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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