Error in routine createkmap (1): is this a uniform k-me

[liu xinbao]

When I employ the EPW calculation, I got this error as following

Code: Select all

     ===================================================================
     irreducible q point #    1
     ===================================================================

     Symmetries of small group of q: 12
          in addition sym. q -> -q+G:

     Number of q in the star =    1
     List of q in the star:
          1   0.000000000   0.000000000   0.000000000
     Imposing acoustic sum rule on the dynamical matrix

        q(    1 ) = (   0.0000000   0.0000000   0.0000000 )

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine createkmap (1):
     is this a uniform k-mesh?
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...

Since I have done the case without SOC and it run normally, so I change the 'nbnd' in the scf.in and nscf.in and the 'nbndsub' in the epw.in
then I check my input file with the example of pb(with SOC and without SOC).
Then I found I forgot to shift k-mesh, so I shift k-mesh with 1 1 1, but still get this error.
I want to ask that should I have to repeat DFPT calculation with shift k-mesh?

Best reagards,
Xinbao,

[roxana]

Hi,

This error will appear if the k-mesh in the nscf calculation is not uniform and is not G-centered. You don't need to recalculate the phonons.

Best,
Roxana

[liu xinbao]

Thank you for your reply, Roxana,
But I am a little confused about it since I generated the k-mesh in nscf calculation as the tutorial did, which was generated by kmesh.pl in the wannier90 folder, and I also set 'nosym=.t.' in nscf.in.
In my opinion, the k-mesh has been uniform and G-centered.
I also try

Code: Select all

KPOITNS (automatic) 8 8 8 1 1 1 

in nscf.in but get the same issue.
How can I generate well regulated k-mesh for nscf calculation.
The k-mesh generated by kmesh.pl is put down

