[Pw_forum] carbon nanotube & copper chain

[chengyu yang]

Well, Dear Mighfar,
        What I am talking about is the new script, there are only one Cu
atom in it, while the only one didn't show up under scf.in file.
        Thanks all the same.



2010/6/22 Mighfar Imam <mighfar at jncasr.ac.in>

> 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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> >
>
>
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