Dear Robert, Thanks for your e-mail !. I have calculated graphene bands with p2 orbitals in a supercell so i know that it is not so much computationally expensive. In this case i would need to use only the pz orbitals to reduce the tight binding hamiltonian so i would whish to improve the bands calculations that correspond to the pz orbitals by means of some parameter of wannier90 or some calculation tecnich. Thanks in advance, Eduardo.
________________________________ De: Robert Peyton Cline <robert.cl...@colorado.edu> Enviado: jueves, 26 de septiembre de 2019 16:14 Para: Eduardo Perassi <edupera...@hotmail.com> Cc: email@example.com <firstname.lastname@example.org> Asunto: Re: [Wannier] (no subject) Dear Eduardo, In my experience when dealing with graphene, the wannierization works best when you include the sp2 orbitals with the pz orbitals. This allows you to use a frozen window on all the states up to the Dirac point, and then your outer window can include any conduction bands that significantly contribute to the pi/pi* bands. For a supercell like yours and on a remote computer cluster, this shouldn't be that computationally expensive. Please refer to page 1430 in this paper<https://journals.aps.org/rmp/pdf/10.1103/RevModPhys.84.1419> (figure 6 and related text) for this procedure for a single cell of graphene. Best, Peyton Cline 5th Year PhD Student Eaves Group CU-Boulder On Thu, Sep 26, 2019 at 1:09 PM Eduardo Perassi <edupera...@hotmail.com<mailto:edupera...@hotmail.com>> wrote: Hi, I am using wannier90 to reproduce some bands of a big unit cell of graphene with 24 carbons atoms. I am using pz orbitals and I did not include sp2 orbitals so I am trying to reproduce only 24 bands. I attached to this email a picture of the bands. The image shows the bands which are affected by a "ripple" so, is it possible to remove the ripple by increasing the number of k point or any other parameter? I will appreciate any help!, thanks. Eduardo. _______________________________________________ Wannier mailing list Wannier@lists.quantum-espresso.org<mailto:Wannier@lists.quantum-espresso.org> https://secure-web.cisco.com/1ePAgBQBRCGj3rWhzxUy5SekbiTVTBqAmsKVtNlA5L6uooa7BXEVqZfEi4AMQJcfQ4C0oPgwXrzv_ojCR5i4CoeFwpWEyjfAxvKzWz9YLBO9pP5aCxGpH1qvrxb4alNq01irohezDT94lB4lWWqjtXfmp2vEJ4Y2v0JyR4zocbt1ficWml7rIC2nrOlm7v1fzMALvNcswEQL46NT1eNt1qhAUaRV6oEwVX0WeKm-XrMnTaiYGumdPZcMju121e42OmmjecRkxW0BaWVmplNZVnfRYEOd1RpNRuG4ypdP8pzoUMwbAM7ZR0Yt4Ypc-NhgG6XyG1gO22n9qaLhMxjISINjjF0b5A3wPNVXcEywaadHZ_U90UUQV5oeEKMOXYiyH0yKLrMs1LHJBWK0LZFCIIbgziUNDrNOrCPkWugD6ocfAxT785EAcQ7npWSEzb_WMxwu5OFS15nIxeWVHHQGK4A/https%3A%2F%2Flists.quantum-espresso.org%2Fmailman%2Flistinfo%2Fwannier
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