[Pw_forum] e-ph
Ali Tavana
anavat_ila at yahoo.com
Tue Apr 7 09:27:05 CEST 2009
Dear all,
Does somebody know the reason of following error in e-ph calculations (when q!=0)? It is not so trivial as I have tested many solutions and I am sure every thing in input files is OK.
----------------------------------------------------------------------------------------------------------
Mode symmetry, C_2h (2/m) point group:
omega( 1 - 1) = -42.4 [cm-1] --> A_g
omega( 2 - 2) = 54.7 [cm-1] --> ?
omega( 2 - 2) = 54.7 [cm-1] --> 0B_g
omega( 2 - 2) = 54.7 [cm-1] --> ?
omega( 2 - 2) = 54.7 [cm-1] --> A_u
omega( 3 - 3) = 57.7 [cm-1] --> ?
omega( 3 - 3) = 57.7 [cm-1] --> B_g
omega( 3 - 3) = 57.7 [cm-1] --> ?
omega( 3 - 3) = 57.7 [cm-1] --> 0A_u
omega( 4 - 4) = 87.0 [cm-1] --> B_u
omega( 5 - 5) = 112.0 [cm-1] --> ?
omega( 5 - 5) = 112.0 [cm-1] --> A_g
omega( 5 - 5) = 112.0 [cm-1] --> ?
omega( 5 - 5) = 112.0 [cm-1] --> 0B_u
omega( 6 - 6) = 122.1 [cm-1] --> ?
omega( 6 - 6) = 122.1 [cm-1] --> 0A_g
omega( 6 - 6) = 122.1 [cm-1] --> ?
omega( 6 - 6) = 122.1 [cm-1] --> B_u
omega( 7 - 7) = 156.0 [cm-1] --> B_u
omega( 8 - 8) = 172.2 [cm-1] --> A_u
omega( 9 - 9) = 175.2 [cm-1] --> A_g
omega( 10 - 10) = 175.8 [cm-1] --> B_u
omega( 11 - 11) = 192.2 [cm-1] --> ?
omega( 11 - 11) = 192.2 [cm-1] --> B_g
omega( 11 - 11) = 192.2 [cm-1] --> ?
omega( 11 - 11) = 192.2 [cm-1] --> 0A_u
omega( 12 - 12) = 204.8 [cm-1] --> A_u
omega( 13 - 13) = 274.3 [cm-1] --> B_u
omega( 14 - 14) = 287.1 [cm-1] --> B_g
omega( 15 - 15) = 289.4 [cm-1] --> ?
omega( 15 - 15) = 289.4 [cm-1] --> A_g
omega( 15 - 15) = 289.4 [cm-1] --> ?
omega( 15 - 15) = 289.4 [cm-1] --> 0B_u
omega( 16 - 16) = 291.9 [cm-1] --> B_u
omega( 17 - 17) = 339.3 [cm-1] --> B_u
omega( 18 - 18) = 410.7 [cm-1] --> ?
omega( 18 - 18) = 410.7 [cm-1] --> A_g
omega( 18 - 18) = 410.7 [cm-1] --> ?
omega( 18 - 18) = 410.7 [cm-1] --> 0B_u
omega( 19 - 19) = 436.0 [cm-1] --> B_u
omega( 20 - 20) = 583.9 [cm-1] --> A_g
omega( 21 - 21) = 693.7 [cm-1] --> A_u
**************************************************************************
electron-phonon interaction ...
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
from lint : error # 38
cannot remap grid on k-point list
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20090407/396db425/attachment.html>
More information about the users
mailing list