[Pw_forum] Reg: q is not a vector in the dense grid.

[Peram sreenivasa reddy]

Dear Pwscf,


In my phonon calculations i got some error.

For nq1=2, nq2=2, nq3=2 and nq1=4, nq2=4, nq3=4 i did not get any errors.

But for nq1=6, nq2=6, nq3=6 grid i got the bellow error.

Diagonalizing the dynamical matrix

     q = (   -0.166666667   0.166666667  -0.166666667 )

 **************************************************************************
     omega( 1) =       1.218152 [THz] =      40.633179 [cm-1]
     omega( 2) =       1.218152 [THz] =      40.633179 [cm-1]
     omega( 3) =       2.760322 [THz] =      92.074433 [cm-1]
     omega( 4) =       3.157206 [THz] =     105.313054 [cm-1]
     omega( 5) =       3.157206 [THz] =     105.313054 [cm-1]
     omega( 6) =       3.160843 [THz] =     105.434373 [cm-1]
     omega( 7) =       6.119555 [THz] =     204.126381 [cm-1]
     omega( 8) =       6.129602 [THz] =     204.461528 [cm-1]
     omega( 9) =       6.129602 [THz] =     204.461528 [cm-1]
     omega(10) =       9.495441 [THz] =     316.733825 [cm-1]
     omega(11) =       9.521102 [THz] =     317.589790 [cm-1]
     omega(12) =       9.521102 [THz] =     317.589790 [cm-1]
 **************************************************************************

     Mode symmetry, C_3v (3m)   point group:

     omega(  1 -  2) =         40.6  [cm-1]   --> E    L_3
     omega(  3 -  3) =         92.1  [cm-1]   --> A_1  L_1
     omega(  4 -  5) =        105.3  [cm-1]   --> E    L_3
     omega(  6 -  6) =        105.4  [cm-1]   --> A_1  L_1
     omega(  7 -  7) =        204.1  [cm-1]   --> A_1  L_1
     omega(  8 -  9) =        204.5  [cm-1]   --> E    L_3
     omega( 10 - 10) =        316.7  [cm-1]   --> A_1  L_1
     omega( 11 - 12) =        317.6  [cm-1]   --> E    L_3

 **************************************************************************
     electron-phonon interaction  ...


 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from elphsum : error #         3
     q is not a vector in the dense grid
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from elphsum : error #         3
     q is not a vector in the dense grid
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

This error came after completing my first q point.


Is this q grid is correct for the given k points mesh?

Is it better to increase it to nq1=8, nq2=8, nq3=8. ?

Thank you very much in advance.







-- 
*P.V.SREENIVASA REDDY*

*Research ScholarDepartment of Physics *
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