<div dir="auto">Let me give a different answer.<div dir="auto"><br></div><div dir="auto">To perform a high accuracy calculation...use a high accuracy functional.</div><div dir="auto"><br></div><div dir="auto">The technical convergence of, for instance, energy at a level of 0.01 eV/atom is easy, and the default parameters are close to good enough in most cases. (Phonons may require some care.)</div><div dir="auto"><br></div><div dir="auto">The accuracy of some functionals is an order of magnitude larger than this, i.e. 0.1eV/atom or worse.<br><br><div data-smartmail="gmail_signature" dir="auto">_____<br>Professor Laurence Marks<br>"Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi<br><a href="http://www.numis.northwestern.edu">www.numis.northwestern.edu</a></div></div></div><br><div class="gmail_quote"><div dir="ltr">On Fri, Apr 13, 2018, 9:29 AM Gavin Abo <<a href="mailto:gsabo@crimson.ua.edu">gsabo@crimson.ua.edu</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Regarding the SupplMat-WIEN2k.pdf at<br>
<br>
<a href="https://urldefense.proofpoint.com/v2/url?u=https-3A__molmod.ugent.be_deltacodesdft&d=DwICAg&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=i1cULin_bn1tXhun33udTWyfJa5a0DXu_AhUGpJF-9E&s=d8WhT1rs3NF5IudCJnDFvFy87W1MFRyRUoXvlFeoo20&e=" rel="noreferrer noreferrer" target="_blank">https://urldefense.proofpoint.com/v2/url?u=https-3A__molmod.ugent.be_deltacodesdft&d=DwICAg&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=i1cULin_bn1tXhun33udTWyfJa5a0DXu_AhUGpJF-9E&s=d8WhT1rs3NF5IudCJnDFvFy87W1MFRyRUoXvlFeoo20&e=</a><br>
<br>
I could be wrong, but it seems to be referring to lnsmax and lmax in <br>
case.in1 and GMAX in case.in2 as seen in the WIEN2k usersguide [ <br>
<a href="https://urldefense.proofpoint.com/v2/url?u=http-3A__susi.theochem.tuwien.ac.at_reg-5Fuser_textbooks_usersguide.pdf&d=DwICAg&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=i1cULin_bn1tXhun33udTWyfJa5a0DXu_AhUGpJF-9E&s=9xncYwixf_vmWq4iLvqt1Ac_1AZDwTlEHL8FHaao_20&e=" rel="noreferrer noreferrer" target="_blank">https://urldefense.proofpoint.com/v2/url?u=http-3A__susi.theochem.tuwien.ac.at_reg-5Fuser_textbooks_usersguide.pdf&d=DwICAg&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=i1cULin_bn1tXhun33udTWyfJa5a0DXu_AhUGpJF-9E&s=9xncYwixf_vmWq4iLvqt1Ac_1AZDwTlEHL8FHaao_20&e=</a> ].<br>
<br>
<br>
On 4/13/2018 3:33 AM, Nils Longshower wrote:<br>
> Hi!<br>
><br>
> I have a question on some parameters to increase accuracy. In the <br>
> supplementary materials for the delta tests, the following parameters <br>
> are listed:<br>
><br>
> * largest l-value of nonspherical Hamiltonian and overlap matrix<br>
><br>
> * elements inside the spheres largest l-value in expansion of density <br>
> and potential<br>
><br>
> * largest vector in Fourier expansion of charge density<br>
><br>
><br>
><br>
> Where do I set these parameters?<br>
><br>
><br>
> Best,<br>
> Nils<br>
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