The specification is done in a unit less box. I don't know what else to say... Others, feel free to chip in.
On Sun, 27 Aug 2023, 22:00 肖威, <xiaowei951...@163.com> wrote: > 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 > > <https://urldefense.com/v3/__https://dashi.163.com/projects/signature-manager/detail/index.html?ftlId=1&name=**E&uid=xiaowei951020*40163.com&iconUrl=https*3A*2F*2Fmail-online.nosdn.127.net*2Fqiyelogo*2FdefaultAvatar.png&items=*5B*22xiaowei951020*40163.com*22*5D__;6IKW5aiBJSUlJSUlJSUlJSU!!D9dNQwwGXtA!URpSF7zEPUo2pgnDAu-R8G2ylzEB4WJvVMj6ieteqAMMZPkxWDoJvxO4K0mmRZZT9CKicYpb-gKpQV9QpZ8gtg$> > ---- Replied Message ---- > From Nick Papior<nickpap...@gmail.com> <nickpap...@gmail.com> > Date 8/27/2023 04:00 > To siesta-l<siesta-l@uam.es> <siesta-l@uam.es> > Subject Re: [SIESTA-L] ***SPAM*** Re: ***SPAM*** Re: Question about Gate > (Infinite plane) in SIESTA > Your understanding is wrong, it is not inserted into the box before > determining the direction. > > It is a direction first. > > On Fri, 25 Aug 2023, 22:00 肖威, <xiaowei951...@163.com> wrote: > >> Dear Nick Papior, >> >> Here is an example of the use of (Infinite plane) in the SIESTA 4.1.5 >> manual (Page 105) : >> %block Geometry.Hartree >> plane 1. eV # The lifting potential on the geometry >> delta >> 1.0 1.0 1.0 Ang # An intersection point, in the plane >> 1.0 0.5 0.2 # The normal vector to the plane >> %endblock Geometry.Hartree >> >> As shown in the example above, [(1.0 1.0 1.0 ) Ang] is the starting >> point of the normal vector and its unit is Ang. Assuming 1.0 Bohr = 0.5 >> Angstrom (Ang), then the end point of the normal vector (1.0 0.5 0.2) >> in Ang and Bohr gives different point positions *M* and *N*, >> respectively, and ultimately leads to different normal vector directions >> *n*1 and *n*2 (see diagram below, same as the attachment). So I can't >> determine the spatial position of the (Infinite plane). >> >> Please kindly point out if my understanding is wrong. >> >> >> >> Thank you very much! >> >> Wei >> >> >> >> 肖威 >> xiaowei951...@163.com >> >> <https://urldefense.com/v3/__https://dashi.163.com/projects/signature-manager/detail/index.html?ftlId=1&name=**E&uid=xiaowei951020*40163.com&iconUrl=https*3A*2F*2Fmail-online.nosdn.127.net*2Fqiyelogo*2FdefaultAvatar.png&items=*5B*22xiaowei951020*40163.com*22*5D__;6IKW5aiBJSUlJSUlJSUlJSU!!D9dNQwwGXtA!VFQgeaV15IKXua_zRoesnR7rsdevDVKZKQknv-TE8-HYY-5QFHZhg4xOux4tlej4xq7sVSgd2BXFSC9LGgKb-w$> >> ---- Replied Message ---- >> From Nick Papior<nickpap...@gmail.com> <nickpap...@gmail.com> >> Date 8/25/2023 04:00 >> To siesta-l<siesta-l@uam.es> <siesta-l@uam.es> >> Subject [SIESTA-L] ***SPAM*** Re: ***SPAM*** Re: Question about Gate >> (Infinite plane) in SIESTA >> Hi, >> I understand that you want to know if the normal vector is in ang or >> Bohr. >> >> But, a normal vector is, by definition, unit less. It is a direction, >> nothing more. >> Once siesta has read in the vector, it will normalise it to unit length. >> >> On Wed, 23 Aug 2023, 22:00 肖威, <xiaowei951...@163.com> wrote: >> >>> Dear Nick Papior, >>> >>> Take the blue font below for example: >>> The normal vector consists of two points, pointing from (1.0 1.0 >>> 1.0) to (1.0 0.5 0.2). What I want to ask is whether the unit of (1.0 >>> 0.5 0.2) is Ang. >>> >>> Here is an example of the use of (Infinite plane) in the SIESTA 4.1.5 >>> manual (Page 101): >>> %block 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 >>> >>> Thank you very much! >>> Wei >>> >>> >>> 肖威 >>> xiaowei951...@163.com >>> >>> <https://urldefense.com/v3/__https://dashi.163.com/projects/signature-manager/detail/index.html?ftlId=1&name=**E&uid=xiaowei951020*40163.com&iconUrl=https*3A*2F*2Fmail-online.nosdn.127.net*2Fqiyelogo*2FdefaultAvatar.png&items=*5B*22xiaowei951020*40163.com*22*5D__;6IKW5aiBJSUlJSUlJSUlJSU!!D9dNQwwGXtA!X3APsp0SY6XOonK2EDMii3S20GGPWca2WF43qXZGk2cw86KZN-bZgk05od2AIY7P_7UhmSNmF1716nm4Oyl9oA$> >>> ---- Replied Message ---- >>> From Nick Papior<nickpap...