[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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20090330/9b121603/attachment.html>
More information about the users
mailing list