Dear Yang:<div>1:Why you choose C.pz-vbc.UPF and Cu.pz-d-rrkjus.UPF.</div><div>Cu.pz-d-rrkjus.UPF is Ultrasoft pseudopotential<br><div>However, C.pz-vbc.UPF is Norm - Conserving pseudopotential.</div><div>You should set all atoms to the same kind of PP.</div>
<div><br></div><div>2:Kpoints：4 4 4 1 1 1 </div><div>If you are going to deal with isolated nanotube,</div><div>you should set Kpints to 1 1 X. X is a integer.</div><div><br></div><div><br></div><div><br></div><div><div class="gmail_quote">
On Fri, Jun 18, 2010 at 8:42 AM, chengyu yang <span dir="ltr"><<a href="mailto:chengyu.young@gmail.com">chengyu.young@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;">
Dear everyone,<br> 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.<br>
As following:<br><br>&CONTROL<br> calculation = 'scf' ,<br> restart_mode = 'from_scratch' ,<br> outdir = '/home/mems/espresso-4.2/tmp/' ,<br>
pseudo_dir = '/home/mems/espresso-4.2/pseudo/' ,<br> prefix = 'cnt' ,<br> /<br> &SYSTEM<br> ibrav = 6,<br> celldm(1) = 108.82270564,celldm(3)=0.213765379<br>
nat = 125,<br> ntyp = 2,<br> ecutwfc = 75 , <br> /<br> &ELECTRONS<br> conv_thr = 1.0d-8 ,<br> mixing_beta = 0.7 ,<br>
/<br>ATOMIC_SPECIES<br> C 12.01100 C.pz-vbc.UPF <br> Cu 63.55 Cu.pz-d-rrkjus.UPF<br>ATOMIC_POSITIONS angstrom<br> C 4.085165 -0.000000 -6.155049<br> C 3.838021 1.399343 -6.155049<br>
C 3.537856 2.042582 -4.924040<br> C 2.624152 3.130877 -4.924040<br> C 2.042582 3.537856 -6.155049<br> C 0.707144 4.023496 -6.155049<br> C 0.000000 4.085165 -4.924040<br>
C -1.399343 3.838021 -4.924040<br> C -2.042582 3.537856 -6.155049<br> C -3.130877 2.624152 -6.155049<br> C -3.537856 2.042582 -4.924040<br> C -4.023496 0.707144 -4.924040<br>
C -4.085165 0.000000 -6.155049<br> C -3.838021 -1.399343 -6.155049<br> C -3.537856 -2.042582 -4.924040<br> C -2.624152 -3.130877 -4.924040<br> C -2.042582 -3.537856 -6.155049<br>
C -0.707144 -4.023496 -6.155049<br> C -0.000000 -4.085165 -4.924040<br> C 1.399343 -3.838021 -4.924040<br> C 2.042582 -3.537856 -6.155049<br> C 3.130877 -2.624152 -6.155049<br>
C 3.537856 -2.042582 -4.924040<br> C 4.023496 -0.707144 -4.924040<br> C 4.085165 -0.000000 -3.693030<br> C 3.838021 1.399343 -3.693030<br> C 3.537856 2.042582 -2.462020<br>
C 2.624152 3.130877 -2.462020<br> C 2.042582 3.537856 -3.693030<br> C 0.707144 4.023496 -3.693030<br> C 0.000000 4.085165 -2.462020<br> C -1.399343 3.838021 -2.462020<br>
C -2.042582 3.537856 -3.693030<br> C -3.130877 2.624152 -3.693030<br> C -3.537856 2.042582 -2.462020<br> C -4.023496 0.707144 -2.462020<br> C -4.085165 0.000000 -3.693030<br>
C -3.838021 -1.399343 -3.693030<br> C -3.537856 -2.042582 -2.462020<br> C -2.624152 -3.130877 -2.462020<br> C -2.042582 -3.537856 -3.693030<br> C -0.707144 -4.023496 -3.693030<br>
C -0.000000 -4.085165 -2.462020<br> C 1.399343 -3.838021 -2.462020<br> C 2.042582 -3.537856 -3.693030<br> C 3.130877 -2.624152 -3.693030<br> C 3.537856 -2.042582 -2.462020<br>
