Thank you Paolo for your kind response.
It is much more logical to me now.
Konrad
W dniu 10.03.2021 o 17:24, Paolo Giannozzi pisze:
On Wed, Mar 10, 2021 at 1:42 PM Konrad Gruszka via users
<[email protected]
<mailto:[email protected]>> wrote:
Until now, I was quite sure, that if I incorrectly choose
occupations to
'fixed', QE will show me known "System is metallic, smearing is
needed"
error and then interrupt my calculation.
There are two different errors in the code:
- "the system is metallic, specify occupations"
- "charge is wrong: smearing is needed"
the first one always occurs if you have an odd number of electrons
with fixed occupations; otherwise, if you use fixed occupancies for a
metal, during self-consistency the second error is often, but not
always, encountered.
Now, after I made my calculation with occupations='fixed', I got:
"highest occupied, lowest unoccupied level (ev): 4.8994 3.9581"
which I interpret as metal, yet no "smearing needed" error occur.
it is (it means that the lowest N+1-th state is lower in energy than
the highest N-th state, where N=Z/2) and may occasionally happen with
no error
In addition, in the XML files made after SCF/NSCF calculations show
totally different FERMI/HOMO/LUMO close to about 0.177eV/0.18/0.145.
energies in the xml data file are in atomic (Hartree) units, not in eV.
Is there no more "system is metallic" message?
both errors are still there and AFAIK they work (or do not work) as usual
Paolo
Konrad Gruszka
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Univ. Udine, via delle Scienze 206, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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