Dear Dr. Sclaizero and all,<br> The example is from the example 1 ,in the <b>Complex band structures and ballistic conductance</b> in the hands-on tutorial of quantum espresso, and it's about the bandstructure of bulk Al along the 001 direction. I am now pasting the input script for the nscf calculation here, at the end you would see the 50 K points:<br>
<br> <a href="http://al.nscf.in">al.nscf.in</a><br><br><br> &control<br> calculation='nscf'<br> restart_mode='from_scratch',<br> pseudo_dir = '$PSEUDO_DIR',<br> outdir='$TMP_DIR'<br>
prefix='al'<br> /<br> &system<br> ibrav = 6, <br> celldm(1) =5.3, <br> celldm(3) =1.414, <br> nat= 2, <br> ntyp= 1,<br> ecutwfc = 15.0, <br> occupations='smearing', <br> smearing='methfessel-paxton', <br>
degauss=0.01<br> /<br> &electrons<br> conv_thr = 1.0e-8<br> mixing_beta = 0.7<br> /<br>ATOMIC_SPECIES<br> Al 26.98 Al.vbc.UPF <br>ATOMIC_POSITIONS<br> Al 0. 0. 0.0<br> Al 0.5 0.5 0.707<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>Thank you!<br>Best regards.<br><br>Chengyu Yang<br>MMAE, University of Central Florida<br><br><br>