Code: Select all

K_POINTS crystal
512
  0.00000000  0.00000000  0.00000000  1.953125e-03 
  0.00000000  0.00000000  0.12500000  1.953125e-03 
  0.00000000  0.00000000  0.25000000  1.953125e-03 
  0.00000000  0.00000000  0.37500000  1.953125e-03 
  0.00000000  0.00000000  0.50000000  1.953125e-03 
  0.00000000  0.00000000  0.62500000  1.953125e-03 
  0.00000000  0.00000000  0.75000000  1.953125e-03 
  0.00000000  0.00000000  0.87500000  1.953125e-03 
  0.00000000  0.12500000  0.00000000  1.953125e-03 
  0.00000000  0.12500000  0.12500000  1.953125e-03 
  0.00000000  0.12500000  0.25000000  1.953125e-03 
  0.00000000  0.12500000  0.37500000  1.953125e-03 
  0.00000000  0.12500000  0.50000000  1.953125e-03 
  0.00000000  0.12500000  0.62500000  1.953125e-03 
  0.00000000  0.12500000  0.75000000  1.953125e-03 
  0.00000000  0.12500000  0.87500000  1.953125e-03 
  0.00000000  0.25000000  0.00000000  1.953125e-03 
  0.00000000  0.25000000  0.12500000  1.953125e-03 
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  0.00000000  0.37500000  0.87500000  1.953125e-03 
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  0.00000000  0.50000000  0.62500000  1.953125e-03 
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  0.37500000  0.12500000  0.62500000  1.953125e-03 
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  0.37500000  0.12500000  0.87500000  1.953125e-03 
  0.37500000  0.25000000  0.00000000  1.953125e-03 
  0.37500000  0.25000000  0.12500000  1.953125e-03 
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  0.50000000  0.50000000  0.62500000  1.953125e-03 
  0.50000000  0.50000000  0.75000000  1.953125e-03 
  0.50000000  0.50000000  0.87500000  1.953125e-03 
  0.50000000  0.62500000  0.00000000  1.953125e-03 
  0.50000000  0.62500000  0.12500000  1.953125e-03 
  0.50000000  0.62500000  0.25000000  1.953125e-03 
  0.50000000  0.62500000  0.37500000  1.953125e-03 
  0.50000000  0.62500000  0.50000000  1.953125e-03 
  0.50000000  0.62500000  0.62500000  1.953125e-03 
  0.50000000  0.62500000  0.75000000  1.953125e-03 
  0.50000000  0.62500000  0.87500000  1.953125e-03 
  0.50000000  0.75000000  0.00000000  1.953125e-03 
  0.50000000  0.75000000  0.12500000  1.953125e-03 
  0.50000000  0.75000000  0.25000000  1.953125e-03 
  0.50000000  0.75000000  0.37500000  1.953125e-03 
  0.50000000  0.75000000  0.50000000  1.953125e-03 
  0.50000000  0.75000000  0.62500000  1.953125e-03 
  0.50000000  0.75000000  0.75000000  1.953125e-03 
  0.50000000  0.75000000  0.87500000  1.953125e-03 
  0.50000000  0.87500000  0.00000000  1.953125e-03 
  0.50000000  0.87500000  0.12500000  1.953125e-03 
  0.50000000  0.87500000  0.25000000  1.953125e-03 
  0.50000000  0.87500000  0.37500000  1.953125e-03 
  0.50000000  0.87500000  0.50000000  1.953125e-03 
  0.50000000  0.87500000  0.62500000  1.953125e-03 
  0.50000000  0.87500000  0.75000000  1.953125e-03 
  0.50000000  0.87500000  0.87500000  1.953125e-03 
  0.62500000  0.00000000  0.00000000  1.953125e-03 
  0.62500000  0.00000000  0.12500000  1.953125e-03 
  0.62500000  0.00000000  0.25000000  1.953125e-03 
  0.62500000  0.00000000  0.37500000  1.953125e-03 
  0.62500000  0.00000000  0.50000000  1.953125e-03 
  0.62500000  0.00000000  0.62500000  1.953125e-03 
  0.62500000  0.00000000  0.75000000  1.953125e-03 
  0.62500000  0.00000000  0.87500000  1.953125e-03 
  0.62500000  0.12500000  0.00000000  1.953125e-03 
  0.62500000  0.12500000  0.12500000  1.953125e-03 
  0.62500000  0.12500000  0.25000000  1.953125e-03 
  0.62500000  0.12500000  0.37500000  1.953125e-03 
  0.62500000  0.12500000  0.50000000  1.953125e-03 
  0.62500000  0.12500000  0.62500000  1.953125e-03 
  0.62500000  0.12500000  0.75000000  1.953125e-03 
  0.62500000  0.12500000  0.87500000  1.953125e-03 
  0.62500000  0.25000000  0.00000000  1.953125e-03 
  0.62500000  0.25000000  0.12500000  1.953125e-03 
  0.62500000  0.25000000  0.25000000  1.953125e-03 
  0.62500000  0.25000000  0.37500000  1.953125e-03 
  0.62500000  0.25000000  0.50000000  1.953125e-03 
  0.62500000  0.25000000  0.62500000  1.953125e-03 
  0.62500000  0.25000000  0.75000000  1.953125e-03 
  0.62500000  0.25000000  0.87500000  1.953125e-03 
  0.62500000  0.37500000  0.00000000  1.953125e-03 
  0.62500000  0.37500000  0.12500000  1.953125e-03 
