[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 ...





      
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