Look at this review paper discussed about defect formation energy and its
significance elaborately,
https://journals.aps.org/rmp/abstract/10.1103/RevModPhys.86.253
On Tue, Dec 17, 2019 at 10:09 PM Timothy Willard wrote:
> This isn't really a quantum espresso specific question, but are you
>
This isn't really a quantum espresso specific question, but are you looking
for the formation energy of a vacancy defect? Computing that with DFT is
well documented, there is an archive paper that discusses that:
https://arxiv.org/abs/1906.06609. Good luck.
On Tue, Dec 17, 2019 at 6:23 AM Pooja
How to compute energy by creating vacancy in crystal?
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It seems the problem is XC functional type. I used the PBE with non-linear
core correction USPP (Fe.pbe-nd-rrkjus.UPF). In literature, electron
exchange and correlation are approximated using the Perdew and Wang PW91
formulation of the generalized gradient approximation (GGA) for the
The difference is now at least reasonable. The remaining discrepancy
may be due to a different computational setup used in your reference
(xc functional, pseudopotentials, cutoff, ...). It is not possible to
say more than this without seeing your setup and the reference setup.
HTH
Thanks for considering to my case
I calculated the isolated Fe in a BCC crystal: E= -55.74720381 Ry
again i have
total energy of 64 atoms= -2860.35431865 Ry
total energy of 63 atoms (removing a Fe atom)= -2804.44525448 Ry
so, E(vacancy)=-2860.35431865+2804.44525448+55.74720381= -0.16186Ry=2.2 eV!
Dear Mehrdad Zamzamian
Please sign always your posts to the forum with name and scientific
affiliation, we appreciate it.
I suppose that the error is in the calculation of the single Fe atom.
You should calculate the formation energy with respect to the
reference energy of a Fe atom in
with regard
I want to calculate vacancy formation energy in Fe3C. I calculated the
following results by using these two pp:
Fe 55.84500 Fe.pbe-nd-rrkjus.UPF
C 12.01070 C.pbe-rrkjus.UPF
total energy of 64 atoms= -2860.35431865 Ry
total energy of 63 atoms (removing a Fe atom)=
