Dear community
Recently I've made some calculations of Heusler compound using
occupations='fixed'.
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. 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.
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.
The HOMO/LUMO from SCF is therefore not consistent with DOS plot (which
suggests HOMO - LUMO gap of about 5 eV) and BAND structure (which I
think take FERMI from XML file, and shows that system is metallic).
This behavior I see for 6.7, 6.6 and 6.2.1 versions of QE (in terms of
SCF HOMO/LUMO levels and no error about metallic state).
What is the reason for such behavior? Which values can I trust in the
newest 6.7 version? Is there no more "system is metallic" message? Or is
my interpretation of reverse HOMO-LUMO not correct?
Konrad Gruszka
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