<html><head><meta http-equiv="Content-Type" content="text/html; charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><div class="">Hello,</div><div class=""><br class=""></div><div class="">I would try to increase a little degauss, e.g. to 0.05. </div><div class="">I would also decrease electron_maxstep to 250. It will change nothing to the convergence, but at least if it fails you will have gain time!</div><div class=""><br class=""></div><div class="">HTH</div><br class=""><div class="">
<div dir="auto" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><div dir="auto" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><div dir="auto" style="text-align: start; text-indent: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><div class="" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); letter-spacing: normal; text-transform: none; white-space: normal; word-spacing: 0px; text-decoration: none; -webkit-text-stroke-width: 0px;"><span class="" style="font-size: 16pt; font-family: Mistral;">Pascal Boulet</span></div><div class="" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); letter-spacing: normal; text-transform: none; white-space: normal; word-spacing: 0px; text-decoration: none; -webkit-text-stroke-width: 0px;"><font face="Lucida Handwriting" class=""><span class="" style="font-size: 21px;">—</span></font></div><div class="" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); letter-spacing: normal; text-transform: none; white-space: normal; word-spacing: 0px; text-decoration: none; -webkit-text-stroke-width: 0px;"><em class="" style="color: rgb(34, 187, 234); font-family: verdana; font-size: 11px; line-height: 22px;">Professor in computational chemistry - DEPARTMENT OF CHEMISTRY</em></div><div class=""><div class="" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); letter-spacing: normal; text-transform: none; white-space: normal; word-spacing: 0px; text-decoration: none; -webkit-text-stroke-width: 0px; font-family: Tahoma, Verdana, Arial, Helvetica, sans-serif; font-size: 15px; line-height: 22px;"><span class="" style="font-size: 11px; font-family: verdana;">Director of the Madirel laboratory</span></div><div class="" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); letter-spacing: normal; text-transform: none; white-space: normal; word-spacing: 0px; text-decoration: none; -webkit-text-stroke-width: 0px; font-family: Tahoma, Verdana, Arial, Helvetica, sans-serif; font-size: 15px; line-height: 22px;"><span class="" style="font-size: 11px; font-family: verdana;">Aix-Marseille University </span><span class="" style="font-size: 11px; font-family: verdana;">- Avenue Escadrille Normandie Niemen - F-13013 Marseille - FRANCE</span></div><div class="" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); letter-spacing: normal; text-transform: none; white-space: normal; word-spacing: 0px; text-decoration: none; -webkit-text-stroke-width: 0px; font-family: Tahoma, Verdana, Arial, Helvetica, sans-serif; font-size: 15px; line-height: 22px;"><span class="" style="font-size: 11px; font-family: verdana;">Tél: +33(0)4 13 55 18 19 - Fax : +33(0)4 13 55 18 50</span></div><div class="" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); letter-spacing: normal; text-transform: none; white-space: normal; word-spacing: 0px; text-decoration: none; -webkit-text-stroke-width: 0px;"><font face="verdana" class=""><span class="" style="font-size: 12px; line-height: 22px;">Email : </span></font><font color="#22bbea" face="verdana" class=""><span style="font-size: 12px; line-height: 20px;" class=""><a href="mailto:pascal.boulet@univ-amu.fr" class="">pascal.boulet@univ-amu.fr</a></span></font></div><div class="" style="font-size: 14px;"><br class=""></div></div></div></div></div><br class="Apple-interchange-newline"><br class="Apple-interchange-newline">
