<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> &CONTROL <br> title = 'CPMD' , <br> calculation = 'cp' , <br>
restart_mode = 'from_scratch' , <br> outdir = '/disk5/nanjing/vega/cpmd/' , <br> wfcdir = '/tmp/' , <br>
pseudo_dir = '/home/software/nanjing/vega/espresso-4.0.1/pseudo/' , <br> prefix = 'cp_molecular' ,<br> nstep = 99999 ,<br> dt = 3,<br>
iprint = 50, <br> / <br> &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> &ELECTRONS <br> mixing_mode ='local-TF',<br> electron_dynamics = 'damp', <br> / <br>
&IONS <br> ion_dynamics = 'none',<br> ion_temperature = 'not_controlled', <br>
/ <br>AUTOPILOT<br> on_step = 80 : ion_dynamics = 'damp'<br> on_step = 160 : ion_temperature = 'nose'<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"><<a href="mailto:aschauer@princeton.edu" target="_blank">aschauer@princeton.edu</a>></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'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>><br>> Dear all,<br>><br>> Sorry for last arbitrary question. I found there was a code called cppp.x.<br>><br>> But now I encounter another serious problem with the information from<br>> pp.x of "ortho went bananas", when I try to add nose thermostat to the<br>
> system at 150th step.<br>><br>> the process as follows,<br>> First, I get the optimized geometry from the pw.x. Then I use that<br>> geometry as the initial input to pp.x.<br>> During the first 19 of cp calculation, I did a few electronic steps<br>
> with ions fixed and dt=1<br>> From 20th step to 79th step, I enlarge the dt to 3;<br>> From 80th step to 149th step, I allow the ions to move and set dt to<br>> 5, with no thermostat.<br>> When I tried to add nose thermostat, the "econt" of the system became<br>
> to NaN and the vnhp became to Inf.<br>> And then the program crashed with the information that "ortho went<br>> bananas"<br>><br>> here is a part of my input files,<br>> &CONTROL<br>><br>
> title = 'CPMD'<br>> ,<br>> calculation = 'cp'<br>> ,<br>> restart_mode = 'from_scratch'<br>> ,<br>> outdir = '/tmp/' ,<br>
> wfcdir = '/tmp/'<br>> ,<br>> pseudo_dir = '/home/vega/espresso-4.0/pseudo/' ,<br>> prefix = 'cp_dissociation1' ,<br>> nstep = 99999 ,<br>
> dt =<br>> 1,<br>> /<br>><br>> &SYSTEM<br>><br>> ibrav =<br>> 8,<br>> celldm(1) =24.8624,<br>> celldm(2) = 0.8520,<br>
> celldm(3) = 1.6964,<br>> nat =<br>> 147,<br>> ntyp = 3,<br>> nr1b = 20,<br>> nr2b = 20,<br>
> nr3b =<br>> 20,<br>> nosym = .true.<br>> ,<br>> ecutwfc = 30,<br>> ecutrho = 300,<br>> /<br>><br>><br>
> &ELECTRONS<br>> mixing_mode ='local-TF',<br>> mixing_beta = 0.4,<br>> electron_dynamics = 'damp',<br>> /<br>><br>> &IONS<br>
><br>> ion_dynamics = 'none',<br>> ion_temperature =<br>> 'not_controlled',<br>> /<br>> AUTOPILOT<br>> on_step = 20 : dt=3<br>> on_step = 20 : electron_dynamics = 'damp'<br>
> on_step = 80 : dt=5<br>> on_step = 80 : ion_dynamics = 'damp'<br>> on_step = 150 : ion_temperature = 'nose'<br>> ENDRULES<br>><br>> ATOMIC_SPECIES<br>><br>> ......<br>
> ......<br>> ......<br>><br>> could you please do me a favor to tell me what is going wrong.<br>><br>> best wishes,<br>><br>> 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>