<html><head></head><body><div style="color:#000; background-color:#fff; font-family:Helvetica Neue-Light, Helvetica Neue Light, Helvetica Neue, Helvetica, Arial, Lucida Grande, Sans-Serif;font-size:16px"><div id="yiv3167009025"><div id="yiv3167009025yui_3_16_0_ym19_1_1485950654955_5797" style="font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, Sans-Serif;font-size:16px;">Dear WIEN2k users,<div class="yiv3167009025y_msg_container" id="yiv3167009025yui_3_16_0_ym19_1_1485950654955_5801"><div id="yiv3167009025"><div id="yiv3167009025yui_3_16_0_ym19_1_1485950654955_5803"><div id="yiv3167009025yui_3_16_0_ym19_1_1485950654955_5802" style="color:#000;background-color:#fff;font-family:Helvetica Neue-Light, Helvetica Neue Light, Helvetica Neue, Helvetica, Arial, Lucida Grande, Sans-Serif;font-size:16px;">
<div id="yiv3167009025yui_3_16_0_ym19_1_1485797696484_7855"> </div>
<div id="yiv3167009025yui_3_16_0_ym19_1_1485797696484_7856">I recently started studying ReSi2 and was immediately
puzzled while doing basic SCF and DOS calculations.</div>
<div id="yiv3167009025yui_3_16_0_ym19_1_1485797696484_7857"> </div>
<div id="yiv3167009025yui_3_16_0_ym19_1_1485797696484_7858">The structure file is attached, RMT of Re is 2.2, RMT of Si
is 2.03.</div>
<div id="yiv3167009025yui_3_16_0_ym19_1_1485797696484_7859"> </div>
<div id="yiv3167009025yui_3_16_0_ym19_1_1485797696484_7860">Initialization was done with the following parameters:</div>
<div id="yiv3167009025yui_3_16_0_ym19_1_1485797696484_7861">init_lapw -b -vxc 5 -ecut -8 -rkmax 8 -numk 1000 -sp</div>
<div id="yiv3167009025yui_3_16_0_ym19_1_1485797696484_7862"> </div>
<div id="yiv3167009025yui_3_16_0_ym19_1_1485797696484_7863">Checking the output (also attached) I can see that:</div>
<div id="yiv3167009025yui_3_16_0_ym19_1_1485797696484_7864">For Re</div>
<div id="yiv3167009025yui_3_16_0_ym19_1_1485797696484_7865">States 1s, 2s, 2p, 3s, 3p, 3d, 4s, 4p, 4d are treated as
core states </div>
<div id="yiv3167009025yui_3_16_0_ym19_1_1485797696484_7866">States 5s, 5p, 4f may be considered as semi-core states (energy
range: -6.29…-3 Ry)</div>
<div id="yiv3167009025yui_3_16_0_ym19_1_1485797696484_7867">States 5d, 6s are considered as valence states </div>
<div id="yiv3167009025yui_3_16_0_ym19_1_1485797696484_7868">For Si:</div>
<div id="yiv3167009025yui_3_16_0_ym19_1_1485797696484_7869">States 1s, 2s are treated as core states </div>
<div id="yiv3167009025yui_3_16_0_ym19_1_1485797696484_7870">States 2p may be considered as semi-core states (energy around:
-7 Ry)</div>
<div id="yiv3167009025yui_3_16_0_ym19_1_1485797696484_7871">States 3s, 3p are considered as valence states</div>
<div id="yiv3167009025yui_3_16_0_ym19_1_1485797696484_7872"> </div>
<div id="yiv3167009025yui_3_16_0_ym19_1_1485797696484_7873">After Running SCF calculations with:</div>
<div id="yiv3167009025yui_3_16_0_ym19_1_1485797696484_7874">runsp_lapw -p -ec 0.00001 -cc 0.0001 -NI</div>
<div id="yiv3167009025yui_3_16_0_ym19_1_1485797696484_7875">and calculating DOS, I found out that I do not see 4f of Re (which
I expect to be at -40 eV as a huge peak), 5s of Re (-80 eV), or 2p of Si (-90
eV) at all (!!!) Please see attached the figures of DOS. (I also attach int-file
to make sure that I did want DOS starting from -10.5 Ry) </div>
<div id="yiv3167009025yui_3_16_0_ym19_1_1485797696484_7876"> </div>
<div id="yiv3167009025yui_3_16_0_ym19_1_1485797696484_7877">I am really puzzled with this and will be grateful for any
comments/suggestions.</div>
<div id="yiv3167009025yui_3_16_0_ym19_1_1485797696484_7878"> </div>
<div id="yiv3167009025yui_3_16_0_ym19_1_1485797696484_7879">P.S. My ultimate goal is to calculate XPS spectra to be able
to see 4f7/2 and 4f5/2 splitting. I guess for this I will have to introduce a
hole (?) in a semi-core state. I know how to do that in a core-state but I am
not sure how to do that for a semi-core. Any comments/suggestions on this
matter will be received with much appreciation as well.</div>
<div id="yiv3167009025yui_3_16_0_ym19_1_1485797696484_7880"> </div>
<div id="yiv3167009025yui_3_16_0_ym19_1_1485797696484_7881">Thank you in advance for your help,</div>
<div id="yiv3167009025yui_3_16_0_ym19_1_1485797696484_7882">Yevgen Melikhov.</div>
<div id="yiv3167009025yui_3_16_0_ym19_1_1485797696484_7883">(Institute of Physics PAS, Warsaw)</div>
<div id="yiv3167009025yui_3_16_0_ym19_1_1485797696484_7884"> </div>
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