I'm very sorry to bother your again. Two question: 1. For a system with SOC effect, can I get clean spin contribution by using lapwdm (alpha and beta), since the the orbital can be hard to distinguishe from spin with SOC included. For a system with no SOC, I can forget the orbital moments since the spin texture <ψ|σ|ψ> can be calculated using the spin orperater σ alone and the orbital moments is irrelevant . 2. If I can not get clean spin contribution, I'll have to write down the wavefunction directily and perform <ψ|σ|ψ> by myself. In this case, I'm still confused where I can get the radial wavefunction ul(r,E2,l) file?
2014-11-25 4:08 GMT+08:00 Peter Blaha <pbl...@theochem.tuwien.ac.at>: > As I said before: lapwdm can do the job. > > What I called spin-up/dn partial charges are the products > alpha*alpha and beta*beta, and their difference is Pz. > > The cross-terms, leading to Px and Py are not listed individually, but > they are calculated in lapwdm, but in the output (scfdmup) summed up > over all states (and k-points). > > This was what I already sent before: if you really want it for every state, > you need to run 1 k-point (lapw1 -up/dn; lapwso -up; lapw2 -so -up/dn -all > emin emax; > lapwdm -up -so > > and emin/emax should be set such that only ONE state at the time is > occupied. > > The case.scfdmup file has the info under the label :SPIN > > (but can you really forget the orbital moments ... ?? :ORB ) > > > Am 24.11.2014 14:37, schrieb Fecher, Gerhard: > > I guess you are searching for the x and y components of the spin >> polarisation because usually only the z-component >> Pz = alpha alpha* - beta beta* >> is given (alpha, beta being the "up" and "down" components of a 2 >> component spinor, * means conjugate complex) >> the remaining two components (x and y-component) are >> Px = 2 Re(alpha beta*) (Re = real part) >> Py = -2 Im(alpha beta*) (Im =imaginary part) >> >> it assumed that alpha beta are normalized to alpha alpha* + beta beta* = >> 1, otherwise you need to divide for normalization. >> >> For wave functions that arise from a coherent superposition of spinors >> you should have Px^2 + Py^2 + Pz^2 = P = 1 >> but not for an incoherent superposition of spinors (e.g. two spaghetti >> are crossing), then P may be lower than 1. >> >> if Pz is calculated somewhere in a subroutine, then it should be possible >> to calculate Px and Py >> >> maybe this helps you or Peter to localize the place (subroutine) to look >> for to answer your request. >> >> Problems will appear with the above definition if the "small" coponent of >> a 4 component Dirac spinor is large compared to the "large component" >> >> An old but still very good source about spin polarization is the book of >> J. Kessler "Polarized Electrons" (1976) from Springer (may be it is sold >> out but still available online). >> >> Ciao >> Gerhard >> >> DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: >> "I think the problem, to be quite honest with you, >> is that you have never actually known what the question is." >> >> ==================================== >> Dr. Gerhard H. Fecher >> Institut of Inorganic and Analytical Chemistry >> Johannes Gutenberg - University >> 55099 Mainz >> and >> Max Planck Institute for Chemical Physics of Solids >> 01187 Dresden >> ________________________________________ >> Von: wien-boun...@zeus.theochem.tuwien.ac.at [wien-bounces@zeus.theochem. >> tuwien.ac.at] im Auftrag von huimei liu [wwillfore...@gmail.com] >> Gesendet: Montag, 24. November 2014 13:18 >> An: A Mailing list for WIEN2k users >> Betreff: Re: [Wien] Fwd: >> >> If so, where can I get ul(r,E2,l) file? >> Is there any output files that can directily tell me <ψ|σ|ψ> ? >> Thank you very much! >> >> 2014-11-24 17:20 GMT+08:00 Peter Blaha <pbl...@theochem.tuwien.ac.at< >> mailto:pbl...@theochem.tuwien.ac.at>>: >> The error depends on how large the Blm component is. Usually it should be >> SMALL and therefore for an qualitative analysis negligible. >> >> However, there could be local orbitals and "Clm"s in certain cases, which >> could lead to errors of 100 %. >> >> >> On 11/24/2014 10:00 AM, huimei liu wrote: >> >> Dear Wien2k designers and users: >> It seems I want more than the spin-up and dn contribution for a state. >> I 'd like to draw the spin texture. >> >> I want to calculate the spin direction for a state (k-point + >> band-index) using the formalism <ψ|σ|ψ> to evaluate the x,y and z >> component of spin. Since I can get the Alm and Blm of the Wave function >> :ψ can be written as the sum of [Alm*ul(r)+Blm*ul'(r)]Ylm. Here is the >> question, if I use Alm only to calculate <ψ|σ|ψ>, can I get the close >> answer? Or can anyone tell me the margin of error of using Alm only >> compared with using Alm and Blm toghther. >> >> >> >> _______________________________________________ >> Wien mailing list >> Wien@zeus.theochem.tuwien.ac.at<mailto:Wien@zeus.theochem.tuwien.ac.at> >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> SEARCH the MAILING-LIST at: http://www.mail-archive.com/ >> wien@zeus.theochem.tuwien.ac.at/index.html >> >> >> -- >> >> P.Blaha >> ------------------------------------------------------------ >> -------------- >> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna >> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 >> Email: bl...@theochem.tuwien.ac.at<mailto:bl...@theochem.tuwien.ac.at> >> WIEN2k: http://www.wien2k.at >> WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php >> ------------------------------------------------------------ >> -------------- >> _______________________________________________ >> Wien mailing list >> Wien@zeus.theochem.tuwien.ac.at<mailto:Wien@zeus.theochem.tuwien.ac.at> >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> SEARCH the MAILING-LIST at: http://www.mail-archive.com/ >> wien@zeus.theochem.tuwien.ac.at/index.html >> >> _______________________________________________ >> Wien mailing list >> Wien@zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> SEARCH the MAILING-LIST at: http://www.mail-archive.com/ >> wien@zeus.theochem.tuwien.ac.at/index.html >> >> > -- > ----------------------------------------- > Peter Blaha > Inst. Materials Chemistry, TU Vienna > Getreidemarkt 9, A-1060 Vienna, Austria > Tel: +43-1-5880115671 > Fax: +43-1-5880115698 > email: pbl...@theochem.tuwien.ac.at > ----------------------------------------- > > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: http://www.mail-archive.com/ > wien@zeus.theochem.tuwien.ac.at/index.html >
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