<div>Dear Uli and all the friends in the forum,</div>
<div> </div>
<div>thank you very much for your reply.</div>
<div>could you please tell me how to move the calculation dt2bye inside the main loop?</div>
<div>I just lean from the autopilot example in the package of QE 4.0.3 version. In that example,</div>
<div>the dt2bye is at the very beginning of the input file. Should I follow that way?</div>
<div> </div>
<div>Following you last suggestion, I engage more steps to make the system to coverge, and keep</div>
<div>more attention on the total energy of the system.</div>
<div>But this time when I add thermostat to the system, the temparature never goes up?</div>
<div>could you please tell me why the thermostat never take effect?</div>
<div>my input files is listed as follows,</div>
<div> </div>
<div> &amp;CONTROL                                                                                 <br>                       title = &#39;CPMD&#39; ,                                        <br>                 calculation = &#39;cp&#39; ,                                                  <br>
                restart_mode = &#39;from_scratch&#39; ,                                           <br>                      outdir = &#39;/disk5/nanjing/vega/cpmd/&#39; ,   <br>                      wfcdir = &#39;/tmp/&#39; ,                                                  <br>
                  pseudo_dir = &#39;/home/software/nanjing/vega/espresso-4.0.1/pseudo/&#39; ,     <br>                      prefix = &#39;cp_molecular&#39; ,<br>                       nstep = 99999 ,<br>                          dt = 3,<br>
                      iprint = 50,                                                    <br> /                                                                                        <br> &amp;SYSTEM                                                                                  <br>
                       ibrav = 8,                                                         <br>                   celldm(1) =24.8624,<br>                   celldm(2) = 0.8520,<br>                   celldm(3) = 1.6964,<br>                         nat = 147,                                                       <br>
                        ntyp = 3,<br>                        nr1b = 20,<br>                        nr2b = 20, <br>                        nr3b = 20,<br>                        nbnd = 630,   </div>
<div># my system has 1160 electrons and I add a few more empty bands to the system.                                                   <br>                   ecutwfc   =   30,<br>                   ecutrho   =  300,<br> /                                                                              <br>
          <br> &amp;ELECTRONS                          <br>                 mixing_mode =&#39;local-TF&#39;,<br>                 electron_dynamics = &#39;damp&#39;,                         <br> /                                                                             <br>
 &amp;IONS                                                                                    <br>                ion_dynamics = &#39;none&#39;,<br>             ion_temperature = &#39;not_controlled&#39;,                                                <br>
 / <br>AUTOPILOT<br>    on_step =  80   : ion_dynamics    = &#39;damp&#39;<br>    on_step = 160   : ion_temperature = &#39;nose&#39;<br>    on_step = 160   : tempw =50<br>    on_step = 240   : tempw =100<br>    on_step = 540   : tempw =150<br>
    on_step = 1000  : tempw =200<br>    on_step = 10000  : tempw =250<br>ENDRULES                                                                                       <br>ATOMIC_SPECIES<br></div>
<div>to output is as follows,</div>
<div>.............</div>
<div>.............</div>
