --> B_u
     omega( 14 - 14) =        280.7  [cm-1]   -->   ?
     omega( 14 - 14) =        280.7  [cm-1]   --> A_g

and then the program stops and gives the error:

from lint : error #        38
cannot remap grid on k-point list

Stop 2
----------------------------------------------------------------------

I have tried k meshes as dense as (100 100 25)!!  (for higher meshes!! program stops by the error too many k points) as somebody told me that may be because of not enough dense k mesh (my q mesh is (8,8,2)) but the error still exist! I also tried the new CVS version and nothing changed. I have rechecked the input files more than hundred  time  and  I am sure there is every thing ok. Can any body help me?
Thank you very much,

Ali Tavana
Atomistid Modelling and Design of Materials,
University of Leoben, Austria





      
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