Dear Liang,
> How can I get the input description of turbo_EELS? "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 You can find examples in quantum-espresso/TDDFPT/Examples, namely: EELS-Ag-USPP-GGA EELS-Al-NCPP-LDA EELS-Bi-NCPP-LDA-withSOC EELS-Si-NCPP-LDA Regards, 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: Thursday, August 17, 2017 11:04 AM To: PWSCF Forum Subject: [Pw_forum] ??: Problem in turbo code Dear Iurii, Thanks for your reply. How can I get the input description of turbo_EELS? LIANG Xiongyi ________________________________ ???: [email protected] <[email protected]> ?? Timrov Iurii <[email protected]> ????: 2017?8?17? 16:44:39 ???: PWSCF Forum ??: Re: [Pw_forum] Problem in turbo code Dear Liang, The turbo_eels.x code can be used for the spin-polarized case (noncollinear case: noncolin=.true.) and for metals. Regards, 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: Thursday, August 17, 2017 10:29 AM To: PWSCF Forum Subject: [Pw_forum] ??: Problem in turbo code Dear Iurii, Can turbo_EELS be used in Spin-polarized, metallic case or the system with odd electron? Many thanks. Best regards, LIANG Xiongyi ________________________________ ???: [email protected] <[email protected]> ?? Timrov Iurii <[email protected]> ????: 2017?8?17? 15:58:37 ???: [email protected] ??: Re: [Pw_forum] Problem in turbo code Dear Liang Xiongyi, - Spin-polarized case is not implemented in turbo_lanczos.x and turbo_davidson.x. - If your system is metallic (no gap), this is also cannot be studied with the aforementioned codes. > What should I do? The only solution I see is to implement what is needed. Regards, 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: Wednesday, August 16, 2017 2:24 PM To: [email protected] Subject: [Pw_forum] Problem in turbo code Dear QE users, Now, I use turbo_lanczos.x to calculate the absorption coefficient. However, I found that Only non-polarized systems are allowed. My system has odd electron, so I can not use non-polarized calculation (nspin = 1, occupations = fixed ) What should I do? And How can I get absorption coefficient of the system with odd electron ??? Many thanks. Best regards, LIANG Xiongyi CIty University of Hong Kong
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