[Pw_forum] carbon nanotube & copper chain

[Mighfar Imam]

Dear Chengyu,
your Cu atom is quite showing up in xcrysden! It
is a Cu chain along the axis of your cnt.




> 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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