<html><head><meta http-equiv="Content-Type" content="text/html charset=us-ascii"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; ">Hi,<br><br>This is still Yanning, and I have two more questions. <br><br>Then I plotted the 3D figures of each wannier orbitals (8 orbitals for Si), and I got the following figures:<br><br><img id="1b664a74-ce3c-4404-b0d3-aaab7199081d" height="574" width="829" apple-width="yes" apple-height="yes" src="cid:736C51A6-7003-442D-A9DE-3BBC4B2130C4@uci.edu"><br><br>It looks like one orbital in 8 different directions. If I wanna get a sp3 orbitals for Si, like the one in the lower panel (Fig. 2 in your review article), should I sum up all valance bands or do sth. else? If yes, do you have a script that can do this, or I need to write a post-processing code?<br><br>Finally, I performed a similar calculation for graphene. But when I run VASP with LWANNIER90=T, I got the error of:<br>internal error in GENERATE_KPOINTS_TRANS: G vector not found 17 0 0 6 0 0 -6 8 mkpoints_change.F<br>internal error in GENERATE_KPOINTS_TRANS: G vector not found 17 0 0 -6 0 0 6 1 mkpoints_change.F<br>internal error in GENERATE_KPOINTS_TRANS: G vector not found 17 0 0 -6 0 0 6 1 mkpoints_change.F<br>internal error in GENERATE_KPOINTS_TRANS: G vector not found 17 0 0 6 0 0 -6 8 mkpoints_change.F<br>internal error in GENERATE_KPOINTS_TRANS: G vector not found 17 0 0 -6 0 0 6 1 mkpoints_change.F<br>internal error in GENERATE_KPOINTS_TRANS: G vector not found 17 0 0 6 0 0 -6 8 mkpoints_change.F<br>internal error in GENERATE_KPOINTS_TRANS: G vector not found 17 0 0 -6 0 0 6 1 mkpoints_change.F<br>internal error in GENERATE_KPOINTS_TRANS: G vector not found 17 0 0 6 0 0 -6 8 mkpoints_change.F <br><br>Could you give me some hints on the errors, and how to solve it?<br><br>Sorry for my long email and questions. I appreciate your nice helps.<br><br>Regards<br><br>Yanning<div><br></div><div><br><div>
<span class="Apple-style-span" style="border-collapse: separate; border-spacing: 0px; "><div>YANNING ZHANG</div><div><br></div><div>310A Rowland Hall</div><div>Department of Physics and Astronomy</div><div>University of California, Irvine</div><div><br></div><div><a href="mailto:yanningz@uci.edu">yanningz@uci.edu</a></div><div><br></div></span><br class="Apple-interchange-newline">
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