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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