Dear Miles
What do you mean when you say "wrong crystal structure"? Wrong atomic
positions in a correct symmetry or wrong symmetry? Or relaxation of a
supercell, maybe containing a defect?
This said it is in principle possible to calculate forces using GW
(not with QE, AFAIK and I may be wrong), but in my opinion it is a
useless bloodshed for everything but 2-atoms Si. Use EXX functionals
(e.g., HSE06, *with norm conserving pseudopotentials*) instead, if you
think that your GGA structure has something wrong that requires the
correction of a delocalization error to perform relaxation.
HTH
Giuseppe
Quoting "Johnson, Miles R." <[email protected]>:
Hello,
There are various programs which take the output of quantum espresso
and perform the GW approximation on top of it, but these all keep
whatever crystal structure parameters quantum espresso outputs. Thus
if the relaxation calculation from quantum espresso fails to capture
the correct crystal structure, the GW approximation will still
result in inaccurate physical properties.
Is there any way in quantum espresso, or through interfacing with
another program, one can perform a relaxation calculation assisted
by the GW approximation to increase the accuracy of the final
crystal structure?
Best,
Miles
Miles Johnson
PhD Candidate in Applied Physics
California Institute of Technology
GIUSEPPE MATTIOLI
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
Via Salaria Km 29,300 - C.P. 10
I-00015 - Monterotondo Scalo (RM)
Mob (*preferred*) +39 373 7305625
Tel + 39 06 90672342 - Fax +39 06 90672316
E-mail: <[email protected]>
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