Re: [Wien] Extraction of atomic sphere potential
VZERO is certainly only a small contribution, but you also have the Hartree and the XC potential. 2 more comments: In the scalar relativistic approximation, the s-wavefunction diverges at the nucleus (contributing to some Hartree-potential) and in particular r0 (the first radial mesh-point) can be different for different atoms (r0 is much larger for light atoms and much smaller for heavier ones. In any case, even the smallest r0 (1^-5 bohr) is not quite zero and extrapolation to r=0 is difficult. You can use R2V in case.in0 and look at Coulomb (nuclear + Hartree) and V-XC individually. (Be careful when plotting with lapw5. it does a linear interpolation between r-points, but also an extrapolation from r0 to zero, which can be very wrong, it is better to plot the r2v potentials using directly the radial mesh). Am 01.07.2023 um 01:24 schrieb Artem Tarasov via Wien: Dear Prof Peter Blaha, If possible, I would like to discuss another question regarding MT-potentials. I am currently trying to work with them using .vsp and .vtotal files. From general considerations it seems obvious that the dependence V(r)*r in the hartree/bohr axes should take the Z value for a given atom when r approaching the nucleus. However, I see that the values, to which the potentials from these files tend to, differ to some degree from Z. And this difference is not equal to VZERO (which was my first attempt to explain what happens). And at all I am puzzled by the fact, that when one considers the calculation of a unit cell, consisting of different atoms, potential of each of them differs from corresponding Z by its own value. Could you please explain to me the reason for this? Best regards, Artem Tarasov ___ 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. f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-158801165300 Email: peter.bl...@tuwien.ac.at WWW: http://www.imc.tuwien.ac.at WIEN2k: http://www.wien2k.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
Re: [Wien] Extraction of atomic sphere potential
Dear Prof Peter Blaha, If possible, I would like to discuss another question regarding MT-potentials. I am currently trying to work with them using .vsp and .vtotal files. From general considerations it seems obvious that the dependence V(r)*r in the hartree/bohr axes should take the Z value for a given atom when r approaching the nucleus. However, I see that the values, to which the potentials from these files tend to, differ to some degree from Z. And this difference is not equal to VZERO (which was my first attempt to explain what happens). And at all I am puzzled by the fact, that when one considers the calculation of a unit cell, consisting of different atoms, potential of each of them differs from corresponding Z by its own value. Could you please explain to me the reason for this? Best regards, Artem Tarasov ___ 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] Extraction of atomic sphere potential
Thank you so much for your help. Best regards, Artem Tarasov ___ 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] Extraction of atomic sphere potential
The radial mesh is given as (see UG, struct file) r_i = r0 *exp((i-1)*dx). r0 , NPT and RMT are gven in the struct file and from r_NPT=RMT=r0*exp((NPT-1)*dx) you can calculate dx. Am 16.06.2023 um 23:34 schrieb Artem Tarasov via Wien: Dear Prof Peter Blaha, thank you for your feedback. I'm sorry for such a vague question. Nevertheless, you have given me the answer I need. I was looking for the sperically averaged density as function of distance from the nucleus and now I see that the .clmsum file is exactly it. If possible, please answer one more question, where can I find a radial mesh values for r^2 * C_00(r) specified in this file? Best regards, Artem Tarasov ___ 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. f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-158801165300 Email: peter.bl...@tuwien.ac.at WWW: http://www.imc.tuwien.ac.at WIEN2k: http://www.wien2k.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
Re: [Wien] Extraction of atomic sphere potential
Dear Prof Peter Blaha, thank you for your feedback. I'm sorry for such a vague question. Nevertheless, you have given me the answer I need. I was looking for the sperically averaged density as function of distance from the nucleus and now I see that the .clmsum file is exactly it. If possible, please answer one more question, where can I find a radial mesh values for r^2 * C_00(r) specified in this file? Best regards, Artem Tarasov ___ 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] Extraction of atomic sphere potential
You need to be a bit more specific. are you talking about the "radial density" (potential), i.e. the sperically averaged density as function of distance from the nucleus ? This can be obtained by reading the clmsum/val/... file (the LM=0 0 component contains r^2 * C_00(r), which needs to be multiplied by 1/sqrt(4 pi) to obtain r^2 rho. (The factor depends on which file you read), see the header of the file) or The density in a sphere in a particular plane on a 2D grid, or in a full sphere on a 3D grid ? For the latter you can use lapw5 / 3ddens. In addition, you can modify case.clmsum/val/r2v/coulomb/potential and set the number of Fourier coefficients to zero. Am 16.06.2023 um 16:36 schrieb Artem Tarasov via Wien: Dear wien2k users, I am looking for a way to extract atomic potential or electron density within a specific MT sphere. Have you ever faced a similar task? How could this be done? Best regards, Artem Tarasov ___ 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. f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-158801165300 Email: peter.bl...@tuwien.ac.at WWW: http://www.imc.tuwien.ac.at WIEN2k: http://www.wien2k.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
Re: [Wien] Extraction of atomic sphere potential
Please clarify. Do you mean the average (:VCOUL in case.scf0 for potential), charge (use aim) or what? -- Professor Laurence Marks (Laurie) Department of Materials Science and Engineering, Northwestern University www.numis.northwestern.edu "Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Györgyi On Fri, Jun 16, 2023, 17:41 Artem Tarasov via Wien < wien@zeus.theochem.tuwien.ac.at> wrote: > Dear wien2k users, > > I am looking for a way to extract atomic potential or electron density > within a specific MT sphere. Have you ever faced a similar task? How > could this be done? > > > Best regards, > Artem Tarasov > ___ > 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
