<div>Dear WIEN users,</div> <div> </div> <div>I new to the WIEN code to I'm trying to understand how it works but I need </div> <div>to clear my head about the basis set in case.in1 </div> <div>After reading the manual carefully and S. Cottnier DFT guide, I'm getting confused with the WIEN basis sets, LO and lo. Kindly take a look at my case.in1 below:</div> <div> </div> <div>i) According to case.in1 below, is the basis type APW+lo or LAPW/APW+lo? My </div> <div>reason for asking is that on line 3, the value zero indicates global LAPW but </div> <div>the value 1 in the last column of line 4,5, etc. indicates APW+lo so which one is which </div> <div> </div> <div>ii) I see that additional local orbitals are added to s and p semicore </div> <div>states (at energies -1.38, 0.3). </div> <div>Are they type lo or LO? and how does this describe </div> <div>the same angular momentum at
different energies (eg. 2s ad 3s)</div> <div> </div> <div>The reason why I ask is due to 2 statements by P. Blaha et. al at <A href="http://www.wien2k.at/lapw/">http://www.wien2k.at/lapw/</A>. Under the LAPW method they say:</div> <div> </div> <div>\Begin {quote}</div> <div> </div> <div>In order to improve upon the linearization (i.e. to increase the flexibility of </div> <div>the basis) and to make possible a consistent treatment of semicore </div> <div>and valence states in one energy window (to ensure orthogonality) additional </div> <div>(<EM>k<SUB>n</SUB></EM> independent)basis functions can be added. They are called </div> <div>"local orbitals" (Singh 91) and consist of a </div> <div>linear combination of 2 radial functions at 2 different energies </div> <div>(e.g. at the <EM>3s</EM> and <EM>4s</EM> energy) and one energy derivative </div> <div>(at one of these energies): </div> <div> </div> <div>\end {quote}</div>
<div> </div> <div>Then under the APW+lo method they say:</div> <div> </div> <div>\begin {quote}</div> <div> </div> <div>One can also add a second ``lo'' at a different energy so that both, </div> <div>semicore and valence states, can be described simultaneously. </div> <div> </div> <div>\end {quote}.</div> <div> </div> <div>I am getting confused about the second LO or lo stuff.</div> <div> </div> <div> </div> <div>Thanks a million in advance</div> <div> </div> <div>J A Appleton</div> <div> </div> <div> </div> <div>WFFIL (WFPRI, SUPWF)<BR> 9.0 10 4 (R-MT*K-MAX; MAX L IN WF, V-NM<BR> 0.30 6 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)</div> <div><BR> 0 0.30 0.000 CONT
1<BR> 0 -3.56 0.005 STOP 1<BR> 1 -1.38 0.010 CONT 1<BR> 1 0.30 0.000 CONT 1<BR> 3 0.30 0.010 CONT 1<BR> 2 0.30 0.010 CONT 1<BR></div>