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 | ---- Replied Message ---- | From | yh46<y...@rice.edu> | | Date | 8/29/2023 04:00 | | To | <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 (http://www.max-centre.eu/)
