The wf is written als psi(r)_k = Sum(K) c_K exp(iKr) So obviously the 3 numbers are the K-vectors (full reciprocal space lattice vectors) and the number is the corresponding c_K coefficient. This c_K is here just a real number, sumetimes it could be a complex number. and of course the c_K is different for each eigenvalue (1. 2.... energy)
> 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 > 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 > > > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > -- Peter Blaha Inst.Materials Chemistry TU Vienna Getreidemarkt 9 A-1060 Vienna Austria +43-1-5880115671