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<div><br class=""><blockquote type="cite" class=""><div class="">Le 2 févr. 2019 à 01:47, Paolo Costa <<a href="mailto:paolo.costa85@gmail.com" class="">paolo.costa85@gmail.com</a>> a écrit :</div><br class="Apple-interchange-newline"><div class=""><meta http-equiv="Content-Type" content="text/html; charset=utf-8" class=""><div dir="ltr" class=""><div dir="ltr" class=""><div dir="ltr" class="">Dear QE users,<div class=""><br class=""></div><div class="">I am trying to optimize a cluster containing 85 palladium atoms.</div><div class="">However it seems that the calculation enters in a loop and it does not converge, here the energy for each cycle:</div><div class=""><div class="">! total energy = -27326.55422382 Ry</div><div class="">! total energy = -27327.06749227 Ry</div><div class="">! total energy = -27327.44742387 Ry</div><div class="">! total energy = -27327.76043984 Ry</div><div class="">! total energy = -27327.83241782 Ry</div><div class="">! total energy = -27327.84760427 Ry</div><div class="">! total energy = -27327.85426380 Ry</div><div class="">! total energy = -27327.85726693 Ry</div><div class="">! total energy = -27327.85858776 Ry</div><div class="">! total energy = -27327.85958983 Ry</div><div class="">! total energy = -27327.86039255 Ry</div><div class="">! total energy = -27327.86087175 Ry</div><div class="">! total energy = -27327.86115383 Ry</div><div class="">! total energy = -27327.86135810 Ry</div><div class="">! total energy = -27327.86152017 Ry</div><div class="">! total energy = -27327.86162682 Ry</div><div class="">! total energy = -27327.86171309 Ry</div><div class="">! total energy = -27327.86180281 Ry</div><div class="">! total energy = -27327.86188529 Ry</div><div class="">! total energy = -27327.86193621 Ry</div><div class="">! total energy = -27327.86196966 Ry</div><div class="">! total energy = -27327.86200675 Ry</div><div class="">! total energy = -27327.86203109 Ry</div><div class="">! total energy = -27327.86205804 Ry</div><div class="">! total energy = -27327.86207529 Ry</div><div class="">! total energy = -27327.86209972 Ry</div><div class="">! total energy = -27327.86211808 Ry</div><div class="">! total energy = -27327.86212653 Ry</div><div class="">! total energy = -27327.86213274 Ry</div><div class="">! total energy = -27327.86213618 Ry</div><div class="">! total energy = -27327.86214367 Ry</div><div class="">! total energy = -27327.86214649 Ry</div><div class="">! total energy = -27327.86215043 Ry</div><div class="">! total energy = -27327.86214971 Ry</div><div class="">! total energy = -27327.86214997 Ry</div><div class="">! total energy = -27327.86215111 Ry</div><div class="">! total energy = -27327.86215060 Ry</div><div class="">! total energy = -27327.86215121 Ry</div><div class="">! total energy = -27327.86215071 Ry</div><div class="">! total energy = -27327.86215091 Ry</div><div class=""><u class="">! total energy = -27327.86215071 Ry</u></div><div class=""><u class="">! total energy = -27327.86215074 Ry</u></div><div class=""><u class="">! total energy = -27327.86215098 Ry</u></div><div class=""><u class="">! total energy = -27327.86215071 Ry</u></div><div class=""><u class="">! total energy = -27327.86215074 Ry</u></div><div class=""><u class="">! total energy = -27327.86215098 Ry</u></div><div class=""><u class="">! total energy = -27327.86215071 Ry</u></div><div class=""><u