problem with occupation

[claudio]

I tryed to fix the occupation in a calculation but I obtain this messaege:

>" chkneu: nelect_occ= 0.80000000E+01, zval= 0.80000000E+01,
> and input value of charge= 0.00000000000000E+00,
> nelec_occ is computed from occ and wtk
> zval is nominal charge of all nuclei, computed from zion (read in psp),
> charge is an input variable (usually 0).
>
> ERROR - These must obey zval-nelect_occ=charge to better than 0.10E-07
> This is not the case.
> Action : check input file for occ,wtk, and charge.
> Note that wtk is NOT automatically normalized when occopt=2,
> but IS automatically normalized otherwise."
>

even if the sum zval-nelect_occ=charge
                          0.80000000E+01-0.80000000E+01=0.0

with a precision higher than 0.10E-07

[Yann Pouillon (pouillon)]

Could you tell us which version you are using?

[Yann Pouillon (pouillon)]

I reproduced the bug in 5.5/pouillon/5.5.4-public/91.

[Yann Pouillon (pouillon)]

The problem was coming from the charge balance being required to be less than 1.0E-11 instead of 1.0E-07.

Will be released in ABINIT 5.5.4. In the meantime you may used the attached patch.

[Yann Pouillon (pouillon)]

My fix was not one. Then I have to reopen this bug and consult the ABINIT developers.

[Yann Pouillon (pouillon)]

After a little bit of thinking, this cannot be considered as a bug. See ~abinit/src/13iovars/chkneu.F90 for details.

We may consider to let the user bypass the check, though. Any comment on this?