Dear Rajdeep Banerjee,
I would suggest to use the latest stable version (5.0.3) of the code
instead.
Still, stress and tefield cannot be used together, even if you have
norm-conserving pseudopotentials . However, forces are available, so you can
still do a set of relax calculations for different values of the lateral size
of your supercell and then fit to the total energy. That should be quite
straightforward and perhaps even more precise than using vc-relax, because
usually it is more computationally expensive to achieve a good convergence of
the stress tensor.
HTH
GS
Dear all,
is it feasible to do a relax calculation of graphene like 2-D
materials under electric field implemented through saw-tooth like potential
with "tefield" (because stress is not implemented with ultrasoft
pseudopotentials)? If not, should it be possible to do the same with
norm-conserving pseudopotentials or should one use "lelfield" flag to do
relax-scf-nscf ? (I'm using espresso-5.0.1)
Any kind of help is highly appreciated.
Thanks,
Rajdeep Banerjee
(Ph. D. student)
JNCASR, Bangalore,
India
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