Dear Clarence Leung,
> But I can find the input description of turbo_EELS . The description of the input parameters for turboEELS is here: TDDFPT/Doc/INPUT_EELS.def > What is the meaning of q ? It is a transferred momentum. Have a look at these papers: "Electron energy loss and inelastic x-ray scattering cross sections from time-dependent density-functional perturbation theory" Authors: I. Timrov, N. Vast, R. Gebauer, and S. Baroni Source: PHYSICAL REVIEW B Volume: 88 Article Number: 064301 Published: AUG 2 2013 See also: PHYSICAL REVIEW B 91, 139901(E) (2015) "turboEELS - A code for the simulation of the electron energy loss and inelastic X-ray scattering spectra using the Liouville-Lanczos approach to time-dependent density-functional perturbation theory" Authors: I. Timrov, N. Vast, R. Gebauer, and S. Baroni Source: Computer Physics Communications Volume: 196 Article Number: 460 Published: 4 JUNE 2015 > How can we get (x y z) 3 Polarization direction ? use the command ipol = 4 ? > like the turbo_lanczos? No, "ipol" variable is not present in turboEELS. As I wrote above, q is the transferred momentum, it is a vector. So depending on the direction of q you can get different behavior of the loss function -Im[1/eps] and Im[eps] (it depends also on the modulus of q). Have a look at this paper: I. Timrov et al., Phys. Rev. B 95, 094301 (2017). HTH Iurii Dr. Iurii Timrov Postdoctoral Researcher Swiss Federal Institute of Technology Lausanne (EPFL) Laboratory of Theory and Simulation of Materials (THEOS) CH-1015 Lausanne, Switzerland ________________________________ ?件人: [email protected] <[email protected]> 代表 Timrov Iurii <[email protected]> ?送??: 2017年3月6日 22:43:42 收件人: [email protected] 主?: Re: [Pw_forum] Error in Turbo_lanczos.x to calculate the adsorption coefficiency Dear Clarence, When posting to pw_forum please do not forget to write your affiliation! > As far as I know, the turboTDDFT is not extended to metals, Yes, you are right. > So we should use fixed occupation in the scf calculation, right? Yes > However, if I use fixed occupation in scf, the error is > ' charge is wrong: smearing is needed '. Because the system considered is > odd electron. Then you have to use smearing. I think there is no workaround with turboTDDFT for metals: one has to extend it to metals. > What should I do to calculate the adsorption coefficiency of system with odd > electrons. aBsorption, not aDsorption Probably you may try to use turboEELS, which is extended to metals. Namely, use very small q (but not exactly zero) and plot the imaginary part of the dielectric function. HTH Iurii -- Dr. Iurii Timrov Postdoctoral Researcher Swiss Federal Institute of Technology Lausanne (EPFL) Laboratory of Theory and Simulation of Materials (THEOS) CH-1015 Lausanne, Switzerland ________________________________ From: [email protected] <[email protected]> on behalf of LEUNG Clarence <[email protected]> Sent: Monday, March 6, 2017 9:51 AM To: [email protected] Subject: [Pw_forum] Error in Turbo_lanczos.x to calculate the adsorption coefficiency Dear PWscf users, As far as I know, the turboTDDFT is not extended to metals, So we should use fixed occupation in the scf calculation, right? However, if I use fixed occupation in scf, the error is ' charge is wrong: smearing is needed '. Because the system considered is odd electron. What should I do to calculate the adsorption coefficiency of system with odd electrons. Many thanks, Clarence
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