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">&lt;<a href="mailto:chengyu.young@gmail.com">chengyu.young@gmail.com</a>&gt;</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&#39;t know if under the &amp;system item, i should use the only cnt&#39;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>&amp;CONTROL<br>                 calculation = &#39;scf&#39; ,<br>                restart_mode = &#39;from_scratch&#39; ,<br>                      outdir = &#39;/home/mems/espresso-4.2/tmp/&#39; ,<br>


                  pseudo_dir = &#39;/home/mems/espresso-4.2/pseudo/&#39; ,<br>                      prefix = &#39;cnt&#39; ,<br> /<br> &amp;SYSTEM<br>                       ibrav = 6,<br>                   celldm(1) = 108.82270564,celldm(3)=0.213765379<br>


                         nat = 125,<br>                        ntyp = 2,<br>                     ecutwfc = 75 ,                  <br> /<br> &amp;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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