[Pw_forum] possibility of relax calculations with saw-tooth potentials (tefield)

Sclauzero Gabriele gabriele.sclauzero at mat.ethz.ch
Mon Apr 28 10:12:11 CEST 2014

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.



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.

Rajdeep Banerjee
(Ph. D. student)
JNCASR, Bangalore,
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Dr. Gabriele Sclauzero
Materials Theory - ETHZ
ETH Zurich, HIT G 43.2
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8093 Zürich, Switzerland

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