<p>Dear WIEN2k users,</p>
<p>Can I ask you some questions about wavefunctions?<br>I hope to calculate some properties using the informations of wavefunctions.<br>If I could understand the format of wavefunctions,<br>I will be able to make a simple program to calculate some properties I want.</p>
<p>There were good messages about this issue,<br><a href="http://zeus.theochem.tuwien.ac.at/pipermail/wien/2010-July/013407.html">http://zeus.theochem.tuwien.ac.at/pipermail/wien/2010-July/013407.html</a><br><a href="http://zeus.theochem.tuwien.ac.at/pipermail/wien/2009-October/012079.html">http://zeus.theochem.tuwien.ac.at/pipermail/wien/2009-October/012079.html</a><br>
<a href="http://zeus.theochem.tuwien.ac.at/pipermail/wien/2009-February/012197.html">http://zeus.theochem.tuwien.ac.at/pipermail/wien/2009-February/012197.html</a><br><a href="http://zeus.theochem.tuwien.ac.at/pipermail/wien/2006-August/007606.html">http://zeus.theochem.tuwien.ac.at/pipermail/wien/2006-August/007606.html</a><br>
<a href="http://zeus.theochem.tuwien.ac.at/pipermail/wien/2005-August/005665.html">http://zeus.theochem.tuwien.ac.at/pipermail/wien/2005-August/005665.html</a><br>and I read userguide, introduction(by S. Cottenier), and Singh's book.</p>
<p>However I don't understanding some ideas still.<br>So... could you help me?</p>
<p> </p>
<p>(1) In case of using WFPRI in case.in1</p>
<p>Here are the informations about the wavefunctions of TiC in case.output1.</p>
<p>====================================================================================================</p>
<p> RECIPROCAL LATTICE VECTORS</p>
<p> 1.ENERGY 2.ENERGY 3.ENERGY 4.ENERGY 5.ENERGY 6.ENERGY 7.ENERGY 8.ENERGY 9.ENERGY<br> 0 0 0<br> 0.397668 0.000000 0.000000 0.000000 0.874538 0.000000 0.000000 0.000000 0.000000 REALPART<br>
-1 -1 -1<br> 0.160571 -0.213744 0.063162 0.076688 -0.173605 0.164494 0.365820 0.065700 -0.251862 REALPART<br> 1 -1 -1<br> 0.160571 0.010807 0.216013 0.093693 -0.173605 0.207857 -0.281200 0.207174 -0.066659 REALPART<br>
-1 1 -1<br> 0.160571 -0.073154 -0.153052 0.163648 -0.173605 0.014673 -0.085825 -0.397011 0.157074 REALPART<br> -1 -1 1<br> 0.160571 -0.151398 0.000200 -0.180654 -0.173605 -0.387024 0.001205 0.124138 -0.342276 REALPART<br>
1 1 -1<br> 0.160571 0.151398 -0.000200 0.180654 -0.173605 -0.387024 0.001205 0.124138 0.342276 REALPART<br> 1 -1 1<br> 0.160571 0.073154 0.153052 -0.163648 -0.173605 0.014673 -0.085825 -0.397011 -0.157074 REALPART<br>
-1 1 1<br> 0.160571 -0.010807 -0.216013 -0.093693 -0.173605 0.207857 -0.281200 0.207174 0.066659 REALPART<br> 1 1 1<br> 0.160571 0.213744 -0.063162 -0.076688 -0.173605 0.164494 0.365820 0.065700 0.251862 REALPART<br>
0 0 -2<br> 0.121667 -0.042756 0.043178 0.176478 0.023874 0.000000 0.000000 0.000000 -0.065440 REALPART<br>...</p>
<p> RECIPROCAL LATTICE VECTORS</p>
<p> 10.ENERGY 11.ENERGY 12.ENERGY 13.ENERGY 14.ENERGY 15.ENERGY<br> 0 0 0<br> 0.000000 0.000000 0.000000 0.000000 -0.302844 0.000000<br> -1 -1 -1<br> 0.094600 0.291365 0.000000 0.000000 -0.220060 -0.351710<br>
1 -1 -1<br> -0.319063 0.225903 0.000000 0.000000 -0.220060 0.351710<br>...</p>
<p>====================================================================================================</p>
<p>Q1) The meaning of "K-vectors" (for example, 0 0 0 or -1 -1 -1 or -1 1 -1 ...)<br>Do they mean the direction(or axis) of the plane waves?</p>
<p>Q2) The meaning of "REALPART"<br>What is the reason to write ENERGY1~9(marked REALPART) and ENERGY10~15 separately?</p>
<p>Q3) The meaning of "#.ENERGY"s<br>I think they are the corresponding (linear-combination) 'coefficients'. Then, what is the shape of the basis?<br>(Is there any recommendable book or paper to find the informations about this basis set?)</p>
<p> </p>
<p>(2) In case of switching ALM in case.in2</p>
<p>It prints the expansion coefficient Alm, Blm, ...</p>
<p>Q4) The authenticity of Alm, Blm, ...<br>For example, according to the equation (2.4) in UG,<br>[wavefunction inside atomic sphere] = SUMlm [ ( Alm * ul + Blm * ul_dot ) * Ylm ]<br>Then, how can I get the informations about ul and ul_dot?<br>
(Or, the calculated Alm, Blm, ... values are containing ul and ul_dot?)</p>
<p> </p>
<p>Thank you for reading this mail.<br>Any response will be very helpful for me.<br>(If I have some misunderstanding, please point out my mistakes!)</p>
<p>With best regards</p>
<p>Kyohn</p>