<div> in while: event_index            4<br> <br> ========================================<br> EMPLOY RULES:<br>   CURRENT_NFI=         540<br>   event_index=           4<br>   event_step==         540<br> ========================================<br>
 <br> RULE EVENT: tempw   150.000000000000     <br> in while after: event_index            5<br>............</div>
<div>............</div>
<div>   ATOMIC_VELOCITIES<br>   O    0.470823E-05  0.561221E-06  0.356130E-05<br>   O   -0.222964E-05  0.686844E-06  0.565589E-05<br>   O    0.245059E-07  0.368266E-05 -0.646064E-06<br>   O    0.340472E-06 -0.104069E-05 -0.267787E-05<br>
   O   -0.141504E-05  0.140458E-05  0.176310E-05<br>   O   -0.138272E-05 -0.690043E-06 -0.113648E-05<br>   O    0.173462E-05  0.778397E-07 -0.304404E-05<br>   O   -0.390145E-05  0.144215E-06 -0.145382E-05<br>   O    0.000000E+00  0.000000E+00  0.000000E+00<br>
   O    0.000000E+00  0.000000E+00  0.000000E+00<br>   O    0.000000E+00  0.000000E+00  0.000000E+00<br>   O    0.000000E+00  0.000000E+00  0.000000E+00<br>   O    0.000000E+00  0.000000E+00  0.000000E+00<br>   O    0.000000E+00  0.000000E+00  0.000000E+00<br>
   O    0.000000E+00  0.000000E+00  0.000000E+00<br>   O    0.000000E+00  0.000000E+00  0.000000E+00</div>
<div>..........</div>
<div>..........</div>
<div>..........</div>
<div> nfi    ekinc  temph  tempp        etot      enthal       econs       econt    vnhh   xnhh0    vnhp   xnhp0<br>  550  0.00000    0.0    0.0 -4369.56798 -4369.56798 -4369.56796 -4369.56796  0.0000  0.0000  0.0000  0.0000<br>
</div>
<div>and we found the velocities of atoms is zore. that is  because some of atoms is fixed in the system.</div>
<div>the velocities of atoms with is free to move is about in range of 1E10-4~1E10-6. Do you think it is rether small?</div>
<div> </div>
<div>By the way, the initial geometry is from the optimized structure of pw.x. This initial geometry is a local mimima</div>
<div>of the system, and coveged very well in the relax calculation of pw.x. So this may be the trapped geometry.</div>
<div>Do you think this is the main cause of the system temparature never goes up?</div>
<div> </div>
<div>thank you very much for reading.</div>
<div>any hints will be deeply appreciated</div>
<div> </div>
<div>best wishes,</div>
<div> </div>
<div>vega</div>
<div> </div>
<div class="gmail_quote">On Thu, Nov 19, 2009 at 12:37 AM, Uli Aschauer <span dir="ltr">&lt;<a href="mailto:aschauer@princeton.edu" target="_blank">aschauer@princeton.edu</a>&gt;</span> wrote:<br>
<blockquote style="BORDER-LEFT: #ccc 1px solid; MARGIN: 0px 0px 0px 0.8ex; PADDING-LEFT: 1ex" class="gmail_quote">Dear Vega,<br><br>it seems that you&#39;re mixing pw.x input in your cp.x input. There is no<br>such such thing as mixing_beta and nosym in cp.x (check the manual).<br>
Also your system is way too large to converge the wavefunction in 80<br>steps, which is needed to get reasonable forces on the ions. There are<br>other I suggest you start from a cp.x example to understand how to<br>perform a sequence of cp.x runs.<br>
<br>Also please not the changing the dt in AUTOPILOT does not work as the<br>dt2bye variable is calculated outside the main loop in cpr.f90 and is<br>thus never updated upon AUTOPILOT events. You will have to move the<br>
calculation of dt2bye inside to make it work.<br><br>Best regards,<br>-uli<br><br>_________________________________________________________<br><font color="#888888">Uli Aschauer<br>Princeton University<br>Chemistry Department<br>
Frick Laboratory, Room 213<br>Princeton, NJ 08544<br>Tel: +1-609-258-0116<br>Email: <a href="mailto:aschauer@princeton.edu" target="_blank">aschauer@princeton.edu</a><br>_________________________________________________________<br>
</font>
<div>
<div></div>
<div><br>&gt;<br>&gt; Dear all,<br>&gt;<br>&gt; Sorry for last arbitrary question. I found there was a code called cppp.x.<br>&gt;<br>&gt; But now I encounter another serious problem with the information from<br>&gt; pp.x of &quot;ortho went bananas&quot;, when I try to add nose thermostat to the<br>
