[Pw_forum] specify correct q-point grid!

[陳 少華]

Dear forum's members,

I do an el-ph calculation.
The error message is
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     task #         0
     from matdyn : error #         1
     specify correct q-point grid!
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

So I examine the  espresso-4.0.3/PH/matdyn.f90
...
IF (dos) THEN
        IF (nk1 < 1 .OR. nk2 < 1 .OR. nk3 < 1) &
             CALL errore  ('matdyn','specify correct q-point grid!',1)
        ntetra = 6 * nk1 * nk2 * nk3
...

And I set

K_POINTS {automatic}
12 12 8 0 0 0           ( in scf.in )

  nq1=3, nq2=3, nq3=2    ( in elph.in )

I don't know why that error message show up and how to solve it ?

Thanks in advance
Max
Candidate of PhD
Physics department, National Taiwan University, Taipei, Taiwan


P.S. cat *.dyn0

   3   3   2
   6
   0.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
   0.000000000000000E+00   0.000000000000000E+00  -0.337153960894342E+00
   0.000000000000000E+00   0.338170830884862E+00   0.000000000000000E+00
   0.000000000000000E+00   0.338170830884862E+00  -0.337153960894342E+00
   0.338170830884862E+00   0.338170830884862E+00   0.000000000000000E+00
   0.338170830884862E+00   0.338170830884862E+00  -0.337153960894342E+00





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