[Pw_forum] Slow calculation of (5, 5) CNT transmission and complex bands.

[chengyu yang]

Dear Dr. Sclaizero and all,
         The example is from the example 1 ,in the *Complex band structures
and ballistic conductance* 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:

          al.nscf.in


 &control
    calculation='nscf'
    restart_mode='from_scratch',
    pseudo_dir = '$PSEUDO_DIR',
    outdir='$TMP_DIR'
    prefix='al'
 /
 &system
    ibrav = 6,
    celldm(1) =5.3,
    celldm(3) =1.414,
    nat= 2,
    ntyp= 1,
    ecutwfc = 15.0,
    occupations='smearing',
    smearing='methfessel-paxton',
    degauss=0.01
 /
 &electrons
    conv_thr = 1.0e-8
    mixing_beta = 0.7
 /
ATOMIC_SPECIES
 Al 26.98 Al.vbc.UPF
ATOMIC_POSITIONS
 Al 0. 0. 0.0
 Al 0.5 0.5 0.707
K_POINTS
50
0.00   0.00       0.00000000      0.00000000
0.00   0.00       0.00721538      0.00721538
0.00   0.00       0.01443075      0.01443075
0.00   0.00       0.02164613      0.02164613
0.00   0.00       0.02886150      0.02886150
0.00   0.00       0.03607688      0.03607688
0.00   0.00       0.04329225      0.04329225
0.00   0.00       0.05050763      0.05050763
0.00   0.00       0.05772300      0.05772300
0.00   0.00       0.06493838      0.06493838
0.00   0.00       0.07215375      0.07215375
0.00   0.00       0.07936913      0.07936913
0.00   0.00       0.08658450      0.08658450
0.00   0.00       0.09379988      0.09379988
0.00   0.00       0.10101525      0.10101525
0.00   0.00       0.10823063      0.10823063
0.00   0.00       0.11544601      0.11544601
0.00   0.00       0.12266138      0.12266138
0.00   0.00       0.12987676      0.12987676
0.00   0.00       0.13709213      0.13709213
0.00   0.00       0.14430751      0.14430751
0.00   0.00       0.15152288      0.15152288
0.00   0.00       0.15873826      0.15873826
0.00   0.00       0.16595363      0.16595363
0.00   0.00       0.17316901      0.17316901
0.00   0.00       0.18038438      0.18038438
0.00   0.00       0.18759976      0.18759976
0.00   0.00       0.19481513      0.19481513
0.00   0.00       0.20203051      0.20203051
0.00   0.00       0.20924588      0.20924588
0.00   0.00       0.21646126      0.21646126
0.00   0.00       0.22367663      0.22367663
0.00   0.00       0.23089201      0.23089201
0.00   0.00       0.23810739      0.23810739
0.00   0.00       0.24532276      0.24532276
0.00   0.00       0.25253814      0.25253814
0.00   0.00       0.25975351      0.25975351
0.00   0.00       0.26696889      0.26696889
0.00   0.00       0.27418426      0.27418426
0.00   0.00       0.28139964      0.28139964
0.00   0.00       0.28861501      0.28861501
0.00   0.00       0.29583039      0.29583039
0.00   0.00       0.30304576      0.30304576
0.00   0.00       0.31026114      0.31026114
0.00   0.00       0.31747651      0.31747651
0.00   0.00       0.32469189      0.32469189
0.00   0.00       0.33190726      0.33190726
0.00   0.00       0.33912264      0.33912264
0.00   0.00       0.34633802      0.34633802
0.00   0.00       0.35355339      0.35355339

Thank you!
Best regards.

Chengyu Yang
MMAE, University of Central Florida
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