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Error in routine createkmap (1): is this a uniform k-me
Posted: Wed Apr 03, 2019 1:22 pm
by 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,
Re: Error in routine createkmap (1): is this a uniform
Posted: Wed Apr 03, 2019 1:38 pm
by 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
Re: Error in routine createkmap (1): is this a uniform
Posted: Thu Apr 04, 2019 8:24 am
by 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
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
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0.00000000 0.00000000 0.62500000 1.953125e-03
0.00000000 0.00000000 0.75000000 1.953125e-03
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0.00000000 0.12500000 0.00000000 1.953125e-03
0.00000000 0.12500000 0.12500000 1.953125e-03
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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
Re: Error in routine createkmap (1): is this a uniform
Posted: Fri Apr 05, 2019 2:30 pm
by 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
Re: Error in routine createkmap (1): is this a uniform
Posted: Wed Apr 10, 2019 2:03 am
by 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
Re: Error in routine createkmap (1): is this a uniform
Posted: Wed Apr 10, 2019 1:25 pm
by 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
Re: Error in routine createkmap (1): is this a uniform
Posted: Thu Apr 11, 2019 9:53 am
by 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 topic
http://epwforum.uk/viewtopic.php?f=6&t=783Thank your for your reply again.
Bests,
Xinbao
Re: Error in routine createkmap (1): is this a uniform
Posted: Thu Apr 11, 2019 11:53 pm
by 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
Re: Error in routine createkmap (1): is this a uniform
Posted: Sun Apr 14, 2019 9:30 am
by 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=0It seems that crystallographic k points are correct?
Best regards,
xinbao
Re: Error in routine createkmap (1): is this a uniform
Posted: Sun Apr 14, 2019 1:29 pm
by 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