[QE-users] epw erro size mismatch

王绍菲 wangshaofei at ihep.ac.cn
Thu Jul 22 02:15:39 CEST 2021


i have tried epw to calculate the elph interaction.

i used 8*8*8 kpoints and 4*4*4 qpoints for scf and ph calculation.

kmesh.pl was used to produce the kmesh for the nscf calculation (8*8*8).

phonon was calculated at each points seperately,the correct phonon band is also appear.

when i subbmited the epw.in, i got the erros:

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     task #         3
     from calbec : error #         3
     size mismatch
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

the k and q mesh used to calculate the elph are:

  nkf1        = 80
  nkf2        = 80
  nkf3        = 80
  nqf1        = 40
  nqf2        = 40
  nqf3        = 40
  nk1         = 8
  nk2         = 8
  nk3         = 8
  nq1         = 4
  nq2         = 4
  nq3         = 4

i make sure that i use the same nk, nq, and conv_thr =  1.0d-16, in all the calulations.

how can i do to fix this problemes.

Hoping to recive your message.

Thanks alot!
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