<table cellspacing="0" cellpadding="0" border="0" ><tr><td valign="top" style="font: inherit;">Dear all,<br><br>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.<br>----------------------------------------------------------------------------------------------------------<br> Mode symmetry, C_2h (2/m) point group:<br><br> omega( 1 - 1) = -42.4 [cm-1] --> A_g <br> omega( 2 - 2) = 54.7 [cm-1] --> ?<br> omega( 2 - 2)
= 54.7 [cm-1] --> 0B_g <br> omega( 2 - 2) = 54.7 [cm-1] --> ?<br> omega( 2 - 2) = 54.7 [cm-1] --> A_u <br> omega( 3 - 3) = 57.7 [cm-1] --> ?<br> omega( 3 - 3) = 57.7 [cm-1] -->
B_g <br> omega( 3 - 3) = 57.7 [cm-1] --> ?<br> omega( 3 - 3) = 57.7 [cm-1] --> 0A_u <br> omega( 4 - 4) = 87.0 [cm-1] --> B_u <br> omega( 5 - 5) = 112.0 [cm-1] --> ?<br> omega( 5 - 5)
= 112.0 [cm-1] --> A_g <br> omega( 5 - 5) = 112.0 [cm-1] --> ?<br> omega( 5 - 5) = 112.0 [cm-1] --> 0B_u <br> omega( 6 - 6) = 122.1 [cm-1] --> ?<br> omega( 6 - 6) = 122.1 [cm-1] --> 0A_g
<br> omega( 6 - 6) = 122.1 [cm-1] --> ?<br> omega( 6 - 6) = 122.1 [cm-1] --> B_u <br> omega( 7 - 7) = 156.0 [cm-1] --> B_u <br> omega( 8 - 8) = 172.2 [cm-1] --> A_u <br> omega( 9 - 9) = 175.2
[cm-1] --> A_g <br> omega( 10 - 10) = 175.8 [cm-1] --> B_u <br> omega( 11 - 11) = 192.2 [cm-1] --> ?<br> omega( 11 - 11) = 192.2 [cm-1] --> B_g <br> omega( 11 - 11) = 192.2 [cm-1] --> ?<br> omega( 11 - 11) = 192.2 [cm-1]
--> 0A_u <br> omega( 12 - 12) = 204.8 [cm-1] --> A_u <br> omega( 13 - 13) = 274.3 [cm-1] --> B_u <br> omega( 14 - 14) = 287.1 [cm-1] --> B_g <br> omega( 15 - 15) = 289.4 [cm-1] --> ?<br> omega( 15 - 15)
= 289.4 [cm-1] --> A_g <br> omega( 15 - 15) = 289.4 [cm-1] --> ?<br> omega( 15 - 15) = 289.4 [cm-1] --> 0B_u <br> omega( 16 - 16) = 291.9 [cm-1] --> B_u <br> omega( 17 - 17) = 339.3 [cm-1] -->
B_u <br> omega( 18 - 18) = 410.7 [cm-1] --> ?<br> omega( 18 - 18) = 410.7 [cm-1] --> A_g <br> omega( 18 - 18) = 410.7 [cm-1] --> ?<br> omega( 18 - 18) = 410.7 [cm-1] --> 0B_u <br> omega( 19 - 19) = 436.0 [cm-1] -->
B_u <br> omega( 20 - 20) = 583.9 [cm-1] --> A_g <br> omega( 21 - 21) = 693.7 [cm-1] --> A_u <br><br> **************************************************************************<br> electron-phonon interaction ...<br><br><br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> from lint : error # 38<br> cannot remap grid on k-point
list<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br><br> stopping ...<br><br><br></td></tr></table><br>