  0.62500000  0.37500000  0.25000000  1.953125e-03 
  0.62500000  0.37500000  0.37500000  1.953125e-03 
  0.62500000  0.37500000  0.50000000  1.953125e-03 
  0.62500000  0.37500000  0.62500000  1.953125e-03 
  0.62500000  0.37500000  0.75000000  1.953125e-03 
  0.62500000  0.37500000  0.87500000  1.953125e-03 
  0.62500000  0.50000000  0.00000000  1.953125e-03 
  0.62500000  0.50000000  0.12500000  1.953125e-03 
  0.62500000  0.50000000  0.25000000  1.953125e-03 
  0.62500000  0.50000000  0.37500000  1.953125e-03 
  0.62500000  0.50000000  0.50000000  1.953125e-03 
  0.62500000  0.50000000  0.62500000  1.953125e-03 
  0.62500000  0.50000000  0.75000000  1.953125e-03 
  0.62500000  0.50000000  0.87500000  1.953125e-03 
  0.62500000  0.62500000  0.00000000  1.953125e-03 
  0.62500000  0.62500000  0.12500000  1.953125e-03 
  0.62500000  0.62500000  0.25000000  1.953125e-03 
  0.62500000  0.62500000  0.37500000  1.953125e-03 
  0.62500000  0.62500000  0.50000000  1.953125e-03 
  0.62500000  0.62500000  0.62500000  1.953125e-03 
  0.62500000  0.62500000  0.75000000  1.953125e-03 
  0.62500000  0.62500000  0.87500000  1.953125e-03 
  0.62500000  0.75000000  0.00000000  1.953125e-03 
  0.62500000  0.75000000  0.12500000  1.953125e-03 
  0.62500000  0.75000000  0.25000000  1.953125e-03 
  0.62500000  0.75000000  0.37500000  1.953125e-03 
  0.62500000  0.75000000  0.50000000  1.953125e-03 
  0.62500000  0.75000000  0.62500000  1.953125e-03 
  0.62500000  0.75000000  0.75000000  1.953125e-03 
  0.62500000  0.75000000  0.87500000  1.953125e-03 
  0.62500000  0.87500000  0.00000000  1.953125e-03 
  0.62500000  0.87500000  0.12500000  1.953125e-03 
  0.62500000  0.87500000  0.25000000  1.953125e-03 
  0.62500000  0.87500000  0.37500000  1.953125e-03 
  0.62500000  0.87500000  0.50000000  1.953125e-03 
  0.62500000  0.87500000  0.62500000  1.953125e-03 
  0.62500000  0.87500000  0.75000000  1.953125e-03 
  0.62500000  0.87500000  0.87500000  1.953125e-03 
  0.75000000  0.00000000  0.00000000  1.953125e-03 
  0.75000000  0.00000000  0.12500000  1.953125e-03 
  0.75000000  0.00000000  0.25000000  1.953125e-03 
  0.75000000  0.00000000  0.37500000  1.953125e-03 
  0.75000000  0.00000000  0.50000000  1.953125e-03 
  0.75000000  0.00000000  0.62500000  1.953125e-03 
  0.75000000  0.00000000  0.75000000  1.953125e-03 
  0.75000000  0.00000000  0.87500000  1.953125e-03 
  0.75000000  0.12500000  0.00000000  1.953125e-03 
  0.75000000  0.12500000  0.12500000  1.953125e-03 
  0.75000000  0.12500000  0.25000000  1.953125e-03 
  0.75000000  0.12500000  0.37500000  1.953125e-03 
  0.75000000  0.12500000  0.50000000  1.953125e-03 
  0.75000000  0.12500000  0.62500000  1.953125e-03 
  0.75000000  0.12500000  0.75000000  1.953125e-03 
  0.75000000  0.12500000  0.87500000  1.953125e-03 
  0.75000000  0.25000000  0.00000000  1.953125e-03 
  0.75000000  0.25000000  0.12500000  1.953125e-03 
  0.75000000  0.25000000  0.25000000  1.953125e-03 
  0.75000000  0.25000000  0.37500000  1.953125e-03 
  0.75000000  0.25000000  0.50000000  1.953125e-03 
  0.75000000  0.25000000  0.62500000  1.953125e-03 
  0.75000000  0.25000000  0.75000000  1.953125e-03 
  0.75000000  0.25000000  0.87500000  1.953125e-03 
  0.75000000  0.37500000  0.00000000  1.953125e-03 
  0.75000000  0.37500000  0.12500000  1.953125e-03 
  0.75000000  0.37500000  0.25000000  1.953125e-03 
  0.75000000  0.37500000  0.37500000  1.953125e-03 
  0.75000000  0.37500000  0.50000000  1.953125e-03 
  0.75000000  0.37500000  0.62500000  1.953125e-03 
  0.75000000  0.37500000  0.75000000  1.953125e-03 
  0.75000000  0.37500000  0.87500000  1.953125e-03 
  0.75000000  0.50000000  0.00000000  1.953125e-03 
  0.75000000  0.50000000  0.12500000  1.953125e-03 
  0.75000000  0.50000000  0.25000000  1.953125e-03 
  0.75000000  0.50000000  0.37500000  1.953125e-03 
  0.75000000  0.50000000  0.50000000  1.953125e-03 
  0.75000000  0.50000000  0.62500000  1.953125e-03 
  0.75000000  0.50000000  0.75000000  1.953125e-03 
  0.75000000  0.50000000  0.87500000  1.953125e-03 
  0.75000000  0.62500000  0.00000000  1.953125e-03 
  0.75000000  0.62500000  0.12500000  1.953125e-03 
  0.75000000  0.62500000  0.25000000  1.953125e-03 
  0.75000000  0.62500000  0.37500000  1.953125e-03 
  0.75000000  0.62500000  0.50000000  1.953125e-03 
