Hi,<br>CNT (3,0) should be a metallic system, therefore, you need specify the smearing scheme for it.<br><br>And , please supply your affiliation.<br><br>regards<br><br><div class="gmail_quote">On Mon, Nov 2, 2009 at 9:54 AM, Zhu Xi <span dir="ltr"><<a href="mailto:ustc0200@gmail.com">ustc0200@gmail.com</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">Hi PW users,<br>I can't make the scf converged for a (3.0) CNT, can anyone give some advice? Thanks!<br>
<br>the input is<br>++++++++++++++++++++++++++++++++++++++++++<br>&control<br> calculation='relax',<br>
PSEUDO_DIR='./',<br> restart_mode='from_scratch',<br> prefix='cnt30',<br> forc_conv_thr=1.0D-4,<br> outdir='./' ,<br> wf_collect=.true. ,<br>
/<br>&SYSTEM<br> ibrav = 0,<br> celldm(1)=0,<br> nat = 12,<br> ntyp = 1,<br> ecutwfc = 30.0 ,<br> ecutrho = 300,<br> nbnd = 30,<br>/<br>&electrons<br>
conv_thr = 1.D-6,<br> mixing_beta = 0.2,<br>/<br>&IONS<br> ion_dynamics = 'damp'<br>/<br>CELL_PARAMETERS<br>8.0502333261 0.0 0.0<br> 0.0 18.897261329 0.0<br> 0.0 0.0 18.897261329<br>ATOMIC_SPECIES<br>
C 12.00000 C.pz-rrkjus.UPF<br>ATOMIC_POSITIONS (crystal)<br>C 0.8333333333333349 0.5587165273624200 0.3982999913642820<br>C 0.3333333333333350 0.4412834726375799 0.6017000086357180<br>C 0.6666666666666640 0.4412834726375799 0.3982999913642820<br>
C 0.3333333333333350 0.4412834726375799 0.3982999913642820<br>C 0.6666666666666640 0.4412834726375799 0.6017000086357180<br>C 0.8333333333333349 0.5587165273624200 0.6017000086357180<br>C 0.6666666666666640 0.6174330547248399 0.4999999999999999<br>
C 0.3333333333333350 0.6174330547248399 0.4999999999999999<br>C 0.8333333333333349 0.3825669452751600 0.4999999999999999<br>C 0.1666666666666630 0.5587165273624200 0.6017000086357180<br>C 0.1666666666666630 0.5587165273624200 0.3982999913642820<br>
C 0.1666666666666640 0.3825669452751600 0.4999999999999999<br>K_POINTS {automatic}<br>21 1 1 0 0 0<br>+++++++++++++++++++++++++++++++++++++++++++++++++++++++++<br><br><br><br><br>the out put is<br>============================================================<br>
ethr = 1.21E-06, avg # of iterations = 1.0<br><br> negative rho (up, down): 0.642E-04 0.000E+00<br><br> total cpu time spent up to now is 0.62 secs<br><br> total energy = -135.75618000 Ry<br>
Harris-Foulkes estimate = -135.75624906 Ry<br> estimated scf accuracy < 0.01236748 Ry<br><br> End of self-consistent calculation<br><br> convergence NOT achieved, stopping<br><br> Writing output data file cnt30.save<br>
<br> PWSCF : 0m 0.62s CPU time, 57m23.48s wall time<br><br> init_run : 0.00s CPU<br> electrons : 0.62s CPU<br>=================================================================<br><br>
<br>compiler flag is -O2 -axW by ifort10.1015 and mpich2.1.08<br><br>
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<br></blockquote></div><br><br clear="all"><br>-- <br>Hai-Ping Lan <br>Department of Electronics ,<br>Peking University , Bejing, 100871<br><a href="mailto:lanhaiping@gmail.com">lanhaiping@gmail.com</a>, <a href="mailto:hplan@pku.edu.cn">hplan@pku.edu.cn</a><br>