[SIESTA-L] cut-off Radii & Atomic Coordinates

Hello, Everyone, I'm a new user to SIESTA and trying to learn how to calculate band structure of semiconductors. In that, I need to know:- 1. how to calculate cut-off radii for generation of pseudopotentials for different atoms. 2. how to calculate the atomic coordinates for various systems.

Re: [SIESTA-L] Generation of Pseudo potential File For carbon For L Upto 3

Dear Ajay, I would like to correct a mistake in my answer. The ground state electronic configuration of Carbon is 1s2 2s2 2p2 (I wrote 1s2 3s2 2p2 instead). Sorry for the error. Thanks Afsal - Original Message - From: "KAREEKUNNAN Afsal" To: siesta-l@uam.es Sent:

Re: [SIESTA-L] Generation of Pseudo potential File For carbon For L Upto 3

Thank you so much, sir, for solving my problem. Please if you can extend your help, tell me how I can get these "cut-off radii" for different orbitals. Thanks again for the help sir, have a good day. Ajay Khanna Department of Chemistry National Institute of Technology Rourkela, India On Wed, Feb

Re: [SIESTA-L] Is it must to install siesta 4.1b1 with netcdf

It is not a must, but it is highly recommendable. Also, the second beta release of siesta 4.1 has been released. When testing with a beta release you are encouraged to follow the new releases, closely. 2017-02-15 15:25 GMT+01:00 Riya Rogers : > Dear All > > Is it must