  0.75000000  0.62500000  0.62500000  1.953125e-03 
  0.75000000  0.62500000  0.75000000  1.953125e-03 
  0.75000000  0.62500000  0.87500000  1.953125e-03 
  0.75000000  0.75000000  0.00000000  1.953125e-03 
  0.75000000  0.75000000  0.12500000  1.953125e-03 
  0.75000000  0.75000000  0.25000000  1.953125e-03 
  0.75000000  0.75000000  0.37500000  1.953125e-03 
  0.75000000  0.75000000  0.50000000  1.953125e-03 
  0.75000000  0.75000000  0.62500000  1.953125e-03 
  0.75000000  0.75000000  0.75000000  1.953125e-03 
  0.75000000  0.75000000  0.87500000  1.953125e-03 
  0.75000000  0.87500000  0.00000000  1.953125e-03 
  0.75000000  0.87500000  0.12500000  1.953125e-03 
  0.75000000  0.87500000  0.25000000  1.953125e-03 
  0.75000000  0.87500000  0.37500000  1.953125e-03 
  0.75000000  0.87500000  0.50000000  1.953125e-03 
  0.75000000  0.87500000  0.62500000  1.953125e-03 
  0.75000000  0.87500000  0.75000000  1.953125e-03 
  0.75000000  0.87500000  0.87500000  1.953125e-03 
  0.87500000  0.00000000  0.00000000  1.953125e-03 
  0.87500000  0.00000000  0.12500000  1.953125e-03 
  0.87500000  0.00000000  0.25000000  1.953125e-03 
  0.87500000  0.00000000  0.37500000  1.953125e-03 
  0.87500000  0.00000000  0.50000000  1.953125e-03 
  0.87500000  0.00000000  0.62500000  1.953125e-03 
  0.87500000  0.00000000  0.75000000  1.953125e-03 
  0.87500000  0.00000000  0.87500000  1.953125e-03 
  0.87500000  0.12500000  0.00000000  1.953125e-03 
  0.87500000  0.12500000  0.12500000  1.953125e-03 
  0.87500000  0.12500000  0.25000000  1.953125e-03 
  0.87500000  0.12500000  0.37500000  1.953125e-03 
  0.87500000  0.12500000  0.50000000  1.953125e-03 
  0.87500000  0.12500000  0.62500000  1.953125e-03 
  0.87500000  0.12500000  0.75000000  1.953125e-03 
  0.87500000  0.12500000  0.87500000  1.953125e-03 
  0.87500000  0.25000000  0.00000000  1.953125e-03 
  0.87500000  0.25000000  0.12500000  1.953125e-03 
  0.87500000  0.25000000  0.25000000  1.953125e-03 
  0.87500000  0.25000000  0.37500000  1.953125e-03 
  0.87500000  0.25000000  0.50000000  1.953125e-03 
  0.87500000  0.25000000  0.62500000  1.953125e-03 
  0.87500000  0.25000000  0.75000000  1.953125e-03 
  0.87500000  0.25000000  0.87500000  1.953125e-03 
  0.87500000  0.37500000  0.00000000  1.953125e-03 
  0.87500000  0.37500000  0.12500000  1.953125e-03 
  0.87500000  0.37500000  0.25000000  1.953125e-03 
  0.87500000  0.37500000  0.37500000  1.953125e-03 
  0.87500000  0.37500000  0.50000000  1.953125e-03 
  0.87500000  0.37500000  0.62500000  1.953125e-03 
  0.87500000  0.37500000  0.75000000  1.953125e-03 
  0.87500000  0.37500000  0.87500000  1.953125e-03 
  0.87500000  0.50000000  0.00000000  1.953125e-03 
  0.87500000  0.50000000  0.12500000  1.953125e-03 
  0.87500000  0.50000000  0.25000000  1.953125e-03 
  0.87500000  0.50000000  0.37500000  1.953125e-03 
  0.87500000  0.50000000  0.50000000  1.953125e-03 
  0.87500000  0.50000000  0.62500000  1.953125e-03 
  0.87500000  0.50000000  0.75000000  1.953125e-03 
  0.87500000  0.50000000  0.87500000  1.953125e-03 
  0.87500000  0.62500000  0.00000000  1.953125e-03 
  0.87500000  0.62500000  0.12500000  1.953125e-03 
  0.87500000  0.62500000  0.25000000  1.953125e-03 
  0.87500000  0.62500000  0.37500000  1.953125e-03 
  0.87500000  0.62500000  0.50000000  1.953125e-03 
  0.87500000  0.62500000  0.62500000  1.953125e-03 
  0.87500000  0.62500000  0.75000000  1.953125e-03 
  0.87500000  0.62500000  0.87500000  1.953125e-03 
  0.87500000  0.75000000  0.00000000  1.953125e-03 
  0.87500000  0.75000000  0.12500000  1.953125e-03 
  0.87500000  0.75000000  0.25000000  1.953125e-03 
  0.87500000  0.75000000  0.37500000  1.953125e-03 
  0.87500000  0.75000000  0.50000000  1.953125e-03 
  0.87500000  0.75000000  0.62500000  1.953125e-03 
  0.87500000  0.75000000  0.75000000  1.953125e-03 
  0.87500000  0.75000000  0.87500000  1.953125e-03 
  0.87500000  0.87500000  0.00000000  1.953125e-03 
  0.87500000  0.87500000  0.12500000  1.953125e-03 
  0.87500000  0.87500000  0.25000000  1.953125e-03 
  0.87500000  0.87500000  0.37500000  1.953125e-03 
  0.87500000  0.87500000  0.50000000  1.953125e-03 
  0.87500000  0.87500000  0.62500000  1.953125e-03 
  0.87500000  0.87500000  0.75000000  1.953125e-03 
  0.87500000  0.87500000  0.87500000  1.953125e-03