class="">! total energy = -27327.86215074 Ry</u></div><div class=""><u class="">! total energy = -27327.86215098 Ry</u></div><div class=""><u class="">! total energy = -27327.86215071 Ry</u></div><div class=""><u class="">! total energy = -27327.86215074 Ry</u></div><div class=""><u class="">! total energy = -27327.86215098 Ry</u></div><div class=""><u class="">! total energy = -27327.86215071 Ry</u></div><div class=""><u class="">! total energy = -27327.86215074 Ry</u></div><div class=""><u class="">! total energy = -27327.86215098 Ry</u></div><div class=""><u class="">! total energy = -27327.86215071 Ry</u></div><div class=""><u class="">! total energy = -27327.86215074 Ry</u></div><div class=""><u class="">! total energy = -27327.86215098 Ry</u></div><div class=""><u class="">! total energy = -27327.86215071 Ry</u></div><div class=""><u class="">! total energy = -27327.86215074 Ry</u></div><div class=""><u class="">! total energy = -27327.86215098 Ry</u></div><div class=""><u class="">! total energy = -27327.86215071 Ry</u></div><div class=""><u class="">! total energy = -27327.86215074 Ry</u></div><div class=""><u class="">! total energy = -27327.86215098 Ry</u></div><div class=""><u class="">! total energy = -27327.86215071 Ry</u></div><div class=""><u class="">! total energy = -27327.86215074 Ry</u></div><div class=""><u class="">! total energy = -27327.86215098 Ry</u></div><div class=""><u class="">! total energy = -27327.86215071 Ry</u></div><div class=""><u class="">! total energy = -27327.86215074 Ry</u></div><div class=""><u class="">! total energy = -27327.86215098 Ry</u></div><div class=""><u class="">! total energy = -27327.86215071 Ry</u></div><div class=""><u class="">! total energy = -27327.86215074 Ry</u></div><div class=""><u class="">! total energy = -27327.86215098 Ry</u></div><div class=""><u class="">! total energy = -27327.86215071 Ry</u></div><div class=""><u class="">! total energy = -27327.86215074 Ry</u></div><div class=""><u class="">! total energy = -27327.86215098 Ry</u></div><div class=""><u class="">! total energy = -27327.86215071 Ry</u></div><div class=""><u class="">! total energy = -27327.86215074 Ry</u></div><div class=""><u class="">! total energy = -27327.86215098 Ry</u></div><div class=""><u class="">! total energy = -27327.86215071 Ry</u></div><div class=""><u class="">! total energy = -27327.86215074 Ry</u></div><div class=""><u class="">! total energy = -27327.86215098 Ry</u></div><div class=""><u class="">! total energy = -27327.86215071 Ry</u></div><div class=""><u class="">! total energy = -27327.86215074 Ry</u></div><div class=""><u class="">! total energy = -27327.86215098 Ry</u></div><div class=""><u class="">! total energy = -27327.86215071 Ry</u></div><div class=""><u class="">! total energy = -27327.86215074 Ry</u></div><div class=""><u class="">! total energy = -27327.86215098 Ry</u></div><div class=""><u class="">! total energy = -27327.86215071 Ry</u></div><div class=""><u class="">! total energy = -27327.86215074 Ry</u></div><div class=""><u class="">! total energy = -27327.86215098 Ry</u></div><div class=""><u class="">! total energy = -27327.86215071 Ry</u></div><div class=""><u class="">! total energy = -27327.86215074 Ry</u></div><div class=""><u class="">! total energy = -27327.86215098 Ry</u></div><div class=""><u class="">! total energy = -27327.86215071 Ry</u></div><div class=""><u class="">! total energy = -27327.86215074 Ry</u></div><div class=""><u class="">! total energy = -27327.86215098 Ry</u></div><div class=""><u class="">! total energy = -27327.86215071 Ry</u></div><div class=""><u class="">! total energy = -27327.86215074 Ry</u></div><div class=""><u class="">! total energy = -27327.86215098 Ry</u></div><div class=""><u class="">! total energy = -27327.86215071 Ry</u></div><div class=""><u class="">! total energy = -27327.86215074 Ry</u></div><div class=""><u class="">! total energy = -27327.86215098 Ry</u></div><div class=""><u class="">! total energy = -27327.86215071 Ry</u></div><div class=""><u class="">! total energy = -27327.86215074 Ry</u></div><div class=""><u class="">! total energy = -27327.86215098 Ry</u></div><div class=""><u class="">! total energy = -27327.86215071 Ry</u></div><div class=""><u class="">! total energy = -27327.86215074 Ry</u></div><div class=""><u class="">! total energy = -27327.86215098 Ry</u></div><div class=""><u class="">! total energy = -27327.86215071 Ry</u></div><div class=""><u class="">! total energy = -27327.86215074 Ry</u></div><div class=""><u class="">! total energy = -27327.86215098 Ry</u></div><div class=""><u class="">! total energy = -27327.86215071 Ry</u></div><div class=""><u class="">! total energy = -27327.86215074 Ry</u></div><div class=""><u class="">! total energy = -27327.86215098 Ry</u></div><div class=""><u class="">! total energy = -27327.86215071 Ry</u></div><div class=""><u class="">! total energy = -27327.86215074 Ry</u></div><div class=""><u class="">! total energy = -27327.86215098 Ry</u></div><div class=""><u class="">! total energy = -27327.86215071 Ry</u></div><div class=""><u class="">! total energy = -27327.86215074 Ry</u></div><div class=""><u class="">! total energy = -27327.86215098 Ry</u></div><div class=""><u class="">! total energy = -27327.86215071 Ry</u></div><div class=""><u class="">! total energy = -27327.86215074 Ry</u></div><div class=""><u class="">! total energy = -27327.86215098 Ry</u></div><div class=""><u class="">! total energy = -27327.86215071 Ry</u></div><div class=""><u class="">! total energy = -27327.86215074 Ry</u></div><div class=""><u class="">! total energy = -27327.86215098 Ry</u></div><div class=""><u class="">! total energy = -27327.86215071 Ry</u></div><div class=""><u class="">! total energy = -27327.86215074 Ry</u></div><div class=""><u class="">! total energy = -27327.86215098 Ry</u></div><div class=""><u class="">! total energy = -27327.86215071 Ry</u></div><div class=""><u class="">! total energy = -27327.86215074 Ry</u></div><div class=""><u class="">! total energy = -27327.86215098 Ry</u></div><div class=""><u class="">! total energy = -27327.86215071 Ry</u></div><div class=""><u class="">! total energy = -27327.86215074 Ry</u></div><div class=""><u class="">! total energy = -27327.86215098 Ry</u></div><div class=""><u class="">! total energy = -27327.86215071 Ry</u></div><div class=""><u class="">! total energy = -27327.86215074 Ry</u></div><div class=""><u class="">! total energy = -27327.86215098 Ry</u></div><div class=""><u class="">! total energy = -27327.86215071 Ry</u></div><div class=""><u class="">! total energy = -27327.86215074 Ry</u></div><div class=""><u class="">! total energy = -27327.86215098 Ry</u></div><div class=""><u class="">! total energy = -27327.86215071 Ry</u></div><div class=""><u class="">! total energy = -27327.86215074 Ry</u></div><div class=""><u class="">! total energy = -27327.86215098 Ry</u></div><div class=""><u class="">! total energy = -27327.86215071 Ry</u></div><div class=""><u class="">! total energy = -27327.86215074 Ry</u></div><div class=""><u class="">! total energy = -27327.86215098 Ry</u></div><div class=""><u class="">! total energy = -27327.86215071 Ry</u></div><div class=""><u class="">! total energy = -27327.86215074 