[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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