[Pw_forum] carbon nanotube & copper chain

[chengyu yang]

Dear Professor and everyone,
     I  have successfully run the scf calculation for a (6,6) cnt, and get
converged. Thanks for all your advice. Now my boss want me to add a copper
atom in it, and do more calculations. I added one, but the copper atom
cannot show in xcrysden, although again show in .xyz files. I don't know
what the problem is , and I don't know if my script is right for a cnt+
copper calculation, may anyone have a look at it?At least I need to find the
copper atom out first.

        &CONTROL
                 calculation = 'scf' ,
                restart_mode = 'from_scratch' ,
                       prefix = 'cnt' ,
 /
 &SYSTEM
                       ibrav = 6,
                   celldm(1) = 21.764541128,celldm(3)=0.213765379
                         nat = 25,
                        ntyp = 2,
                     ecutwfc = 75 ,
 /
 &ELECTRONS
                    conv_thr = 1.0d-8 ,
                 mixing_beta = 0.7 ,
 /
ATOMIC_SPECIES
    C   12.01100  C.pz-vbc.UPF
    Cu  63.55     Cu.pz-d-rrkjus.UPF

ATOMIC_POSITIONS angstrom
  C        4.085165    -0.000000    -1.231010
  C        3.838021     1.399343    -1.231010
  C        3.537856     2.042582     0.000000
  C        2.624152     3.130877     0.000000
  C        2.042582     3.537856    -1.231010
  C        0.707144     4.023496    -1.231010
  C        0.000000     4.085165     0.000000
  C       -1.399343     3.838021     0.000000
  C       -2.042582     3.537856    -1.231010
  C       -3.130877     2.624152    -1.231010
  C       -3.537856     2.042582     0.000000
  C       -4.023496     0.707144     0.000000
  C       -4.085165     0.000000    -1.231010
  C       -3.838021    -1.399343    -1.231010
  C       -3.537856    -2.042582     0.000000
  C       -2.624152    -3.130877     0.000000
  C       -2.042582    -3.537856    -1.231010
  C       -0.707144    -4.023496    -1.231010
  C       -0.000000    -4.085165     0.000000
  C        1.399343    -3.838021     0.000000
  C        2.042582    -3.537856    -1.231010
  C        3.130877    -2.624152    -1.231010
  C        3.537856    -2.042582     0.000000
  C        4.023496    -0.707144     0.000000
  Cu       0            0            0

K_POINTS automatic
    1 1 5 0 0 0


Best regards.

Sincerely,
Chengyu Yang
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