Ry</u></div><div class=""><u class="">! total energy = -27327.86215098 Ry</u></div><div class=""><u class="">! total energy = -27327.86215071 Ry</u></div><div class=""><u class="">! total energy = -27327.86215074 Ry</u></div><div class=""><u class="">! total energy = -27327.86215098 Ry</u></div><div class=""><u class="">! total energy = -27327.86215071 Ry</u></div><div class=""><u class="">! total energy = -27327.86215074 Ry</u></div><div class=""><u class="">! total energy = -27327.86215098 Ry</u></div><div class=""><u class="">! total energy = -27327.86215071 Ry</u></div><div class=""><u class="">! total energy = -27327.86215074 Ry</u></div><div class=""><u class="">! total energy = -27327.86215098 Ry</u></div><div class=""><u class="">! total energy = -27327.86215071 Ry</u></div><div class=""><u class="">! total energy = -27327.86215074 Ry</u></div><div class=""><u class="">! total energy = -27327.86215098 Ry</u></div><div class=""><u class="">! total energy = -27327.86215071 Ry</u></div><div class=""><u class="">! total energy = -27327.86215074 Ry</u></div><div class=""><u class="">! total energy = -27327.86215098 Ry</u></div><div class=""><u class="">! total energy = -27327.86215071 Ry</u></div><div class=""><u class="">! total energy = -27327.86215074 Ry</u></div><div class=""><u class="">! total energy = -27327.86215098 Ry</u></div><div class=""><u class="">! total energy = -27327.86215071 Ry</u></div><div class=""><u class="">! total energy = -27327.86215074 Ry</u></div><div class=""><u class="">! total energy = -27327.86215098 Ry</u></div><div class=""><u class="">! total energy = -27327.86215071 Ry</u></div><div class=""><u class="">! total energy = -27327.86215074 Ry</u></div><div class=""><u class="">! total energy = -27327.86215098 Ry</u></div><div class=""><u class="">! total energy = -27327.86215071 Ry</u></div><div class=""><u class="">! total energy = -27327.86215074 Ry</u></div><div class=""><u class="">! total energy = -27327.86215098 Ry</u></div><div class=""><u class="">! total energy = -27327.86215071 Ry</u></div><div class=""><u class="">! total energy = -27327.86215074 Ry</u></div><div class=""><u class="">! total energy = -27327.86215098 Ry</u></div><div class=""><u class="">! total energy = -27327.86215071 Ry</u></div><div class=""><u class="">! total energy = -27327.86215074 Ry</u></div><div class=""><u class="">! total energy = -27327.86215098 Ry</u></div><div class=""><u class="">! total energy = -27327.86215071 Ry</u></div><div class=""><u class="">! total energy = -27327.86215074 Ry</u></div><div class=""><u class="">! total energy = -27327.86215098 Ry</u></div><div class=""><u class="">! total energy = -27327.86215071 Ry</u></div><div class=""><u class="">! total energy = -27327.86215074 Ry</u></div><div class=""><u class="">! total energy = -27327.86215098 Ry</u></div><div class=""><u class="">! total energy = -27327.86215071 Ry</u></div><div class=""><u class="">! total energy = -27327.86215074 Ry</u></div><div class=""><u class="">! total energy = -27327.86215098 Ry</u></div><div class=""><u class="">! total energy = -27327.86215071 Ry</u></div><div class=""><u class="">! total energy = -27327.86215074 Ry</u></div><div class=""><u class="">! total energy = -27327.86215098 Ry</u></div><div class=""><u class="">! total energy = -27327.86215071 Ry</u></div><div class=""><u class="">! total energy = -27327.86215074 Ry</u></div><div class=""><u class="">! total energy = -27327.86215098 Ry</u></div><div class=""><u class="">! total energy = -27327.86215071 Ry</u></div><div class=""><u class="">! total energy = -27327.86215074 Ry</u></div><div class=""><u class="">! total energy = -27327.86215098 Ry</u></div><div class=""><u class="">! total energy = -27327.86215071 Ry</u></div><div class=""><u class="">! total energy = -27327.86215074 Ry</u></div><div class=""><br class=""></div><div class="">I would like to know how to solve the problem. In addition here my input file.