EPW Forum

Dear roxana,

I add print xx_c,yy_c,zz_c in epw_setup and xk in createkmap,
createkmap.f90https://www.dropbox.com/s/w0ob0wcakb34dcz/createkmap.f90?dl=0
and epw_setup.f90 https://www.dropbox.com/s/41e6bunb4c9s74e/epw_setup.f90?dl=0
and the output file is https://www.dropbox.com/s/2ihjtxxmerhauhr/epw1.out?dl=0

Before they call subroutine, the output is the same with each other in createkmap and epw_setup
but after call subroutine cryst_to_cart, the output k-mesh are different.
It is amazing that they call same subroutine cryst_to_cart with same input k-point but got different k-mesh.
My input file is https://www.dropbox.com/s/6hwsfcmnui14ufj/epw.in?dl=0

Thank you for your patient reply!

Bests,
Xinbao

Hi,

In createkmap in the last do loop it should be

DO ik = 1, nkstot
if (ik==2) write(sdtout,'(a,3f12.7)') 'createkmap xk_cryst crystal ', xk_cryst(:,ik)
xx_c = xk_cryst(1, ik)*nk1
yy_c = xk_cryst(2, ik)*nk2
zz_c = xk_cryst(3, ik)*nk3
if (ik==2) 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

Can you also ass if (ik==2) in front of each write statement inside the loops in epw_setup and createkmap, so you only print the 2nd k-point. I did this in the loop above

It may be useful if you provide the input files for your system.

Best,
Roxana

Dear Xinbao,

At this point, it would be much easier for us to help you if you are using the latest version of the code.

Could you download and install v6.4.1 of QE with EPW 5.1: https://www.quantum-espresso.org/news-e ... so-v-6-4-1

And do the same printing.

Also could you send us the nscf.in file. Are you sure you are putting enough digits in the nscf.in and maybe also try having more digit in epw.in for the list of q-points.

Indeed with this you should not have 0.1250023 for your second k-point but 0.1250000.

Let us know if the problem persists.

Best wishes,
Samuel

Dear Samuel,

This is my nscf.in
https://www.dropbox.com/s/r7cr81xz960hzhh/nscf.in?dl=0
My pseudopotential was download from here http://www.pseudo-dojo.org/ which is relativistic norm-conserving one.
I have download and install v6.4 of QE with EPW 5.1 but I met with some problem when I calculate grephene here http://epwforum.uk/viewtopic.php?f=6&t=783
I will try this on v6.4 & 5.1 to see whether will this error change one but may take some time.
I have add IF(ik==2) before print statement in createkmap.f90 and epw_setup.f90 and the output is https://www.dropbox.com/s/6ogb4rtz32cqam1/epw.out2?dl=0

Thank you for your help!

Bests,
Xinbao

Hello,

We worked on your problem. There was a bit on an inconsistency with xk being used from two different modules (klist and pwcom).

I made an internal klist_epw module with xk_loc and xk_all so that its always the same array that is used.
This should prevent your problem. The commit is there https://gitlab.com/QEF/q-e/commit/6fe8f ... 6d730e9658

Can you download the development version of QE espresso at GitLab https://gitlab.com/QEF/q-e

Once you have cloned the code, dont forget to git checkout develop to get the correct one.

Let me know if this works for you.

Cheers,
Samuel

Dear Samuel?

I git clone the develop version of QE in the develop branch from gitlab and carry on the scf > nscf > epw calculation but still meet with this error

I try to print xk after transform from coordinate to crystallographic and find that it is still
like before.

Bests,
Xinbao