Hi all,<div><br></div><div>I have a doubt regarding PW cutoffs in W2K. In the paper</div><div><br></div><div><div>Charge localization or itineracy at LaAlO3∕SrTiO3 interfaces: Hole polarons, oxygen vacancies, and mobile electrons</div>
<div>R. Pentcheva and W. E. Pickett</div><div>Phys. Rev. B 74, 035112 (2006)</div></div><div><br></div><div>The authors specify their convergence parameters in the following way:</div><div><br></div><div><div>"Inside the muffin tins wave functions are expanded in spherical harmonics up to $l_{max}^{wf}=10$ and nonspherical contributions to the electron density and potential up to $l_{max}^{pot}=6$ are used. The energy cutoff for the planewave representation in the interstitial is $E_{max}^{wf}=19$ Ry for the wave functions and $E_{max}^{pot}=196$ Ry for the potential."</div>
</div><div><br></div><div>I would like to specify my parameters in the same way. For $l_{max}^{wf}$ and $l_{max}^{pot}$, these parameters are found in <a href="http://case.in" target="_blank">case.in</a>:</div><div><br></div>
<div>8.00 10 4 (R-MT*K-MAX; MAX L IN WF, V-NMT)</div>
<div><br></div><div>and the last two would give me $l_{max}^{wf}$ and $l_{max}^{pot}$. However, I am in doubt on how to find the PW cutoff for the wavefunctions in the interstitials and for the potential (or how to determine these cutoffs, if they can't be readily found in the output files). </div>
<div><br></div><div>For the wavefunctions, it is somewhat straightforward: kmax^2 gives the cutoff energy in Ry. I suppose I could just take the smallest cutoff (since there will be different kmax for the different elements) as a specification, or is the maximum/minimum value of kmax used for all elements, instead?</div>
<div><br></div><div>For the expansion of potentials in plane waves, I'd suppose the energy cutoff would be simply gmax^2 (as specified in case.in2), but I'd like to confirm it, even under the risk of having made a stupid question :)</div>
<div><br></div><div>Any help will be greatky appreciated.</div><div><br></div><div>Thanks in advance,</div><div><br></div><div>Marcos</div><div><br></div><div>---------------</div><div>Marcos Veríssimo Alves</div><div>Universidad de Cantabria, Spain</div>