<div dir="auto"><span style="font-family:sans-serif">"besides the statement: be careful with the energy parameter (very fine E-search</span><span style="font-family:sans-serif"> in case.in1)"</span><div dir="auto"><font face="sans-serif">N.B.</font>, one does not need a fine search in the more recent Wien2k, only in the older versions.</div><div dir="auto"><br></div><div dir="auto">I seem to remember that GMax 20 mainly cancels out for LDA/GGA -- I would always use it (or more) for a meta GGA.<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 class="gmail_extra" dir="auto"><br><div class="gmail_quote">On Nov 13, 2017 2:00 PM, "Peter Blaha" <<a href="mailto:pblaha@theochem.tuwien.ac.at">pblaha@theochem.tuwien.ac.at</a>> wrote:<br type="attribution"><blockquote class="quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div class="quoted-text">> 1- Computing the atomic energies of atoms like N and P in an FCC cell is<br>
> ok, however for O atom the high symmetry of the FCC cell results in 1/3<br>
> occupancies (for the 4th p electron of O) in the spin down case. Only<br>
> using a lower symmetry cell (orthorhombic) for O atom eliminates this issue.<br>
<br>
</div>This is true, however, for O this is a very small (negligible) energy<br>
difference. It is a bit more important (also to help convergence) for<br>
transition metals or even lanthanides.<br>
<div class="quoted-text"><br>
> 2- For very small RMTs (e.g. 1.1 for O) one needs a large value of Gmax<br>
> (~20).<br>
<br>
</div>Again true. GMAX for small spheres has some effect on E-tot. I have not<br>
cross checked if this truncation cancels out in the energy differences.<br>
<div class="quoted-text"><br>
> Using RMT = 1.1 for O in a compound will require one to use too small<br>
> RMTs for large atoms. For example if we use RMT = 1.1 for O in compounds<br>
> like SnO2, this will require one to use an RMT ~ 1.6 for Sn (RMTs<br>
> difference should not be > 30 %). This means that the ecut should be set<br>
> < -9.8 Ry which includes the 4s electrons to valence states. What are<br>
> the consequences?<br>
<br>
</div>Without test: I would "break" my own rules and set the Sn sphere still<br>
to 2.0 or 2.2 (such that no core leakage occurs at ecut=-6). I would not<br>
expect ghostbands coming up. This rule usually applies to cases where<br>
one atom could have very large RMT (2.5 or even larger) and probably<br>
converges rapidly (eg. alkali(earth) atoms in TM perovskites, ...)<br>
<br>
But in principle there is nothing to say against Sn 4s as valence,<br>
besides the statement: be careful with the energy parameter (very fine<br>
E-search in case.in1) and make sure that RKmax is sufficient for such<br>
localized states.<br>
<br>
<br>
><br>
> Best Regards,<br>
><br>
> Alay<br>
<div class="quoted-text">><br>
><br>
><br>
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<div class="quoted-text">><br>
<br>
--<br>
------------------------------<wbr>------------------------------<wbr>--------------<br>
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982<br>
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