</div><div class=""><br class=""></div><div class="">Thanks in advance.</div><div class=""><div class=""><br class=""></div><div class="">&CONTROL</div><div class=""> calculation = "relax"</div><div class="">prefix ='PdNP_85_LDA'</div><div class=""> forc_conv_thr = 1.0e-04</div><div class=""> max_seconds = 1.34369e+14</div><div class=""> nstep = 800</div><div class=""> pseudo_dir = "/home/pcosta/pseudo"</div><div class=""><span style="white-space:pre" class=""> </span>verbosity ='high'</div><div class="">disk_io ='none'</div><div class=""> tprnfor = .TRUE.</div><div class=""> tstress = .TRUE.</div><div class="">/</div><div class=""><br class=""></div><div class="">&SYSTEM</div><div class=""> a = 3.50000e+01</div><div class=""> degauss = 1.50000e-02</div><div class=""> ecutrho = 1.33000e+02</div><div class=""> ecutwfc = 3.2000e+01</div><div class=""> lda_plus_u = .FALSE.</div><div class=""> ibrav = 1</div><div class=""> nat = 85</div><div class=""> nspin = 1</div><div class=""> ntyp = 1</div><div class=""> occupations = "smearing"</div><div class=""> smearing = "gaussian"</div><div class=""> starting_magnetization(1) = 2.00000e-01</div><div class=""> vdw_corr = 'grimme-d3'</div><div class="">/</div><div class=""><br class=""></div><div class="">&ELECTRONS</div><div class=""> conv_thr = 1.00000e-08</div><div class=""> diagonalization = "david"</div><div class=""> mixing_beta = 0.2</div><div class=""> electron_maxstep = 800</div><div class=""> startingpot = "atomic"</div><div class=""> startingwfc = "atomic+random"</div><div class="">/</div><div class=""><br class=""></div><div class="">&IONS</div><div class=""> ion_dynamics = "bfgs"</div><div class=""><span style="white-space:pre" class=""> </span>trust_radius_min=1e-5</div><div class="">/</div><div class=""><br class=""></div><div class="">K_POINTS {gamma}</div><div class=""><br class=""></div><div class="">ATOMIC_SPECIES</div><div class="">Pd 106.42000 Pd.pz-n-kjpaw_psl.0.2.2.UPF</div><div class=""><br class=""></div><div class="">ATOMIC_POSITIONS {angstrom}</div><div class="">Pd 15.776820 15.903080 18.073770</div><div class="">Pd 13.861740 15.947890 16.372170</div><div class="">Pd 15.426330 16.891080 14.607090</div><div class="">Pd 17.339080 16.844820 16.311460</div><div class="">Pd 18.903660 17.788010 14.546390</div><div class="">Pd 19.237700 16.790950 18.028860</div><div class="">Pd 20.816440 17.748340 16.229570</div><div class="">Pd 17.689590 15.856780 19.778310</div><div class="">Pd 16.975260 17.828530 12.847760</div><div class="">Pd 18.570070 18.796940 11.026040</div><div class="">Pd 20.500000 18.751390 12.742100</div><div class="">Pd 22.364760 18.706220 14.403920</div><div class="">Pd 19.600740 15.810070 21.482820</div><div class="">Pd 21.206620 16.763870 19.717150</div><div class="">Pd 22.748800 17.737590 17.835530</div><div class="">Pd 24.322110 18.688150 16.053790</div><div class="">Pd 11.886050 15.964270 14.712830</div><div class="">Pd 13.491300 16.916240 12.952550</div><div class="">Pd 15.004030 17.840610 11.205900</div><div class="">Pd 16.545790 18.780840 9.431780</div><div class="">Pd 10.275990 14.989220 16.543560</div><div class="">Pd 12.269750 14.998870 18.133740</div><div class="">Pd 14.170130 14.930450 19.899420</div><div class="">Pd 16.138350 14.920080 21.533320</div><div class="">Pd 18.056230 