Re: [Wien] The crystal structure of nanoparticle structure
Thanks Pr Blaha for the procedure but before seeing your answer I have tried the following procedure to get the structure of 14 atoms and I want to know if it's true or not. * supercell 1*1*1 P * space of 20 Bohr * Repetition * Sgroup and accept the new structure and I got a unit cell in a box With supercell 2*2*2 P I could get structure of 63 atoms But I don't know to get the structure of 35 atoms. My best regards -- ___ 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] Spin Susceptibility (Manual Version 21.1)
Dear Peter and Robert, I was wondering about the equation (5.1) for the spin susceptibility given on page 100 of the manual For the molar suceptibility, one should not need to divide by the volume, and the factor 6.258116 is strange to me. The equation seems to not reflect the results published in J Phys Chem C 119 (2015) 19390. I guess it should be chi_s [cm^3/mol] = 0.5584939 *m[mu_B] / B[T] if I got the involved values for the physical constants correct to convert from atomic units to cgs. This reproduces the result for the molar suceptibility that I tested for Cu at a field of 200 T that is 11.17 x 10^-6 cm^3/mol. (Note: conversion of susceptibility chi[SI]=4*pi*chi[cgs], care may also be taken for which type of cell the calculation took place, in case of centered cells.) The volume susceptibility, which is dimensionless in SI units, is given by chi_V = M/H = m / (H * V) = (m *mu_0) / (B * V) M=m/V magnetisation = magnetic moment m per volume V, H magnetic field, induction B = mu_0 * H, mu_0 vacuum permeability (conversion of vacuum permeability from cgs to SI = 4*pi *10^-7, in SI system M and H have the same physical unit A/m !) Further, one needs because of chi_mol = chi_V * m_m / rho m_m / rho = N_A * V (m_m = mass, rho = mass density, N_A = Avogadro constant) such that the V cancels out in the equation for the molar susceptibility. Additional questions: Does the programm use internally the magnetic induction in Tesla or the field as an energy in Ry (B*mu_B) ? Do you have meanwhile any idea why Cu in the above paper became paramagnetic (chi>0) instead of diamagnetic (chi<0) ? Hope I have no typos. Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: "I think the problem, to be quite honest with you, is that you have never actually known what the question is." Dr. Gerhard H. Fecher Institut of Physics Johannes Gutenberg - University 55099 Mainz ___ 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] The crystal structure of nanoparticle structure
Start with fcc Pd unit cell. x supercell (2x2x2, P, add vacuum (eg. 5 bohr, no repetition) in all 3 directions. This produces a 32 atom cluster. Now edit the struct file and delete 18 atoms, all those which have a x,y or z position of larger than 0.5. Run nn and sgroup and accept the structures. It has 2 inequivalent atoms with 48 symmetry operations. Am 24.05.2022 um 09:06 schrieb Algerian Researcher: Hello wien users I want to simulate the nanoparticle structure of Palladium in fcc structure. To model the smallest particle with cubic shape we use the unit cell with 14 atoms as mentioned in the article. How to do that in wie2k https://www.researchgate.net/publication/224621006_AB_initio_calculation_for_magnetism_of_Pd_nanoparticles ___ 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
[Wien] The crystal structure of nanoparticle structure
Hello wien users I want to simulate the nanoparticle structure of Palladium in fcc structure. To model the smallest particle with cubic shape we use the unit cell with 14 atoms as mentioned in the article. How to do that in wie2k https://www.researchgate.net/publication/224621006_AB_initio_calculation_for_magnetism_of_Pd_nanoparticles ___ 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
