<div dir="ltr"><div>Hi Eduardo</div><div><br></div><div>apparently ions_velocities="random" does not set random initial velocities, but velocity rescaling. Not sure why. In any event: I am not sure that starting the CP dynamics from ground-state positions and electrons and nonzero initial velocities is a good idea.</div><div><br></div><div>Paolo<br></div></div><br><div class="gmail_quote"><div dir="ltr">On Sun, Oct 14, 2018 at 8:21 PM Eduardo Menendez <<a href="mailto:eariel99@gmail.com">eariel99@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div>Hi, <br></div><div>I am unable to start a MD with CP with random velocities setting an initial temperature, using QE 6.3. Reading the input description I understood that I could start it using ion_velocities = 'random', tempw= starting T. However, I always start with 0 temperature. <br></div><div><br></div><div>This is my output <br></div><div>&CONTROL<br> calculation = 'cp' ,<br> restart_mode = 'restart' ,<br> pseudo_dir = './' ,<br> outdir='./tmp',<br> wfcdir='./tmp',<br> prefix='mapi',<br> nstep = 500,<br> dt = 4.13413733424, <br> ndr = 51,<br> ndw = 51,<br> iprint =50,<br> isave = 50,<br>/<br></div><div>&SYSTEM<br> ibrav=0,<br> celldm(1)=1.889726132885 ,<br> nat=768,<br> ntyp=5,<br> ecutwfc=35.0 ! 50,<br> ecutrho=200.0 , ! 180,<br> input_dft = 'pbesol',<br> nr1b=21, nr2b=21, nr3b=21, ! nr1b=(2*r_cut)/(Lx)*nr1<br> nbnd = 1700,<br>/<br>&ELECTRONS<br> conv_thr = 1.0e-5,<br>! options for CP<br> emass = 400.d0, ! default, Mosconi et al,PCCP 16,16137 (2014), doi: 10.1039/C4CP00569D<br> emass_cutoff = 2.5d0, ! default<br> electron_dynamics = 'verlet' ,</div><div><br>/<br> &IONS<br> ion_dynamics = 'verlet' , ! 'verlet' ,<br>! ion_temperature = 'not_controlled',<br> ion_velocities = 'random',<br> tempw = 600.0 ,<br> /<br>&CELL<br> cell_dynamics = 'none'</div><div>/</div><div>In the output I read <br></div><div> Ionic position will be re-read from restart file</div><div> All atoms are allowed to move<br> Ionic temperature control via canonical velocities rescaling :<br> temperature required = 600.00000K, tolerance = 100.00000K<br></div><div>......<br></div><div> nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0<br> 5 0.000002129555068 0.0 0.00 -12738.991035174058 -12738.991035174058 -12738.991033373713 -12738.991031244159 0.0000 0.0000 0.0000 0.0000<br> 6 0.000005713182507 0.0 0.00 -12738.991057915813 -12738.991057915813 -12738.991042309621 -12738.991036596439 0.0000 0.0000 0.0000 0.0000<br></div><div><br></div><div>nfi begins at 5 because there were 4 previous steepest descent dynamics (ould I reset the nfi counter? ), which got the wfc from a PWSCF self-consistent run.<br></div><div><br></div><div>Thanks, <br></div><div><br></div><div><div dir="ltr" class="m_-762582459813209574gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr">
<div>Eduardo Menendez Proupin</div><div>University of Chile</div><div><a href="http://www.gnm.cl/emenendez" target="_blank">www.gnm.cl/emenendez</a><br></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div>
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