[Wien] Formula full-potential
Dear Pro. F. Tran Reason do i need details of the potential: Time is coming for me to protect my PhD dissertation as part of the University-supported project. One of the key question that I will answer before the dissertation council is that how formula 2.10 in the userguide's.pdf is formed. The council includes professors from many universities and academies in Russia, so I can't avoid that questions because the reliability of the calculation package depends on the full-potential, and so does my work. With all of my respect, I hope that you can help me with this question about the full-potential. Rest regards PhD. Student Tuan Vu ___ 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] Formula full-potential
Careful, what you said is not completely right, there is a basis although it is more complete than a limited set of Gaussian functions. The angular part (potential, wave function etc) is a truncated spherical harmonic expansion. The radial part of the wavefunction in the spheres is a rather complex expansion - best to read carefully the user guide & lectures for exactly what Lapw, APW+lo are. --- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University http://www.numis.northwestern.edu Corrosion in 4D http://MURI4D.numis.northwestern.edu 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 On Dec 29, 2015 21:49, "delamora" <delam...@unam.mx> wrote: > The point about the full potential is that the radial part inside the > sphere is numerical, you have a net of points going from r=0 to Rmt, so no > basis is needed as in the Gaussian program where the radial part is formed > by gaussian functions. > > > -- > > Tuan, > > What that equation means is that you have a full basis for your > potentials, functions, etc. > > The plane waves outside muffin tin sphere is ok in a region where > the potential does not vary too much, but it is hopeless near the atomic > nuclei where the potential varies as 1/r, near a nucleus the atomic like > functions work well with this kind of potential, so the problem is to match > both functions both in value and in slope at the muffin tin sphere. > > It is like the step function where you have two plane waves with > different frequency and you have to match them at the step. > > > Saludos > > > Pablo > > > -- > *De:* wien-boun...@zeus.theochem.tuwien.ac.at < > wien-boun...@zeus.theochem.tuwien.ac.at> en nombre de Tuan Vu < > kesitinhkhongdu...@gmail.com> > *Enviado:* martes, 29 de diciembre de 2015 09:22 p. m. > *Para:* Wien@zeus.theochem.tuwien.ac.at > *Asunto:* [Wien] Formula full-potential > > Dear Pro. F. Tran > > Reason do i need details of the potential: > > Time is coming for me to protect my PhD dissertation as part of the > University-supported project. > One of the key question that I will answer before the dissertation council > is that how formula 2.10 in the userguide's.pdf is formed. > The council includes professors from many universities and academies in > Russia, so I can't avoid that questions because the reliability > of the calculation package depends on the full-potential, and so does my > work. With all of my respect, I hope that you can help me > with this question about the full-potential. > > Rest regards > PhD. Student Tuan Vu > ___ 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] Formula full-potential
The point about the full potential is that the radial part inside the sphere is numerical, you have a net of points going from r=0 to Rmt, so no basis is needed as in the Gaussian program where the radial part is formed by gaussian functions. Tuan, What that equation means is that you have a full basis for your potentials, functions, etc. The plane waves outside muffin tin sphere is ok in a region where the potential does not vary too much, but it is hopeless near the atomic nuclei where the potential varies as 1/r, near a nucleus the atomic like functions work well with this kind of potential, so the problem is to match both functions both in value and in slope at the muffin tin sphere. It is like the step function where you have two plane waves with different frequency and you have to match them at the step. Saludos Pablo De: wien-boun...@zeus.theochem.tuwien.ac.at <wien-boun...@zeus.theochem.tuwien.ac.at> en nombre de Tuan Vu <kesitinhkhongdu...@gmail.com> Enviado: martes, 29 de diciembre de 2015 09:22 p. m. Para: Wien@zeus.theochem.tuwien.ac.at Asunto: [Wien] Formula full-potential Dear Pro. F. Tran Reason do i need details of the potential: Time is coming for me to protect my PhD dissertation as part of the University-supported project. One of the key question that I will answer before the dissertation council is that how formula 2.10 in the userguide's.pdf is formed. The council includes professors from many universities and academies in Russia, so I can't avoid that questions because the reliability of the calculation package depends on the full-potential, and so does my work. With all of my respect, I hope that you can help me with this question about the full-potential. Rest regards PhD. Student Tuan Vu ___ 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] Formula full-potential
