<div>Dear Prof. Peter,</div>
<div>With regard to querry by Zhang, I am still confused with your answers to finding the wavefunctions.</div>
<div>The novel method adopted in wien2k code by using DFT/FP-LAPW is really outstanding. I am also interested in getting the wavefunctions/orbitals for a particular case which corresponds to electrons responsible for the DOS states correlated to energy bands for aparticular system. For example, in transition from valence to conduction bands in semiconductors, electron states are defined by wavefunctions pertaining to particular symmetry points/directions as allowed by symmetry operations and sgroup.</div>
<div>Can you please help with this finding of the wavefunctions.</div>
<div>Apologise for a long querry.</div>
<div>Kindest regards,</div>
<div>R.K.Thapa</div>
<div>Mizoram Univesity</div>
<div>India</div>
<div>==========================<br><br></div>
<div class="gmail_quote">On Sat, Jul 10, 2010 at 11:56 AM, Peter Blaha <span dir="ltr"><<a href="mailto:pblaha@theochem.tuwien.ac.at">pblaha@theochem.tuwien.ac.at</a>></span> wrote:<br>
<blockquote style="BORDER-LEFT: #ccc 1px solid; MARGIN: 0px 0px 0px 0.8ex; PADDING-LEFT: 1ex" class="gmail_quote">
<div class="im">> I would like to get some more detailed information about the wave function calculated from the program.<br>><br>> Are there any utility programs that allow me to query the wave function? If not, which file(s) have the wave function and what is the format for the wave function output?<br>
<br></div>I am not sure what you mean by wavefunction.<br>The coefficients of the APW expansion of the wavefunctions are stored in<br>case.vector. This file, however is<br>unformatted and thus not readable.<br>You can also print them in lqapw& (see UG)<br>
<br>You can calculte abd plot the wf in a plane using lapw7<br><br>and finally; the switch ALM in cqse.in2 prints the Alm,... expansion<br>coefficients as well as the radial paet/<br>
<div class="im"><br>> In a system with inversion symmetry, are the parity symmetry enforced for the wave function? If so how do I determine the parity of a particular wave function?<br><br></div>x irrep gives you the irreducible representqtions.<br>
<div class="im"><br>> How do I calculate the expectation value of a particular physical property? If so for which quantities I can calculate the expectation values? I am particularly interested in expectations of orbital momentum.<br>
<br></div>The orbital momentum is calculated in lapwdm<br>
<div class="im"><br>><br>> I understand that some of the questions may be asked and/or answered previously. If that is the case I would also really appreciate any information about how to find these answers.<br><br>
</div>Type help_lapw<br>and in the pdf file search for orbital moment (or similar)<br><br><br> P.Blaha<br>--------------------------------------------------------------------------<br>
<font color="#888888">Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>Phone: +43-1-58801-15671 FAX: +43-1-58801-15698<br>Email: <a href="mailto:blaha@theochem.tuwien.ac.at">blaha@theochem.tuwien.ac.at</a> WWW: <a href="http://info.tuwien.ac.at/theochem/" target="_blank">http://info.tuwien.ac.at/theochem/</a><br>
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