Many thanks for your generous help
Best,
Xinbao

[roxana]

Hi,

Your k-mesh is correct.

The code stops in the following loop when the createkmap subroutine is called at the 1st q-point.
Can you make sure that nk1, nk2, and nk3 are all equal to 8 in your epw.in file? You could also add a print statement in the loop below to see at which k-point the code finds in_the_list flag to be false.

DO ik = 1, nkstot
!
! check that the k's are actually on a uniform mesh centered at gamma
!
xx_c(ik) = xk(1,ik) * nk1
yy_c(ik) = xk(2,ik) * nk2
zz_c(ik) = xk(3,ik) * nk3
in_the_list = abs(xx_c(ik)-nint(xx_c(ik))) .le. eps5 .AND. &
abs(yy_c(ik)-nint(yy_c(ik))) .le. eps5 .AND. &
abs(zz_c(ik)-nint(zz_c(ik))) .le. eps5
IF (.not.in_the_list) CALL errore('createkmap','is this a uniform k-mesh?',1)
!
IF ( (xx_c(ik) .lt. -eps5) .OR. (yy_c(ik) .lt. -eps5) .OR. (zz_c(ik) .lt. -eps5) ) &
CALL errore('createkmap','coarse k-mesh needs to be strictly positive in 1st BZ',1)
ENDDO

Best,
Roxana

[liu xinbao]

Dear Roxana,

Thank you for your reply.
nk1,nk2,nk3 are all equal to 8 indeed.
I added a print statement in createkmap subroutine as your prompt.

Code: Select all

    DO ik = 1, nkstot
      !
      !  check that the k's are actually on a uniform mesh centered at gamma
      !
      xx = xk(1, ik)*nk1
      yy = xk(2, ik)*nk2
      zz = xk(3, ik)*nk3
!      IF (iverbosity.eq.1) &
!        WRITE(stdout,'(a,i3,a,3i3)') 'ik = ',ik,',   k   in integer coord:',nint(xx),nint(yy),nint(zz)
      in_the_list = abs(xx-nint(xx)).le.eps .and. &
                    abs(yy-nint(yy)).le.eps .and. &
                    abs(zz-nint(zz)).le.eps
      PRINT *,"ik = ",ik
      PRINT *,"xx = ",xx
      PRINT *,"yy = ",yy
      PRINT *,"zz = ",zz
      IF (.not.in_the_list) CALL errore('createkmap','is this a uniform k-mesh?',1)
      !
      IF ( xx .lt. -eps .or. yy .lt. -eps .or. zz .lt. -eps ) &
         call errore('createkmap','coarse k-mesh needs to be strictly positive in 1st BZ',1)
      !
      !  now add the phonon wavevector and check that k+q falls again on the k grid
      !
      xk_q (:) = xk (:, ik) + xq (:)
      !
      xx = xk_q(1)*nk1
      yy = xk_q(2)*nk2
      zz = xk_q(3)*nk3

and I obtained following output.
in_the_list flag turn to false at the second k point and it is a little bit larger than nint(zz).
Should I change eps to loose the criteria?
Looking forward to your reply.

