Dr. Sclaizero and all,<br><div class="gmail_quote"> Thanks for your reply. It really gave me a clue.However, about the k points, I still have some problem.<br> (1) I heard that to calculate bandstructure, one need to use more than 20 k points to get a reliable result, that's why I was looking for more k points. I did only use the three high symmetry k points in the nscf calculation, but the final result seems to be too simple to be true. I attached them for you to have a look. <br>
(2) In the conductance example for Al, I see they used 50 k points to get a bandstructure, and I was wondering how did they get them? I can only find at most 10 high symmetry points for Al. Do we need the same amount/scale of K point ? If so, how?<br>
<br>k points in the <a href="http://al.nscf.in" target="_blank">al.nscf.in</a>:<br><br>K_POINTS <br> 50<br>0.00 0.00 0.00000000 0.00000000<br>0.00 0.00 0.00721538 0.00721538<br>0.00 0.00 0.01443075 0.01443075<br>
0.00 0.00 0.02164613 0.02164613<br>0.00 0.00 0.02886150 0.02886150<br>0.00 0.00 0.03607688 0.03607688<br>0.00 0.00 0.04329225 0.04329225<br>0.00 0.00 0.05050763 0.05050763<br>
0.00 0.00 0.05772300 0.05772300<br>0.00 0.00 0.06493838 0.06493838<br>0.00 0.00 0.07215375 0.07215375<br>0.00 0.00 0.07936913 0.07936913<br>0.00 0.00 0.08658450 0.08658450<br>
0.00 0.00 0.09379988 0.09379988<br>0.00 0.00 0.10101525 0.10101525<br>0.00 0.00 0.10823063 0.10823063<br>0.00 0.00 0.11544601 0.11544601<br>0.00 0.00 0.12266138 0.12266138<br>
0.00 0.00 0.12987676 0.12987676<br>0.00 0.00 0.13709213 0.13709213<br>0.00 0.00 0.14430751 0.14430751<br>0.00 0.00 0.15152288 0.15152288<br>0.00 0.00 0.15873826 0.15873826<br>
0.00 0.00 0.16595363 0.16595363<br>0.00 0.00 0.17316901 0.17316901<br>0.00 0.00 0.18038438 0.18038438<br>0.00 0.00 0.18759976 0.18759976<br>0.00 0.00 0.19481513 0.19481513<br>
0.00 0.00 0.20203051 0.20203051<br>0.00 0.00 0.20924588 0.20924588<br>0.00 0.00 0.21646126 0.21646126<br>0.00 0.00 0.22367663 0.22367663<br>0.00 0.00 0.23089201 0.23089201<br>
0.00 0.00 0.23810739 0.23810739<br>0.00 0.00 0.24532276 0.24532276<br>0.00 0.00 0.25253814 0.25253814<br>0.00 0.00 0.25975351 0.25975351<br>0.00 0.00 0.26696889 0.26696889<br>
0.00 0.00 0.27418426 0.27418426<br>0.00 0.00 0.28139964 0.28139964<br>0.00 0.00 0.28861501 0.28861501<br>0.00 0.00 0.29583039 0.29583039<br>0.00 0.00 0.30304576 0.30304576<br>
0.00 0.00 0.31026114 0.31026114<br>0.00 0.00 0.31747651 0.31747651<br>0.00 0.00 0.32469189 0.32469189<br>0.00 0.00 0.33190726 0.33190726<br>0.00 0.00 0.33912264 0.33912264<br>
0.00 0.00 0.34633802 0.34633802<br>0.00 0.00 0.35355339 0.35355339<br> <br><br> Thanks for your patience.<br><br>Best regards.<div><div></div><div class="h5"><br>Chengyu Yang<br><div class="gmail_quote">
MMAE,University of Central Florida<span style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-size: medium; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px;"></span><br>
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