[SIESTA-L] Failure to converge due to the application of [Gate] in TranSIESTA calculations.

help. Thank you very much! Xiao | | 肖威 | | xiaowei951...@163.com | -- SIESTA is supported by the Spanish Research Agency (AEI) and by the European H2020 MaX Centre of Excellence (http://www.max-centre.eu/)

Re: [SIESTA-L] ***SPAM*** Re: ***SPAM*** Re: Question about Gate (Infinite plane) in SIESTA

I've learned that, and it helps me a lot. Thank you Nick Papior and Yuefei Huang for your reply. | | 肖威 | | xiaowei951...@163.com | Replied Message | From | Nick Papior | | Date | 9/3/2023 04:00 | | To | | | Subject | Re: [SIESTA-L] ***SPAM*** Re: ***SPAM*** Re: Question about Gate

Re: [SIESTA-L] ***SPAM*** Re: ***SPAM*** Re: Question about Gate (Infinite plane) in SIESTA

Geometry.Hartree plane 1. eV # The lifting potential on the geometry delta 1.0 1.0 1.0 Ang# An intersection point, in the plane 1.0 0.5 0.2# The normal vector to the plane %endblock Geometry.Hartree | | 肖威 | | xiaowei951...@163.com | Replied Message | From | yh46 | | Date

Re: [SIESTA-L] ***SPAM*** Re: ***SPAM*** Re: Question about Gate (Infinite plane) in SIESTA

Dear Nick Papior, Please give me some more guidance on the direction of the plane's normal vector. (Gate, Infinite plane) Many thanks. Wei | | 肖威 | | xiaowei951...@163.com | Replied Message | From | Nick Papior | | Date | 8/27/2023 04:00 | | To | siesta-l | | Subject | Re: [SIESTA

Re: [SIESTA-L] ***SPAM*** Re: Question about Gate (Infinite plane) in SIESTA

| | 肖威 | | xiaowei951...@163.com | Replied Message | From | Nick Papior | | Date | 8/10/2023 04:00 | | To | | | Subject | [SIESTA-L] ***SPAM*** Re: Question about Gate (Infinite plane) in SIESTA | Hi, 1. Yes, a plane is defined by a point in the plane, and a normal vector

Re: [SIESTA-L] Question about (TS.Voltage, %block TS.Elecs) in TRANSIESTA

Right HS../../lead.TSHS semi-inf-direction+a3 chemical-potential Right electrode-position end -1 used-atoms 10 %endblock Thank you very much! Wei | | 肖威 | | xiaowei951...@163.com | Replied Message -

[SIESTA-L] Question about (TS.Voltage, %block TS.Elecs) in TRANSIESTA

-1 used-atoms 90 %endblock Thank you very much! Wei | | 肖威 | | xiaowei951...@163.com | -- SIESTA is supported by the Spanish Research Agency (AEI) and by the European H2020 MaX Centre of Excellence (http://www.max-centre.eu/)

[SIESTA-L] Question about Gate (Infinite plane) in SIESTA

really looking forward to some help. Thank you very much! Wei | | | | | | | | | | | | | | | | 肖威 | | xiaowei951...@163.com | -- SIESTA is supported by the Spanish Research Agency (AEI) and by the European H2020 MaX Centre of Excellence (http://www.max-centre.eu/)

[SIESTA-L] Fw: Question about Gate in SIESTA

| | 肖威 | | xiaowei951...@163.com | Forwarded Message | From | 肖威 | | Date | 7/25/2022 14:42 | | To | siesta-l@uam.es | | Subject | Re: [SIESTA-L] Question about Gate in SIESTA | Dear Nick Papior, Thank you very much for your reply. Please take a moment to see if I misunderstood your

Re: [SIESTA-L] Question about Gate in SIESTA

ppropriate. I am looking forward to your reply again. Thank you very much! Wei | | 肖威 | | xiaowei951...@163.com | On 7/25/2022 04:00，Nick Papior wrote： Hi, On Fri, 1 Jul 2022, 22:00 肖威, wrote: Dear SIESTA developers and users, I recently read Papior et al. 's article on Phys. Chem.

[SIESTA-L] Question about Gate in SIESTA

of adding Gate makes self-consistency difficult to converge. How to determine the appropriate length of vacuum layer? I'm really looking forward to some help. Thank you very much! Wei | | 肖威 | | xiaowei951...@163.com | -- SIESTA is supported by the Spanish Research Agency (AEI) and by th