ABINIT Discussion Forums

Dear developers,

Recently I try to do the Coulomb truncation for a 2D system, but Abinit 6.2.2 complains about the surface is not in x-y plane (though I do set vcutgeo= 1 1 0). I checked the m_coulombian.F90, and it seems that some typos exist in the codes between line 373 and 379. They change the Vcp%pdir to be "1 1 1", which should be "1 1 0". This happens because the variable in the if condition is incorrect, I think. I revised it (see below) and the code finally work.

Sincerely,
Guangfu Luo

------------------possible bug in m_coulombian.F90 (line 373-379)---------------
do ii=1,3
check=Vcp%vcutgeo(ii)
if (ABS(test)>zero) then ! Use Rozzi"s method with a finite surface along x-y
Vcp%pdir(ii)=1
if (test<zero) Vcp%alpha(ii)=normv(check*rprimd(:,ii),rmet,'R')
end if
end do

------------------possible revision of m_coulombian.F90 (line 373-379)----------
do ii=1,3
check=Vcp%vcutgeo(ii)
if (ABS(check)>zero) then
Vcp%pdir(ii)=1
if (check<zero) Vcp%alpha(ii)=normv(check*rprimd(:,ii),rmet,'R')
end if
end do

Hello,

ok, thanks. I think you are correct, have incorporated this in 6.2.3, and asked the authors to check.

Cheers

Matthieu

Thanks for this update. I'm having trouble installing 6.4, but was able to recompile 6.2.2 with this change and it worked like a dream once I implemented it.