[QE-developers] Missing condition for wrong charge

Paolo Giannozzi p.giannozzi at gmail.com
Wed Oct 9 13:29:02 CEST 2019

Not sure I understand: is the problem a missing check? there is a check in

  ! ... Check: if there is an odd number of electrons, the crystal is a
  IF ( lscf .AND. ABS( NINT( nelec / 2.D0 ) - nelec / 2.D0 ) > eps8 &
            .AND. .NOT. lgauss .AND. .NOT. ltetra .AND. .NOT. tfixed_occ ) &
      CALL infomsg( 'setup', 'the system is metallic, specify occupations' )

that issues a message (there is one in your output). It doesn't stop the
run, likely because there might be legitimate cases (a spin-polarized
calculation with fixed magnetization of one spin for instance should work)


On Wed, Oct 9, 2019 at 11:40 AM Antoine Jay <ajay at laas.fr> wrote:

> Dear developers,
> I have been able to do an scf calculation with an odd number (2045) of
> electrons but I forget to ask for a smearing on QE_6.4.1.
> and of course I received the WARNING: integrated charge=  2043.99995431,
> expected=  2045.00000000
> I think a condition is missing somewhere.
> Thanks for all you do
> Antoine Jay
> LAAS-CNRS, Toulouse, France _______________________________________________
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> developers at lists.quantum-espresso.org
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Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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