<html>
<head>
<meta http-equiv="Content-Type" content="text/html; charset=iso-8859-1">
<style type="text/css" style="display:none;"> P {margin-top:0;margin-bottom:0;} </style>
</head>
<body dir="ltr">
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<span>Dear Robert,<br>
</span>
<div> <br>
</div>
<div> 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.
<br>
</div>
<span>Thanks in advance, Eduardo.</span>
<div style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
</div>
<br>
</div>
<div>
<div id="appendonsend"></div>
<div style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
<br>
</div>
<hr tabindex="-1" style="display:inline-block; width:98%">
<div id="divRplyFwdMsg" dir="ltr"><font style="font-size:11pt" face="Calibri, sans-serif" color="#000000"><b>De:</b> Robert Peyton Cline <Robert.Cline@colorado.edu><br>
<b>Enviado:</b> jueves, 26 de septiembre de 2019 16:14<br>
<b>Para:</b> Eduardo Perassi <eduperassi@hotmail.com><br>
<b>Cc:</b> wannier@lists.quantum-espresso.org <wannier@lists.quantum-espresso.org><br>
<b>Asunto:</b> Re: [Wannier] (no subject)</font>
<div> </div>
</div>
<div>
<div dir="ltr">Dear Eduardo,
<div><br>
</div>
<div>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. </div>
<div><br>
</div>
<div>Please refer to page 1430 in <a href="https://journals.aps.org/rmp/pdf/10.1103/RevModPhys.84.1419">this paper</a> (figure 6 and related text) for this procedure for a single cell of graphene.</div>
<div><br>
</div>
<div>Best,</div>
<div>Peyton Cline</div>
<div>5th Year PhD Student</div>
<div>Eaves Group</div>
<div>CU-Boulder</div>
</div>
<br>
<div class="x_gmail_quote">
<div dir="ltr" class="x_gmail_attr">On Thu, Sep 26, 2019 at 1:09 PM Eduardo Perassi <<a href="mailto:eduperassi@hotmail.com">eduperassi@hotmail.com</a>> wrote:<br>
</div>
<blockquote class="x_gmail_quote" style="margin:0px 0px 0px 0.8ex; border-left:1px solid rgb(204,204,204); padding-left:1ex">
<div dir="ltr">
<div>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.
<br>
</div>
<div>Eduardo. <br>
</div>
</div>
_______________________________________________<br>
Wannier mailing list<br>
<a href="mailto:Wannier@lists.quantum-espresso.org" target="_blank">Wannier@lists.quantum-espresso.org</a><br>
<a href="https://secure-web.cisco.com/1ePAgBQBRCGj3rWhzxUy5SekbiTVTBqAmsKVtNlA5L6uooa7BXEVqZfEi4AMQJcfQ4C0oPgwXrzv_ojCR5i4CoeFwpWEyjfAxvKzWz9YLBO9pP5aCxGpH1qvrxb4alNq01irohezDT94lB4lWWqjtXfmp2vEJ4Y2v0JyR4zocbt1ficWml7rIC2nrOlm7v1fzMALvNcswEQL46NT1eNt1qhAUaRV6oEwVX0WeKm-XrMnTaiYGumdPZcMju121e42OmmjecRkxW0BaWVmplNZVnfRYEOd1RpNRuG4ypdP8pzoUMwbAM7ZR0Yt4Ypc-NhgG6XyG1gO22n9qaLhMxjISINjjF0b5A3wPNVXcEywaadHZ_U90UUQV5oeEKMOXYiyH0yKLrMs1LHJBWK0LZFCIIbgziUNDrNOrCPkWugD6ocfAxT785EAcQ7npWSEzb_WMxwu5OFS15nIxeWVHHQGK4A/https%3A%2F%2Flists.quantum-espresso.org%2Fmailman%2Flistinfo%2Fwannier" rel="noreferrer" target="_blank">https://secure-web.cisco.com/1ePAgBQBRCGj3rWhzxUy5SekbiTVTBqAmsKVtNlA5L6uooa7BXEVqZfEi4AMQJcfQ4C0oPgwXrzv_ojCR5i4CoeFwpWEyjfAxvKzWz9YLBO9pP5aCxGpH1qvrxb4alNq01irohezDT94lB4lWWqjtXfmp2vEJ4Y2v0JyR4zocbt1ficWml7rIC2nrOlm7v1fzMALvNcswEQL46NT1eNt1qhAUaRV6oEwVX0WeKm-XrMnTaiYGumdPZcMju121e42OmmjecRkxW0BaWVmplNZVnfRYEOd1RpNRuG4ypdP8pzoUMwbAM7ZR0Yt4Ypc-NhgG6XyG1gO22n9qaLhMxjISINjjF0b5A3wPNVXcEywaadHZ_U90UUQV5oeEKMOXYiyH0yKLrMs1LHJBWK0LZFCIIbgziUNDrNOrCPkWugD6ocfAxT785EAcQ7npWSEzb_WMxwu5OFS15nIxeWVHHQGK4A/https%3A%2F%2Flists.quantum-espresso.org%2Fmailman%2Flistinfo%2Fwannier</a><br>
</blockquote>
</div>
</div>
</div>
</body>
</html>