Dear all,
Currently I am working on bismuth ferrite using PBE
exchange functionals which unfortunately predicts it to be a metal (It is a
semiconductor of bandgap of about 2.67 eV).
In view of this wrong prediction, I started using hybrid functionals, I was
slightly confused about
Dear QE team and users
I run an THERMO_PW code to obtain the elastic constants for a complex
system (40 atoms). After long time of running, namely, near the end of
calculations the code was terminated and I have got this message in
slurm file:
Hello,
I want to study the effect of temperature on the mechanical properties pure
metal element and metallic alloy like elastic constant, energy formation of
defects …
I have been calculated it at the ground state at 0K.
Can anyone suggest me which expression of Q.E. need to do this calculati