&gt; system at 150th step.<br>&gt;<br>&gt; the process as follows,<br>&gt; First, I get the optimized geometry from the pw.x. Then I use that<br>&gt; geometry as the initial input to pp.x.<br>&gt; During the first 19 of cp calculation, I did a few electronic steps<br>
&gt; with ions fixed and dt=1<br>&gt; From 20th step to 79th step, I enlarge the dt to 3;<br>&gt; From 80th step to 149th step, I allow the ions to move and set dt to<br>&gt; 5, with no thermostat.<br>&gt; When I tried to add nose thermostat, the &quot;econt&quot; of the system became<br>
&gt; to NaN and the vnhp became to Inf.<br>&gt; And then the program crashed with the information that &quot;ortho went<br>&gt; bananas&quot;<br>&gt;<br>&gt; here is a part of my input files,<br>&gt;  &amp;CONTROL<br>&gt;<br>
&gt;                        title = &#39;CPMD&#39;<br>&gt; ,<br>&gt;                  calculation = &#39;cp&#39;<br>&gt; ,<br>&gt;                 restart_mode = &#39;from_scratch&#39;<br>&gt; ,<br>&gt;                       outdir = &#39;/tmp/&#39; ,<br>
&gt;                       wfcdir = &#39;/tmp/&#39;<br>&gt; ,<br>&gt;                   pseudo_dir = &#39;/home/vega/espresso-4.0/pseudo/&#39; ,<br>&gt;                       prefix = &#39;cp_dissociation1&#39; ,<br>&gt;                       nstep = 99999 ,<br>
&gt;                           dt =<br>&gt; 1,<br>&gt;  /<br>&gt;<br>&gt;  &amp;SYSTEM<br>&gt;<br>&gt;                        ibrav =<br>&gt; 8,<br>&gt;                    celldm(1) =24.8624,<br>&gt;                    celldm(2) = 0.8520,<br>
&gt;                    celldm(3) = 1.6964,<br>&gt;                          nat =<br>&gt; 147,<br>&gt;                         ntyp = 3,<br>&gt;                         nr1b = 20,<br>&gt;                         nr2b = 20,<br>
&gt;                         nr3b =<br>&gt; 20,<br>&gt;                        nosym = .true.<br>&gt; ,<br>&gt;                    ecutwfc   =   30,<br>&gt;                    ecutrho   =  300,<br>&gt;  /<br>&gt;<br>&gt;<br>
&gt;  &amp;ELECTRONS<br>&gt;                  mixing_mode =&#39;local-TF&#39;,<br>&gt;                  mixing_beta = 0.4,<br>&gt;                  electron_dynamics = &#39;damp&#39;,<br>&gt;  /<br>&gt;<br>&gt;  &amp;IONS<br>
&gt;<br>&gt;                 ion_dynamics = &#39;none&#39;,<br>&gt;              ion_temperature =<br>&gt; &#39;not_controlled&#39;,<br>&gt;  /<br>&gt; AUTOPILOT<br>&gt;     on_step =  20  : dt=3<br>&gt;     on_step =  20  : electron_dynamics = &#39;damp&#39;<br>
&gt;     on_step =  80  : dt=5<br>&gt;     on_step =  80  : ion_dynamics    = &#39;damp&#39;<br>&gt;     on_step = 150  : ion_temperature = &#39;nose&#39;<br>&gt; ENDRULES<br>&gt;<br>&gt; ATOMIC_SPECIES<br>&gt;<br>&gt; ......<br>
&gt; ......<br>&gt; ......<br>&gt;<br>&gt; could you please do me a favor to tell me what is going wrong.<br>&gt;<br>&gt; best wishes,<br>&gt;<br>&gt; vega<br></div></div>
<div>
<div></div>
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</div></div></blockquote></div><br><br clear="all"><br>-- <br>==================================================================================<br>Vega Lew ( weijia liu)<br>Graduate student<br>State Key Laboratory of Materials-oriented Chemical Engineering<br>
College of Chemistry and Chemical Engineering<br>Nanjing University of Technology, 210009, Nanjing, Jiangsu, China<br>******************************************************************************************************************<br>
Email: <a href="mailto:vegalew@gmail.com" target="_blank">vegalew@gmail.com</a><br>Office: Room A705, Technical Innovation Building, Xinmofan Road 5#, Nanjing, Jiangsu, China  <br>****************************************************************************************************************** <br>