Dear WIEN2k users, Can I ask you some questions about wavefunctions? I hope to calculate some properties using the informations of wavefunctions. If I could understand the format of wavefunctions, I will be able to make a simple program to calculate some properties I want.
There were good messages about this issue, http://zeus.theochem.tuwien.ac.at/pipermail/wien/2010-July/013407.html http://zeus.theochem.tuwien.ac.at/pipermail/wien/2009-October/012079.html http://zeus.theochem.tuwien.ac.at/pipermail/wien/2009-February/012197.html http://zeus.theochem.tuwien.ac.at/pipermail/wien/2006-August/007606.html http://zeus.theochem.tuwien.ac.at/pipermail/wien/2005-August/005665.html and I read userguide, introduction(by S. Cottenier), and Singh's book. However I don't understanding some ideas still. So... could you help me? (1) In case of using WFPRI in case.in1 Here are the informations about the wavefunctions of TiC in case.output1. ==================================================================================================== RECIPROCAL LATTICE VECTORS 1.ENERGY 2.ENERGY 3.ENERGY 4.ENERGY 5.ENERGY 6.ENERGY 7.ENERGY 8.ENERGY 9.ENERGY 0 0 0 0.397668 0.000000 0.000000 0.000000 0.874538 0.000000 0.000000 0.000000 0.000000 REALPART -1 -1 -1 0.160571 -0.213744 0.063162 0.076688 -0.173605 0.164494 0.365820 0.065700 -0.251862 REALPART 1 -1 -1 0.160571 0.010807 0.216013 0.093693 -0.173605 0.207857 -0.281200 0.207174 -0.066659 REALPART -1 1 -1 0.160571 -0.073154 -0.153052 0.163648 -0.173605 0.014673 -0.085825 -0.397011 0.157074 REALPART -1 -1 1 0.160571 -0.151398 0.000200 -0.180654 -0.173605 -0.387024 0.001205 0.124138 -0.342276 REALPART 1 1 -1 0.160571 0.151398 -0.000200 0.180654 -0.173605 -0.387024 0.001205 0.124138 0.342276 REALPART 1 -1 1 0.160571 0.073154 0.153052 -0.163648 -0.173605 0.014673 -0.085825 -0.397011 -0.157074 REALPART -1 1 1 0.160571 -0.010807 -0.216013 -0.093693 -0.173605 0.207857 -0.281200 0.207174 0.066659 REALPART 1 1 1 0.160571 0.213744 -0.063162 -0.076688 -0.173605 0.164494 0.365820 0.065700 0.251862 REALPART 0 0 -2 0.121667 -0.042756 0.043178 0.176478 0.023874 0.000000 0.000000 0.000000 -0.065440 REALPART ... RECIPROCAL LATTICE VECTORS 10.ENERGY 11.ENERGY 12.ENERGY 13.ENERGY 14.ENERGY 15.ENERGY 0 0 0 0.000000 0.000000 0.000000 0.000000 -0.302844 0.000000 -1 -1 -1 0.094600 0.291365 0.000000 0.000000 -0.220060 -0.351710 1 -1 -1 -0.319063 0.225903 0.000000 0.000000 -0.220060 0.351710 ... ==================================================================================================== Q1) The meaning of "K-vectors" (for example, 0 0 0 or -1 -1 -1 or -1 1 -1 ...) Do they mean the direction(or axis) of the plane waves? Q2) The meaning of "REALPART" What is the reason to write ENERGY1~9(marked REALPART) and ENERGY10~15 separately? Q3) The meaning of "#.ENERGY"s I think they are the corresponding (linear-combination) 'coefficients'. Then, what is the shape of the basis? (Is there any recommendable book or paper to find the informations about this basis set?) (2) In case of switching ALM in case.in2 It prints the expansion coefficient Alm, Blm, ... Q4) The authenticity of Alm, Blm, ... For example, according to the equation (2.4) in UG, [wavefunction inside atomic sphere] = SUMlm [ ( Alm * ul + Blm * ul_dot ) * Ylm ] Then, how can I get the informations about ul and ul_dot? (Or, the calculated Alm, Blm, ... values are containing ul and ul_dot?) Thank you for reading this mail. Any response will be very helpful for me. (If I have some misunderstanding, please point out my mistakes!) With best regards Kyohn -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120906/4a2c5dad/attachment.htm>