Code: Select all

 q(    1 ) = (   0.0000000   0.0000000   0.0000000 )
 ik =            1
 xx =   0.000000000000000E+000
 yy =   0.000000000000000E+000
 zz =   0.000000000000000E+000
 ik =            2
 xx =   0.000000000000000E+000
 yy =   0.000000000000000E+000
 zz =    1.00001847276718

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine createkmap (1):
     is this a uniform k-mesh?
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

Many thanks to your helpful suggestion!

Best regards,
Xinbao

[roxana]

Hi Xinbao,

I think it would be better to understand why this happens, rather than changing eps. So can you print xk as well.

I also think that you using an older version of the code, am I right?

Best,
Roxana

[liu xinbao]

Dear Roxana,

I add print xk in createkmap.f90, and got an very large matrix, most element of the matrix is 0.
The head of the matrix seems to be k-mesh in nscf.in but with a little bit deviation

Code: Select all

        q(    1 ) = (   0.0000000   0.0000000   0.0000000 )
 ik =            1
 xx =   0.000000000000000E+000
 yy =   0.000000000000000E+000
 zz =   0.000000000000000E+000
 xk =   0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000  0.125002309095898
  0.000000000000000E+000  0.000000000000000E+000  0.250004618191795
  0.000000000000000E+000  0.000000000000000E+000  0.375006927287693
  0.000000000000000E+000  0.000000000000000E+000  0.500009236383591
  0.000000000000000E+000  0.000000000000000E+000  0.625011545479489
  0.000000000000000E+000  0.000000000000000E+000  0.750013854575386
  0.000000000000000E+000  0.000000000000000E+000  0.875016163671285
  0.000000000000000E+000  0.124996333260790       2.819307206712585E-006
  0.000000000000000E+000  0.124996333260790       0.125005128403104
  0.000000000000000E+000  0.124996333260790       0.250007437499002
  0.000000000000000E+000  0.124996333260790       0.375009746594900
  0.000000000000000E+000  0.124996333260790       0.500012055690798
  0.000000000000000E+000  0.124996333260790       0.625014364786695
  0.000000000000000E+000  0.124996333260790       0.750016673882593
  0.000000000000000E+000  0.124996333260790       0.875018982978491
  0.000000000000000E+000  0.249992666521581       5.638614413425169E-006
  0.000000000000000E+000  0.249992666521581       0.125007947710311
  0.000000000000000E+000  0.249992666521581       0.250010256806209
  0.000000000000000E+000  0.249992666521581       0.375012565902107
  0.000000000000000E+000  0.249992666521581       0.500014874998004
  0.000000000000000E+000  0.249992666521581       0.625017184093902
  0.000000000000000E+000  0.249992666521581       0.750019493189800
  0.000000000000000E+000  0.249992666521581       0.875021802285698
  0.000000000000000E+000  0.374988999782371       8.457921620130815E-006
...

As a contrast, part of k-mesh in nscf.in was also put in below

Code: Select all

K_POINTS crystal
512
  0.00000000  0.00000000  0.00000000  1.953125e-03
  0.00000000  0.00000000  0.12500000  1.953125e-03
  0.00000000  0.00000000  0.25000000  1.953125e-03
  0.00000000  0.00000000  0.37500000  1.953125e-03
  0.00000000  0.00000000  0.50000000  1.953125e-03
  0.00000000  0.00000000  0.62500000  1.953125e-03
  0.00000000  0.00000000  0.75000000  1.953125e-03
  0.00000000  0.00000000  0.87500000  1.953125e-03
  0.00000000  0.12500000  0.00000000  1.953125e-03
  0.00000000  0.12500000  0.12500000  1.953125e-03
  0.00000000  0.12500000  0.25000000  1.953125e-03
  0.00000000  0.12500000  0.37500000  1.953125e-03
  0.00000000  0.12500000  0.50000000  1.953125e-03
  0.00000000  0.12500000  0.62500000  1.953125e-03
  0.00000000  0.12500000  0.75000000  1.953125e-03
  0.00000000  0.12500000  0.87500000  1.953125e-03
  0.00000000  0.25000000  0.00000000  1.953125e-03
  0.00000000  0.25000000  0.12500000  1.953125e-03
  0.00000000  0.25000000  0.25000000  1.953125e-03
...

