Dear PWSCF users and developers. I want to use the " double thermostat (thermostat for ion and electron) method in CP dynamics for small band gap system.
The ekincw (electron average kinetic energy == electron temperature) is the important input parameter for controlling the adiabaticity of electron dynamics for small gap system in CP dynamics. The original paper of double thermostat (Blochel and Parrinello Phys. Rev B 45 9413 ) gives the recommended values of ekincw, but I want to know the method of simple estimation for the recommended values of ekincw from the output values of CP calculation in PWSCF. Best regards. Y. Okuno Fuji Film Corporation. -- 株式会社 富士フイルム 解析技術センター 奥野幸洋 [email protected] 250-0193 神奈川県南足柄市中沼210 Tel 0465-73-7080
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