Re: [Wien] Extraction of atomic sphere potential

, 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

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

Re: [Wien] Extraction of atomic sphere potential

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/lis

[Wien] Extraction of atomic sphere potential

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

[Wien] The problem for atomic forces in the supercells of lanthanides compounds

the limitations of the open core approximation, but in my calculations of crystal electric field parameters it is an absolutely necessary step. Best regards, Artem Tarasov Department of Solid State Electronics Saint Petersburg University ___ Wien

[Wien] The problem for atomic forces in the supercells of lanthanides compounds

) Thank you in advance for your help. Best regards, Artem Tarasov Department of Solid State Electronics Saint Petersburg University ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the

[Wien] Compiling WIEN2k with AOCL for AMD processors

CS libraries by AMD BLIS. Best regards, Artem Tarasov Department of Solid State Electronics Saint Petersburg University ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST a

Re: [Wien] A new question about the spin texture calculations in WIEN2k

Dear Yundi Quan, thank you for your comment. I knew that but it just slipped my mind. It’s the regrettable omission. When case.klist and case.klist_band are identical, running “x lapw2 -so -up” and “x lapw2 -so -up -band” leads to identical results of lapwdm. Sincerely yours, Artem

Re: [Wien] A new question about the spin texture calculations in WIEN2k

tures that are in agreement with the results of other codes. So, I’m very grateful you for your invaluable advices. I think that I have finally reached my goal. Sincerely yours, Artem Tarasov Department of Solid State Electronics SPSU. ___ Wien mailing

Re: [Wien] A new question about the spin texture calculations in WIEN2k

fully understand a difference between these two options for only one k-point. So, I’m confused again but now I feel that I am very close to resolving my long-standing task. Would you be so kind to help me to figure out these two facts? Sincerely yours, Artem Tarasov Department of Solid State

Re: [Wien] A new question about the spin texture calculations in WIEN2k

interpreting sx,sy,sz values for a certain (E,k)-state. Sincerely yours, Artem Tarasov Department of Solid State Electronics SPSU. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the

[Wien] A new question about the spin texture calculations in WIEN2k

lapw2 doesn’t effect on the result of lapwdm and I get the same values of sx, sy, sz for all energy values. I just don’t understand why it happens. Could anyone help me with this problem? Sincerely yours, Artem Tarasov Department of Solid State Electronics

[Wien] Characters of atoms in the fold2bloch bands.

inks that exist between k-points in the initial supercell and the list of k-points of the 1x1 unit cell created by fold2bloch? Thanks for help. Sincerely yours, Artem Tarasov Department of Solid State Electronics Saint Petersburg State University. ___ Wi

Re: [Wien] Fwd: Re: Components of spin momentum in crystal coordinate system

se.scfdmup file. Sincerely yours, Artem Tarasov Department of Solid State Electronics SPSU. ___ 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-a

[Wien] Fwd: Re: Components of spin momentum in crystal coordinate system

not their absolute values. Could you kindly explain me how I can extract these values from output files of lapwdm? Sincerely yours, Artem Tarasov Department of Solid State Electronics SPSU. ___ Wien mailing list Wien@zeus.theochem.tuwien.

[Wien] Spin expectation values

ons in each k-point of a band structure. Does Wien2K has similar functionality? Sincerely yours, Artem Tarasov Department of Solid State Electronics SPSU. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/li