[Pw_forum] carbon nanotube & copper chain
chengyu yang
chengyu.young at gmail.com
Fri Jun 18 02:42:02 CEST 2010
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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