It seems that the small deviation results in my error.
But I have no idea where does this deviation comes from.
For your information, I am using QE-6.3 & EPW 5.0.0
Because when I am using new version I met with and error which is post on another topichttp://epwforum.uk/viewtopic.php?f=6&t=783


Thank your for your reply again.
Bests,
Xinbao

[roxana]

Hi,

I don't understand why it happens, but the issue is related to the coarse k-mesh. In one of your messages you mentioned using nosym=.true. in your nscf.in Did you try removing this flag?

I can also suggest that you print xk_cryst in epw_setup.f90. You can make the edits shown in red in the lines below.

logical :: in_the_list

! 0) Set up list of kpoints in crystal coordinates
!
DO jk = 1, nkstot
xk_cryst(:,jk) = xk(:,jk)
write(sdtout,'(3f12.7)') xk_cryst(:,jk)
END DO
write(sdtout,'(a)') ' '
CALL cryst_to_cart (nkstot, xk_cryst, at, -1)
CALL mp_bcast(xk_cryst,ionode_id,world_comm)
!
! loosy tolerance: not important
eps = 1.d-5
DO jk = 1, nkstot
write(sdtout,'(3f12.7)') xk_cryst(:,jk)
xx_c = xk_cryst(1,jk)*nk1
yy_c = xk_cryst(2,jk)*nk2
zz_c = xk_cryst(3,jk)*nk3
!
! check that the k-mesh was defined in the positive region of 1st BZ
!
IF ( xx_c .lt. -eps .or. yy_c .lt. -eps .or. zz_c .lt. -eps ) &
call errore('epw_setup','coarse k-mesh needs to be strictly positive in 1st BZ',1)
!
in_the_list = abs(xx_c-nint(xx_c)).le.eps .and. &
abs(yy_c-nint(yy_c)).le.eps .and. &
abs(zz_c-nint(zz_c)).le.eps
IF (.not.in_the_list) CALL errore('epw_setup','is this a uniform k-mesh?',1)
ENDDO

Best,
Roxana

[liu xinbao]

Dear Roxana,

I removed nosym=.t. in my nscf.in but get the same result,
I add red lines in epw_setup.f90 as your suggestion, and I got xk_crystal in coordinates and crystallographic in epw.out
I put it into https://www.dropbox.com/s/td5rk0qjthadx3d/epw.out?dl=0
It seems that crystallographic k points are correct?

Best regards,
xinbao

[roxana]

Hi,

Please also print xx_c, yy_c, and zz_c in epw_setup right after they are calculated

write(sdtout,'(6f12.7)') xx, abs(xx_c-nint(xx_c)), yy_c, abs(yy_c-nint(yy_c)), zz_c, abs(zz_c-nint(zz_c))

In createkmap make the following changes marked in red in order to understand why xk is different from xk_cryst in epw_setup

DO ik = 1, nkstot
write(sdtout,'(a,3f12.7)') 'createkmap xk cartesian ', xk(:,ik)
END DO
write(sdtout,'(a)') ' '


! bring all the k's in crystal coordinates
!
CALL cryst_to_cart ( nkstot, xk, at, -1)

DO ik = 1, nkstot
write(sdtout,'(a,3f12.7)') 'createkmap xk crystal ', xk(:,ik)
xx = xk(1, ik)*nk1
yy = xk(2, ik)*nk2
zz = xk(3, ik)*nk3
write(sdtout,'(6f12.7)') xx, abs(xx-nint(xx)), yy, abs(yy-nint(yy)), zz, abs(zz-nint(zz))
END DO
write(sdtout,'(a)')

DO ik = 1, nkstot
write(sdtout,'(a,3f12.7)') 'createkmap xk_cryst crystal ', xk_cryst(:,ik)
xx_c = xk(1, ik)*nk1
yy_c = xk(2, ik)*nk2
zz_c = xk(3, ik)*nk3
write(sdtout,'(6f12.7)') xx, abs(xx_c-nint(xx_c)), yy_c, abs(yy_c-nint(yy_c)), zz_c, abs(zz_c-nint(zz_c))
ENDDO
write(sdtout,'(a)') ' '

Best,
Roxana