Tuan, What that equation means is that you have a full basis for your potentials, functions, etc. The plane waves outside muffin tin sphere is ok in a region where the potential does not vary too much, but it is hopeless near the atomic nuclei where the potential varies as 1/r, near a nucleus the atomic like functions work well with this kind of potential, so the problem is to match both functions both in value and in slope at the muffin tin sphere. It is like the step function where you have two plane waves with different frequency and you have to match them at the step. Saludos Pablo De: wien-boun...@zeus.theochem.tuwien.ac.at <wien-boun...@zeus.theochem.tuwien.ac.at> en nombre de Tuan Vu <kesitinhkhongdu...@gmail.com> Enviado: martes, 29 de diciembre de 2015 09:22 p. m. Para: Wien@zeus.theochem.tuwien.ac.at Asunto: [Wien] Formula full-potential Dear Pro. F. Tran Reason do i need details of the potential: Time is coming for me to protect my PhD dissertation as part of the University-supported project. One of the key question that I will answer before the dissertation council is that how formula 2.10 in the userguide's.pdf is formed. The council includes professors from many universities and academies in Russia, so I can't avoid that questions because the reliability of the calculation package depends on the full-potential, and so does my work. With all of my respect, I hope that you can help me with this question about the full-potential. Rest regards PhD. Student Tuan Vu ___ 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] Formula full-potential
Hi, I was wrong, since there is no detail on the construction of the potential in Dufek's thesis. To my knowledge, there is unfortunately no document where the construction of the potential is explained in great details specifically for WIEN2k. This is not trivial and made more complicated by the use of cubic harmonics for cubic symmetry. Also, in the interstitial there is the concept of stars which is used for the Fourier coefficients. A few more links to documents which may be helpful depending on what you want to know in particular: http://scitation.aip.org/content/aip/journal/jmp/22/11/10.1063/1.524800 http://journals.aps.org/prb/abstract/10.1103/PhysRevB.26.4571 Actually, for which reason do you need details of the potential? F. Tran On Mon, 14 Dec 2015, Tuan Vu wrote: Dear Prof. F. Tran The links on the site, we did not find detailed information on the construction and use of the full-potential in the code WIEN2k. As you can see the thesis P. Dufek, you mentioned? We will be very grateful, if you send us this thesis, even in hard copy at: Russian Federation, Rostov-on-Dou, pl. Gagarin 1, Don State University, the department of "Electrical and Electronics". Kind Regards Doctor of physical and mathematical sciences, Prof. Lavrentyev A.A. and PhD Student Tuan Vu ___ 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] Formula full-potential
Dear Prof. F. Tran The links on the site, we did not find detailed information on the construction and use of the full-potential in the code WIEN2k. As you can see the thesis P. Dufek, you mentioned? We will be very grateful, if you send us this thesis, even in hard copy at: Russian Federation, Rostov-on-Dou, pl. Gagarin 1, Don State University, the department of "Electrical and Electronics". Kind Regards Doctor of physical and mathematical sciences, Prof. Lavrentyev A.A. and PhD Student Tuan Vu ___ 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] Formula full-potential
A few details here: http://www.springer.com/us/book/9780387287805 http://citeseerx.ist.psu.edu/viewdoc/download?doi=10.1.1.155.1413=rep1=pdf http://iopscience.iop.org/article/10.1088/0953-8984/26/36/363202/pdf The document which contains the largest amount details is probably the thesis from P. Dufek that we have only as a hard copy (no PDF). F. Tran On Wed, 9 Dec 2015, Tuan Vu wrote: Dear All I just read paper “Computation of Materials Properties at the Atomic Scale // Karlheinz Schwarz 2015” (4.2. The choice of the potential) and User's Guide (2.2.3 General considerations, formula 2.10), In its general form the LAPW (APW+lo) method expands the potential in the following form V(r) - inside sphere and outside sphere. Can you tell me where can I find more detailed formula for building potential used in the code WIEN2k? As an example, this is done in optics article “Linear optical properties of solids within the full-potential linearized augmented planewave method // Claudia Ambrosch-Draxl , Jorge O. Sofo // Computer Physics Communications 175 (2006) 1–14.” Kind Regards Tuan Vu PhD Student Rostov-On-Don, Russia. ___ 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] Formula full-potential
Dear All I just read paper “Computation of Materials Properties at the Atomic Scale // Karlheinz Schwarz 2015” (4.2. The choice of the potential) and User's Guide (2.2.3 General considerations, formula 2.10), In its general form the LAPW (APW+lo) method expands the potential in the following form V(r) - inside sphere and outside sphere. Can you tell me where can I find more detailed formula for building potential used in the code WIEN2k? As an example, this is done in optics article “Linear optical properties of solids within the full-potential linearized augmented planewave method // Claudia Ambrosch-Draxl , Jorge O. Sofo // Computer Physics Communications 175 (2006) 1–14.” Kind Regards Tuan Vu PhD Student Rostov-On-Don, Russia. ___ 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
