The ABINIT Users Mailing List ( CLOSED )

[Daniel Aberg <aberg2@llnl.gov>]

Dear all,
I'm trying to perform a G0W0-PAW calculation for CdTe using Abinit
v5.7.3. Since there are no PAW-datasets available for Cd nor Te, I have
constructed two sets using Atompaw and converted them to abinit-format
via AtomPAW2Abinit v3.2.0. They are both quite expensive, but at least
they produce the same lattice constants as the PAW-sets available in
vasp for Cd, Te and CdTe. Details (projectors, reference energies, etc.)
can be found in the attached file. I should also mention that the
ground-state calculations I've tried with these PAW-sets finish without
any warnings. However, during the self-energy calculation I encounter
two warnings concerning the densities:

<snip>
mkdenpos : WARNING -
   Density went < 0 at      1281 points
   and was set to  1.00E-14.  Lowest was  -0.31E-01.
</snip>

and

<snip>
 mkdenpos : WARNING -
  Density went < 0 at       240 points
  and was set to  1.00E-14.  Lowest was  -0.60E-01.
</snip>

The problem firstly occurs when calculating the exchange potential for
trho1+nhat (in pawcxm.F, tVxc1_val term) and later for rhor+nhat in
rhohxc when called from calc_vHxc_braket. The input file is a somewhat
modified copy of the the test abinit-5.7.3/tests/v5/Input/t66.in. The
above warnings occur regardless of different cutoff-energies (ecut,
ecutwfn, ecutsigx), but I may of course have missed something important.
Any comments or suggestions are welcome.

I have attached a tgz which contains the input-files to abinit and
atowpaw as well as the abinit-gw log.


Cheers,
Daniel Aberg

Attachment: reference.tgz
Description: application/compressed-tar