Dear Pavel, Thanks for your message.
Just a short question, is the -eece compatible with the -all emin emax option? I see that x script generates in2c(eece) file with -12Ry for valence bottom and manual modification of the input yields lapw2 to crash while reading weights files (I think I need to modify the defs to point to weightsoup/dn). Best wishes to Prague! Martin On Wed, Jul 23, 2014 at 8:10 AM, novakp <nov...@fzu.cz> wrote: > On 2014-07-22 16:43, Martin Gmitra wrote: >> >> Dear all, >> >> Thanks for your replays. The system we study is a >> semiconductor/ferromagnet heterostructure (slab) with spin-orbit and >> spin-polarization included. We think that separation of d and s >> orbital contribution to the electronic (density of) states around >> Fermi level would help us to understand difference in FMR and lateral >> transport experiments. The experiments are differently sensitive to >> the two-fold and four-fold symmetry of the system as the number of the >> ferromagnet layers grows. We think that the experiments are >> differently sensitive to the d and s electrons. >> >> The slab contains many electrons therefore wannierization might be >> rather difficult task (thanks to Ellias). The case.sigma subtraction >> simply removes symmetric say d orbitals while the quantity of interest >> Integral[rho(x,y,z) - rho(y,x,z)]dxdy remains untouched (thanks for >> hints to prof. Blaha). The s*d density separation is in our case >> crucial, therefore I guess, we can not play with the LM components >> (thanks for suggestion to prof. Marks). The other suggestion going >> through the lapw2/qtl and patching it to the filvec is not clear for >> me. I think that a possible way would be to do an LM decomposition of >> the (selected) partial charges and write them to case.clmval. I see in >> the code that similar information is stored in help files, or? >> >> Best, >> Martin >> Uni Regensburg >> >> >> On Tue, Jul 22, 2014 at 1:25 PM, Peter Blaha >> <pbl...@theochem.tuwien.ac.at> wrote: >>> >>> I'm not really sure what the purpose of this exercise should be, but >>> anyway: >>> >>> x lapw2 -all e1 e2 >>> >>> check case.output2 (case.scf2) the :QTLxxx lines, which list the partial >>> charges of s,p,d,.. like charge. >>> >>> Suppose you find on atom 1 0.55 "d-charge" and want to subtract this from >>> your density in lapw5, then edit case.inst, put "P" and an occupation of >>> 0.55 into the "d"-line of the first atom and produce the case.sigma file. >>> >>> A difference density plot using lapw5 will show the valence density of >>> the >>> selected energy region minus an atomic d-density of the first atom >>> (assuming an occupation of 0.55 electrons). >>> >>> Note, however, that the 0.55 d-electrons of case.scf2 are only inside the >>> atomic sphere, while the "input 0.55" in case.inst is the total >>> occupation. >>> You would have to look into case.outputst and find out how many >>> d-electrons >>> are within the sphere. While this difference is small for localized 3d >>> electrons (and large spheres), it will not work at all for delocalized >>> densities of eg. 4s character, .... >>> >>> Therefore my doubts that such a plot will really give you an >>> interpretable >>> information. "Hybridization" is found from partial charges, eg. from >>> partial >>> DOS or directly from case.scf2. >>> >>> > Dear Martin, > > using > lapw2 -eece > it is easy to extract for any selected L and atom corresponding density, > moreover it is in usual format. > > Pavel > >>> Am 21.07.2014 15:40, schrieb Martin Gmitra: >>>> >>>> >>>> Dear Wien2k users, >>>> >>>> I would like to plot valence density (lapw5) in a narrow energy window >>>> around Fermi level (calculated by lapw2 -all flag) to which I would >>>> like to subtract specific atomic orbital character. Say that the >>>> density can be expressed as a combination (due to hybridization) of >>>> atomic orbitals rho(r)=A(r) s + B(r) p + C(r) d + ..., where the >>>> coefficients A(r), B(r), C(r), ... reflect hybridization. My case >>>> would be to subtract, say d-orbitals as rho(r) - C(r) d. This differs >>>> from modifying case.inst (lstart -sigma flag) and subtracting >>>> case.sigma. >>>> >>>> It looks like to dig in QTL files or can you provide another solution >>>> or hint how to start? >>>> >>>> Best regards, >>>> Martin Gmitra >>>> Uni Regensburg >>>> _______________________________________________ >>>> 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 >>> +43-1-5880115671 >>> >>> _______________________________________________ >>> 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 >> >> _______________________________________________ >> 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 > > _______________________________________________ > 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 _______________________________________________ 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