The message from y...@rice.edu was correct. Whether the arrow starts at the intersection point or not, will not change the vector. The intersection point has a unit. But the vector direction is determined as yh46 says. Starting at 0, 0, 0 with the direction of the last vector coordinates as given. Unitless, by definition

Den fre. 1. sep. 2023 kl. 22.00 skrev 肖威 <xiaowei951...@163.com>: > Hello, Yuefei Huang > > From Papior's reply, I think the normal vector starts at (1.0 1.0 1.0) and > ends at (1.0 0.5 0.2). Please refer to the correspondence between Nick > Papior and me. > > Now my understanding for (Gate, Infinite plane) is as follows: > > - When determining the direction of the normal vector, the coordinate > system and point (1.0 1.0 1.0) and point (1.0 0.5 0.2) have no units. > - When determining the intersection points in the plane, the unit of > point (1.0 1.0 1.0) is Ang. > > > I sincerely invite Nick Papior to comment on the above. Many thanks. > > Example of (Infinite plane): > %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 > > 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!QJE7m5jLqhlIUxQ3cUJUVfPUq4gmfp-PANjZdaBrw6Regb7NzfLExWoIZBrwGXI0WQy0XJO4_X-iqiCdQRjP7Q$> > ---- Replied Message ---- > From yh46<y...@rice.edu> <y...@rice.edu> > Date 8/29/2023 04:00 > To <siesta-l@uam.es> <siesta-l@uam.es> > Subject Re: [SIESTA-L] ***SPAM*** Re: ***SPAM*** Re: Question about Gate > (Infinite plane) in SIESTA > Wei, > The normal vector in this case is just (1.0, 0.5, 0.2). There is > nothing to do with the line "1.0 1.0 1.0 Ang". > > If you still don't understand, the starting point of your vector is > (0, 0, 0), and the end point of the vector is (1.0, 0.5, 0.2). So no > unit is needed. > > > Quoting 肖威 <xiaowei951...@163.com>: > > 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<nickpap...@gmail.com> | > | Date | 8/27/2023 04:00 | > | To | siesta-l<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 n1 and n2 (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 > | > ---- Replied Message ---- > | From | Nick Papior<nickpap...@gmail.com> | > | Date | 8/25/2023 04:00 | > | To | siesta-l<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 > | > ---- Replied Message ---- > | From | Nick Papior<nickpap...@gmail.com> | > | Date | 8/10/2023 04:00 | > | To | <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 > | > > -- > 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!URpSF7zEPUo2pgnDAu-R8G2ylzEB4WJvVMj6ieteqAMMZPkxWDoJvxO4K0mmRZZT9CKicYpb-gKpQV-vtdNxDg$ > > ) > > > > -- > > 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!URpSF7zEPUo2pgnDAu-R8G2ylzEB4WJvVMj6ieteqAMMZPkxWDoJvxO4K0mmRZZT9CKicYpb-gKpQV-vtdNxDg$ > > ) > > > -- > 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!URpSF7zEPUo2pgnDAu-R8G2ylzEB4WJvVMj6ieteqAMMZPkxWDoJvxO4K0mmRZZT9CKicYpb-gKpQV-vtdNxDg$ > > ) > > > > -- > Yuefei Huang > Graduate Student > Department of Material Science and NanoEngineering > Rice University > email: yuefei.hu...@rice.edu > phone: +1-832-499-9169 > > > -- > 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!S9K-XdkviQ_Ztqm7CvA4gGetPzYKrPExKM9B40wAOoZYJAwxKr4sf3JX5mDXXskIvs_owQ__wfcutTuwCA$ > ) > -- Kind regards Nick

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