Dear all,<br><br>I'm trying to optimize structure correspondent to quadrupole of dislocation in bcc Fe.<br>The electronic system did not converge after 50 iterations.<br>Attached please find input and output files.<br>
<br>I run this task on cray xt4 as "aprun -n 288 pw.x -npool 8 -ndiag 36 < <a href="http://fe.scf.in">fe.scf.in</a> > fe.scf.out"<br><br>Any help would be appreciated<br><br>Sincerely,<br>German Samolyuk<br>
<br><div class="gmail_quote">On Wed, Dec 16, 2009 at 10:46 AM, German Samolyuk <span dir="ltr"><<a href="mailto:samolyuk@gmail.com">samolyuk@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;">
Thank you! It works.<br>
German.<br>
<font color="#888888"><br>
German Samolyuk,<br>
Oak Ridge National Laboratory,<br>
USA<br>
</font><div><div></div><div class="h5"><br>
On Sat, Dec 12, 2009 at 9:03 AM, Paolo Giannozzi <<a href="mailto:giannozz@democritos.it">giannozz@democritos.it</a>> wrote:<br>
><br>
> On Dec 4, 2009, at 19:42 , German Samolyuk wrote:<br>
><br>
>> does it mean that if I add after line number 466 of<br>
>> dynamics_module.f90<br>
>> something like<br>
>><br>
>> tau_old(1,100) = tau(1,100) - v_x*dt/alat<br>
>> tau_old(2,100) = tau(2,100) - v_y*dt/alat<br>
>> tau_old(3,100) = tau(3,100) - v_z*dt/alat<br>
>><br>
>> it should be equivalent to set up initial velocity (v_x,v_y,v_z) to<br>
>> particle number 100?<br>
><br>
> quite likely. Unfortunately the way dynamics_mofdule is written makes<br>
> the seting of initial velocities not straoghtforward<br>
><br>
>> What units is used for dt? Is it atomic Hartree or atomic Rydberg?<br>
><br>
> atomic Rydberg (in PWscf; in CP, atomic Hartree...)<br>
><br>
> Paolo<br>
> ---<br>
> Paolo Giannozzi, Dept of Physics, University of Udine<br>
> via delle Scienze 208, 33100 Udine, Italy<br>
> Phone +39-0432-558216, fax +39-0432-558222<br>
><br>
><br>
><br>
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