C 4.023496 -0.707144 -2.462020<br> C 4.085165 -0.000000 -1.231010<br> C 3.838021 1.399343 -1.231010<br> C 3.537856 2.042582 0.000000<br> C 2.624152 3.130877 0.000000<br>
C 2.042582 3.537856 -1.231010<br> C 0.707144 4.023496 -1.231010<br> C 0.000000 4.085165 0.000000<br> C -1.399343 3.838021 0.000000<br> C -2.042582 3.537856 -1.231010<br>
C -3.130877 2.624152 -1.231010<br> C -3.537856 2.042582 0.000000<br> C -4.023496 0.707144 0.000000<br> C -4.085165 0.000000 -1.231010<br> C -3.838021 -1.399343 -1.231010<br>
C -3.537856 -2.042582 0.000000<br> C -2.624152 -3.130877 0.000000<br> C -2.042582 -3.537856 -1.231010<br> C -0.707144 -4.023496 -1.231010<br> C -0.000000 -4.085165 0.000000<br>
C 1.399343 -3.838021 0.000000<br> C 2.042582 -3.537856 -1.231010<br> C 3.130877 -2.624152 -1.231010<br> C 3.537856 -2.042582 0.000000<br> C 4.023496 -0.707144 0.000000<br>
C 4.085165 -0.000000 1.231010<br> C 3.838021 1.399343 1.231010<br> C 3.537856 2.042582 2.462020<br> C 2.624152 3.130877 2.462020<br> C 2.042582 3.537856 1.231010<br>
C 0.707144 4.023496 1.231010<br> C 0.000000 4.085165 2.462020<br> C -1.399343 3.838021 2.462020<br> C -2.042582 3.537856 1.231010<br> C -3.130877 2.624152 1.231010<br>
C -3.537856 2.042582 2.462020<br> C -4.023496 0.707144 2.462020<br> C -4.085165 0.000000 1.231010<br> C -3.838021 -1.399343 1.231010<br> C -3.537856 -2.042582 2.462020<br>
C -2.624152 -3.130877 2.462020<br> C -2.042582 -3.537856 1.231010<br> C -0.707144 -4.023496 1.231010<br> C -0.000000 -4.085165 2.462020<br> C 1.399343 -3.838021 2.462020<br>
C 2.042582 -3.537856 1.231010<br> C 3.130877 -2.624152 1.231010<br> C 3.537856 -2.042582 2.462020<br> C 4.023496 -0.707144 2.462020<br> C 4.085165 -0.000000 3.693030<br>
C 3.838021 1.399343 3.693030<br> C 3.537856 2.042582 4.924040<br> C 2.624152 3.130877 4.924040<br> C 2.042582 3.537856 3.693030<br> C 0.707144 4.023496 3.693030<br>
C 0.000000 4.085165 4.924040<br> C -1.399343 3.838021 4.924040<br> C -2.042582 3.537856 3.693030<br> C -3.130877 2.624152 3.693030<br> C -3.537856 2.042582 4.924040<br>
C -4.023496 0.707144 4.924040<br> C -4.085165 0.000000 3.693030<br> C -3.838021 -1.399343 3.693030<br> C -3.537856 -2.042582 4.924040<br> C -2.624152 -3.130877 4.924040<br>
C -2.042582 -3.537856 3.693030<br> C -0.707144 -4.023496 3.693030<br> C -0.000000 -4.085165 4.924040<br> C 1.399343 -3.838021 4.924040<br> C 2.042582 -3.537856 3.693030<br>
C 3.130877 -2.624152 3.693030<br> C 3.537856 -2.042582 4.924040<br> C 4.023496 -0.707144 4.924040<br> Cu 0 0 -6.184547225<br> Cu 0 0 -3.710728335<br>
Cu 0 0 -1.236909445<br> Cu 0 0 1.236909445 <br> Cu 0 0 3.710728335<br><br>K_POINTS automatic <br> 4 4 4 1 1 1 <br>
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<br></blockquote></div><br><br clear="all"><br>-- <br>____________________________________<br>Hui Wang<br>School of physics, Nankai University, Tianjin, China<br>
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