[Pw_forum] carbon nanotube & copper chain

xirainbow nkxirainbow at gmail.com
Fri Jun 18 03:07:56 CEST 2010


Dear Yang:
1:Why you choose C.pz-vbc.UPF and Cu.pz-d-rrkjus.UPF.
Cu.pz-d-rrkjus.UPF is Ultrasoft pseudopotential
However, C.pz-vbc.UPF is  Norm - Conserving pseudopotential.
You should set all atoms to the same kind of PP.

2:Kpoints:4 4 4   1 1 1
If you are going to deal with isolated nanotube,
you should set Kpints to 1 1 X. X is a integer.



On Fri, Jun 18, 2010 at 8:42 AM, chengyu yang <chengyu.young at gmail.com>wrote:

> Dear everyone,
>       i am trying to creat a carbon nanotube with a cu chain in its center,
> but i am not sure if my parameter settings are correct:I don't know if under
> the &system item, i should use the only cnt's data, and i am not sure the
> setting of k points. Because it will cost a lot of time to calculate, I want
> to make it as correct as possible. Would you plz have a look at my script
> and give some suggestions?Thank you.
>      As following:
>
> &CONTROL
>                  calculation = 'scf' ,
>                 restart_mode = 'from_scratch' ,
>                       outdir = '/home/mems/espresso-4.2/tmp/' ,
>                   pseudo_dir = '/home/mems/espresso-4.2/pseudo/' ,
>                       prefix = 'cnt' ,
>  /
>  &SYSTEM
>                        ibrav = 6,
>                    celldm(1) = 108.82270564,celldm(3)=0.213765379
>                          nat = 125,
>                         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    -6.155049
>   C        3.838021     1.399343    -6.155049
>   C        3.537856     2.042582    -4.924040
>   C        2.624152     3.130877    -4.924040
>   C        2.042582     3.537856    -6.155049
>   C        0.707144     4.023496    -6.155049
>   C        0.000000     4.085165    -4.924040
>   C       -1.399343     3.838021    -4.924040
>   C       -2.042582     3.537856    -6.155049
>   C       -3.130877     2.624152    -6.155049
>   C       -3.537856     2.042582    -4.924040
>   C       -4.023496     0.707144    -4.924040
>   C       -4.085165     0.000000    -6.155049
>   C       -3.838021    -1.399343    -6.155049
>   C       -3.537856    -2.042582    -4.924040
>   C       -2.624152    -3.130877    -4.924040
>   C       -2.042582    -3.537856    -6.155049
>   C       -0.707144    -4.023496    -6.155049
>   C       -0.000000    -4.085165    -4.924040
>   C        1.399343    -3.838021    -4.924040
>   C        2.042582    -3.537856    -6.155049
>   C        3.130877    -2.624152    -6.155049
>   C        3.537856    -2.042582    -4.924040
>   C        4.023496    -0.707144    -4.924040
>   C        4.085165    -0.000000    -3.693030
>   C        3.838021     1.399343    -3.693030
>   C        3.537856     2.042582    -2.462020
>   C        2.624152     3.130877    -2.462020
>   C        2.042582     3.537856    -3.693030
>   C        0.707144     4.023496    -3.693030
>   C        0.000000     4.085165    -2.462020
>   C       -1.399343     3.838021    -2.462020
>   C       -2.042582     3.537856    -3.693030
>   C       -3.130877     2.624152    -3.693030
>   C       -3.537856     2.042582    -2.462020
>   C       -4.023496     0.707144    -2.462020
>   C       -4.085165     0.000000    -3.693030
>   C       -3.838021    -1.399343    -3.693030
>   C       -3.537856    -2.042582    -2.462020
>   C       -2.624152    -3.130877    -2.462020
>   C       -2.042582    -3.537856    -3.693030
>   C       -0.707144    -4.023496    -3.693030
>   C       -0.000000    -4.085165    -2.462020
>   C        1.399343    -3.838021    -2.462020
>   C        2.042582    -3.537856    -3.693030
>   C        3.130877    -2.624152    -3.693030
>   C        3.537856    -2.042582    -2.462020
>   C        4.023496    -0.707144    -2.462020
>   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
>   C        4.085165    -0.000000     1.231010
>   C        3.838021     1.399343     1.231010
>   C        3.537856     2.042582     2.462020
>   C        2.624152     3.130877     2.462020
>   C        2.042582     3.537856     1.231010
>   C        0.707144     4.023496     1.231010
>   C        0.000000     4.085165     2.462020
>   C       -1.399343     3.838021     2.462020
>   C       -2.042582     3.537856     1.231010
>   C       -3.130877     2.624152     1.231010
>   C       -3.537856     2.042582     2.462020
>   C       -4.023496     0.707144     2.462020
>   C       -4.085165     0.000000     1.231010
>   C       -3.838021    -1.399343     1.231010
>   C       -3.537856    -2.042582     2.462020
>   C       -2.624152    -3.130877     2.462020
>   C       -2.042582    -3.537856     1.231010
>   C       -0.707144    -4.023496     1.231010
>   C       -0.000000    -4.085165     2.462020
>   C        1.399343    -3.838021     2.462020
>   C        2.042582    -3.537856     1.231010
>   C        3.130877    -2.624152     1.231010
>   C        3.537856    -2.042582     2.462020
>   C        4.023496    -0.707144     2.462020
>   C        4.085165    -0.000000     3.693030
>   C        3.838021     1.399343     3.693030
>   C        3.537856     2.042582     4.924040
>   C        2.624152     3.130877     4.924040
>   C        2.042582     3.537856     3.693030
>   C        0.707144     4.023496     3.693030
>   C        0.000000     4.085165     4.924040
>   C       -1.399343     3.838021     4.924040
>   C       -2.042582     3.537856     3.693030
>   C       -3.130877     2.624152     3.693030
>   C       -3.537856     2.042582     4.924040
>   C       -4.023496     0.707144     4.924040
>   C       -4.085165     0.000000     3.693030
>   C       -3.838021    -1.399343     3.693030
>   C       -3.537856    -2.042582     4.924040
>   C       -2.624152    -3.130877     4.924040
>   C       -2.042582    -3.537856     3.693030
>   C       -0.707144    -4.023496     3.693030
>   C       -0.000000    -4.085165     4.924040
>   C        1.399343    -3.838021     4.924040
>   C        2.042582    -3.537856     3.693030
>   C        3.130877    -2.624152     3.693030
>   C        3.537856    -2.042582     4.924040
>   C        4.023496    -0.707144     4.924040
>   Cu       0            0           -6.184547225
>   Cu       0            0           -3.710728335
>   Cu       0            0           -1.236909445
>   Cu       0            0            1.236909445
>   Cu       0            0            3.710728335
>
> K_POINTS automatic
>   4 4 4   1 1 1
>
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>
>


-- 
____________________________________
Hui Wang
School of physics, Nankai University, Tianjin, China
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