14.884320 23.208070</div><div class="">Pd 14.812290 19.063690 13.385100</div><div class="">Pd 16.379960 20.041440 11.613080</div><div class="">Pd 18.303760 20.017670 13.301860</div><div class="">Pd 16.728710 19.035300 15.082270</div><div class="">Pd 18.648070 19.012670 16.763720</div><div class="">Pd 15.156510 18.054700 16.859480</div><div class="">Pd 17.076040 18.034690 18.532810</div><div class="">Pd 13.234570 18.083640 15.155940</div><div class="">Pd 20.227600 19.993890 14.990690</div><div class="">Pd 22.151300 19.970120 16.679380</div><div class="">Pd 20.570710 18.988560 18.452590</div><div class="">Pd 18.987980 18.008990 20.217740</div><div class="">Pd 11.679690 17.105560 16.939740</div><div class="">Pd 13.591300 17.086050 18.604820</div><div class="">Pd 15.497560 17.050130 20.317280</div><div class="">Pd 17.401810 17.014340 22.027600</div><div class="">Pd 14.353250 13.784050 17.521250</div><div class="">Pd 12.421840 13.836590 15.841810</div><div class="">Pd 13.994670 14.793240 14.062880</div><div class="">Pd 15.935220 14.740470 15.750230</div><div class="">Pd 17.500910 15.694120 13.975160</div><div class="">Pd 17.872280 14.687800 17.434540</div><div class="">Pd 19.429680 15.639620 15.658700</div><div class="">Pd 16.284240 13.728290 19.210540</div><div class="">Pd 15.567540 15.749910 12.283910</div><div class="">Pd 17.140290 16.706510 10.505080</div><div class="">Pd 19.073920 16.650450 12.197390</div><div class="">Pd 20.999510 16.591890 13.891230</div><div class="">Pd 18.226670 13.682240 20.878200</div><div class="">Pd 19.776270 14.629820 19.109600</div><div class="">Pd 21.374640 15.586780 17.349740</div><div class="">Pd 22.970990 16.542650 15.591720</div><div class="">Pd 17.813280 14.564160 11.809350</div><div class="">Pd 16.272540 13.570020 13.595860</div><div class="">Pd 14.725500 12.579240 15.366950</div><div class="">Pd 18.215930 13.541560 15.273450</div><div class="">Pd 16.666980 12.552890 17.036500</div><div class="">Pd 19.760790 14.538960 13.480320</div><div class="">Pd 21.688380 14.503850 15.165370</div><div class="">Pd 20.145540 13.519610 16.919810</div><div class="">Pd 18.618160 12.524270 18.720940</div><div class="">Pd 12.824840 19.253220 17.422890</div><div class="">Pd 14.389300 20.188650 15.625310</div><div class="">Pd 15.937510 21.120970 13.823770</div><div class="">Pd 16.330060 20.205960 17.306090</div><div class="">Pd 17.870000 21.136320 15.503860</div><div class="">Pd 14.759580 19.267480 19.108760</div><div class="">Pd 16.705570 19.291080 20.772730</div><div class="">Pd 18.237800 20.217270 18.977850</div><div class="">Pd 19.818670 21.153740 17.191370</div><div class="">Pd 18.518490 12.413770 12.842670</div><div class="">Pd 16.923030 11.449920 14.609650</div><div class="">Pd 18.863830 11.377970 16.278280</div><div class="">Pd 20.420780 12.330080 14.518590</div><div class="">Pd 15.802800 22.375450 16.028650</div><div class="">Pd 14.249000 21.410550 17.831820</div><div class="">Pd 16.203800 21.434420 19.485420</div><div class="">Pd 17.719490 22.386670 17.690140</div><div class="">Pd 15.573820 23.543960 18.485200</div><div class="">Pd 19.033400 10.228370 14.054610</div></div><div class=""><br class=""></div>-- <br class=""><div dir="ltr" class="gmail_signature"><div dir="ltr" class="">Paolo Costa, Ph.D.<div class="">Postdoctoral Researcher</div><div class="">Department of Chemistry and Biomolecular Sciences</div><div class="">University of Ottawa</div><div class="">10 Marie Curie, Ottawa, ON K1N 6N5, Canada</div><div class="">Room number: DRO 326 (D'Iorio Hall)</div></div></div></div></div></div></div>
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