@gmail.com> <nickpap...@gmail.com> >>> Date 8/10/2023 04:00 >>> To <siesta-l@uam.es> <siesta-l@uam.es> >>> Subject [SIESTA-L] ***SPAM*** Re: Question about Gate (Infinite plane) >>> in SIESTA >>> Hi, >>> >>> 1. Yes, a plane is defined by a point in the plane, and a normal vector, >>> nothing else is needed. >>> 2. A normal vector needs no units, it is a vector describing direction, >>> not distance. Hence no unit is required. >>> 3. Please use 4.1.5 (check the gitlab hosting site for the latest >>> release), do not use 4.1-b4. >>> >>> Den tirs. 8. aug. 2023 kl. 22.00 skrev 肖威 <xiaowei951...@163.com>: >>> >>>> Dear SIESTA developers and users, >>>> >>>> Here is an example of the use of (Infinite plane) in the SIESTA 4.1-b4 >>>> manual (Page 101): >>>> >>>> %block Geometry.Hartree >>>> plane 1. eV # The lifting potential on the geometry >>>> delta >>>> 1.0 1.0 1.0 Ang # An intersection point, in the plane >>>> 1.0 0.5 0.2 # The normal vector to the plane >>>> %endblock Geometry.Hartree >>>> >>>> I have two questions about the above example: >>>> 1, Does the normal vector start at (1.0 1.0 1.0) and end at (1.0 >>>> 0.5 0.2) ? >>>> 2, The unit of coordinate (1.0 0.5 0.2) is not marked, is it Ang ? >>>> >>>> I'm really looking forward to some help. >>>> >>>> Thank you very much! >>>> >>>> Wei >>>> >>>> >>>> >>>> >>>> >>>> >>>> >>>> >>>> >>>> >>>> >>>> >>>> >>>> >>>> >>>> >>>> >>>> >>>> 肖威 >>>> xiaowei951...@163.com >>>> >>>> <https://urldefense.com/v3/__https://dashi.163.com/projects/signature-manager/detail/index.html?ftlId=1&name=**E&uid=xiaowei951020*40163.com&iconUrl=https*3A*2F*2Fmail-online.nosdn.127.net*2Fqiyelogo*2FdefaultAvatar.png&items=*5B*22xiaowei951020*40163.com*22*5D__;6IKW5aiBJSUlJSUlJSUlJSU!!D9dNQwwGXtA!XtcB5cnvnut0f-GSXNjOU06txE4U6qlwKdryLpHu-Py2F6cpG1AAmVSVTkfHoKS6_7mnI1q6fDNdnq4iZD-8zw$> >>>> >>>> -- >>>> SIESTA is supported by the Spanish Research Agency (AEI) and by the >>>> European H2020 MaX Centre of Excellence >>>> (https://urldefense.com/v3/__http://www.max-centre.eu/__;!!D9dNQwwGXtA!Vq1Dn3RmPq7Zdn2jQhcmYM3ywsO-aoAfoXwg2SJjucYRPPzPy9xAJEl7HLNWjXxgOko9jK-oB49bwUHKlw$ >>>> >>>> <https://urldefense.com/v3/__http://www.max-centre.eu/__;!!D9dNQwwGXtA!TTj_HNxltCl3ezM3mCK0ZlEqBsrhmBQXmMAF0HrMX1kzpH5HJLBlOyUA0tVY1XnMZPJ9NEagiJqxsYn9XA$> >>>> ) >>>> >>> >>> >>> -- >>> Kind regards Nick >>> >>> -- >>> SIESTA is supported by the Spanish Research Agency (AEI) and by the >>> European H2020 MaX Centre of Excellence >>> (https://urldefense.com/v3/__http://www.max-centre.eu/__;!!D9dNQwwGXtA!Vq1Dn3RmPq7Zdn2jQhcmYM3ywsO-aoAfoXwg2SJjucYRPPzPy9xAJEl7HLNWjXxgOko9jK-oB49bwUHKlw$ >>> >>> <https://urldefense.com/v3/__http://www.max-centre.eu/__;!!D9dNQwwGXtA!UOa65RD3GZxBZZUcwXOkxuudk5V1A4b_er85agHrZToJczDLPBt_sJ1t0bPR2llKSRPsH70dCVXPAnm45g$> >>> ) >>> >> >> -- >> SIESTA is supported by the Spanish Research Agency (AEI) and by the >> European H2020 MaX Centre of Excellence >> (https://urldefense.com/v3/__http://www.max-centre.eu/__;!!D9dNQwwGXtA!Vq1Dn3RmPq7Zdn2jQhcmYM3ywsO-aoAfoXwg2SJjucYRPPzPy9xAJEl7HLNWjXxgOko9jK-oB49bwUHKlw$ >> >> <https://urldefense.com/v3/__http://www.max-centre.eu/__;!!D9dNQwwGXtA!TZmETtAEywwW_SXdlxiWWu82MN7055iY1ZsZ9wITw0t5GmyHq1FYGLML5LSaM7WlRffpt_XzTXR1Uph5BQ$> >> ) >> > > -- > SIESTA is supported by the Spanish Research Agency (AEI) and by the > European H2020 MaX Centre of Excellence > (https://urldefense.com/v3/__http://www.max-centre.eu/__;!!D9dNQwwGXtA!Vq1Dn3RmPq7Zdn2jQhcmYM3ywsO-aoAfoXwg2SJjucYRPPzPy9xAJEl7HLNWjXxgOko9jK-oB49bwUHKlw$ > ) >
-- SIESTA is supported by the Spanish Research Agency (AEI) and by the European H2020 MaX Centre of Excellence (http://www.max-centre.eu/)
