Re: [Wien] How to subtract a particular orbital character from a valence electronic density?
lapw2 -eece is certainly an option to plot densities of s,p,d character, however, only INSIDE the atomic sphere, and you do not get any hints about hybridization and sign of the s or d-wavefunction either. Eventually you would have to patch the code and plot not only a d-density, but also a splitting into different m-values I'm confused by your statements: 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 This you get from the partial DOS (around the fermi level) 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 Unfortunately I do not understand this line, thus I cannot help: What is rho(x,y,z) and rho(y,x,z) ??? and where enters s,p,d ... here ?? The partial charges (for each state as printed in output2 with the -qtl option) are Integrals of certain character, and the partial DOS is then the Integral over the BZ. Also note: In general, there is no unique way to decompose the density in the interstital (if you need a certain decomposition and integration over all space, the decomposition into Wannier orbitals might still be the best (only) choice). 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 On 07/23/2014 08:10 AM, novakp 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
Re: [Wien] How to subtract a particular orbital character from a valence electronic density?
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. 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
Re: [Wien] How to subtract a particular orbital character from a valence electronic density?
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. 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] How to subtract a particular orbital character from a valence electronic density?
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
Re: [Wien] How to subtract a particular orbital character from a valence electronic density?
A kluge thought, there may be a more elegant method. s-like densities (not orbitals) are just in the L=0 (but there is also the p*p, d*d etc density) p-like density is in the L=2 (but there is also d*s d-like density is in the L=4 etc You could edit case.in2 to just project out various different terms and run lapw2, then do lapw5 and probably get what you want but some careful subtractions/additions (probably with a small piece of code rather than automatically). This would only work within the muffin tins (I believe). Otherwise I suspect you will have to do some coding, perhaps take the parts of lapw2/qtl which pick the orbital character and merge this with (for instance) filtvec. On Mon, Jul 21, 2014 at 8:40 AM, Martin Gmitra martin.gmi...@gmail.com wrote: 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 -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu 1-847-491-3996 Co-Editor, Acta Cryst A Research is to see what everybody else has seen, and to think what nobody else has thought Albert Szent-Gyorgi ___ 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
Re: [Wien] How to subtract a particular orbital character from a valence electronic density?
On 07/21/2014 03:40 PM, Martin Gmitra wrote: 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? If the bands in question are fully occupied, you could use Wannier functions. Transform “all” bands to s,p,d-like WFs in one Wannier projection (using wien2wannier http://www.ifp.tuwien.ac.at/forschung/arbeitsgruppen/cms/software-download/wien2wannier/ and Wannier90 http://www.wannier.org/), then either compute the density |w(r)|² of the d-like WFs using ‘wplot’ and subtract from the total density computed by lapw5; or add the densities of the other WFs from ‘wplot’. Some points to keep in mind if you decide to try this: * The wave functions output by wplot are currently not normalized to unity. If you mix densities from lapw5 and wplot, you need to control this carefully. * The WFs are not atomic orbitals, i.e. you will not get exactly what you describe (depending on what you want to do, I suppose this might be an advantage or a disadvantage). Qualitatively, the more bands you include in your projection, the more they will approach the atomic orbitals. See http://arxiv.org/abs/1405.3804 or http://arxiv.org/abs/1405.7232 for discussions of this with respect to specific materials. This means you should think carefully about what kind of projection is appropriate. * While anything you do with QTLs or similar will be limited to the MT spheres, the WFs are not affected by RMTs. Of course, for very localized states this will make little difference. Elias -- Elias Assmann Institute of Solid State Physics Vienna University of Technology http://www.ifp.tuwien.ac.at/cms/ ___ 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
