<div dir="auto">The Cl is an isolated atom as these calculation involve chlorine in the ground water which is mostly in the form of NaCl.<div dir="auto"><br></div><div dir="auto">But in the literature, they have used an isolated Cl atom.</div><div dir="auto"><br></div><div dir="auto">Is there a way to assign charge to atoms as the isolated atom should be in the form of Cl-?</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Fri, Aug 30, 2024, 22:51 Giovanni Cantele <<a href="mailto:giovanni.cantele@spin.cnr.it">giovanni.cantele@spin.cnr.it</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="auto">1) I would check the convergence of all calculations. In particular you use paw pseudos but ecutrhp = 4*ecutwfc. Values of 8 up to 12 times ecutwfc might be required</div><div dir="auto">2) Did you calculate the energy of Cl as that of the isolated atom or as half that of the isolated Cl2 molecule that should be how Cl is found in gas form? What about this energy in your reference papers? Indeed, Cl2 should result more stable thus giving to a larger formation energy in your formula</div><div dir="auto"><br></div><div dir="auto">Giovanni</div><div dir="auto"><br clear="all"><div dir="auto"><div dir="ltr" class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><span style="color:rgb(0,0,0)">-- <br><br>Giovanni Cantele, PhD<br>CNR-SPIN<br>c/o Dipartimento di Fisica<br>Universita' di Napoli "Federico II"<br>Complesso Universitario M. S. Angelo - Ed. <a href="https://www.google.com/maps/search/6+Via+Cintia,+I-80126,+Napoli,+Italy?entry=gmail&source=g">6</a><br><a href="https://www.google.com/maps/search/6+Via+Cintia,+I-80126,+Napoli,+Italy?entry=gmail&source=g">Via Cintia, I-80126, Napoli, Italy</a><br><a href="mailto:giovanni.cantele@spin.cnr.it" style="color:rgb(17,85,204)" target="_blank" rel="noreferrer">e-mail: giovanni.cantele@spin.cnr.it</a><br>Phone: +39 081 676910<br>Skype contact: giocan74<br><br>ResearcherID: <a href="http://www.researcherid.com/rid/A-1951-2009" style="color:rgb(17,85,204)" target="_blank" rel="noreferrer">http://www.researcherid.com/rid/A-1951-2009</a><br>Web page: </span><a href="https://sites.google.com/view/giovanni-cantele/home" style="color:rgb(17,85,204)" target="_blank" rel="noreferrer">https://sites.google.com/view/giovanni-cantele/home</a><br></div></div></div></div><div><br></div><div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">Il giorno ven 30 ago 2024 alle 17:55 Akhil g.nair via users <<a href="mailto:users@lists.quantum-espresso.org" target="_blank" rel="noreferrer">users@lists.quantum-espresso.org</a>> ha scritto:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-style:solid;padding-left:1ex;border-left-color:rgb(204,204,204)"><div><div style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif;font-size:13px"><div id="m_7033368865094734984m_392960063547891499ydp16730bb0yiv0794508315" style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif"><div style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif;font-size:13px"><div style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif"></div>
<div dir="ltr" style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif">Dear QE users,</div><div dir="ltr" style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif"><br clear="none"></div><div dir="ltr" style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif">Following is the input to the adsorption of Cl on Cr2O3, where a slab is created in the direction <001>:<br clear="none"></div><div dir="ltr" style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif"><br clear="none"></div><div dir="ltr" style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif">"</div><div dir="ltr" style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif"><div style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif"><div style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif">&CONTROL</div><div style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif"> calculation = "relax"</div><div style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif"> forc_conv_thr = 1.00000e-03</div><div style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif"> max_seconds = 8.64000e+05</div><div style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif"> nstep = 501</div><div style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif"> pseudo_dir = "."</div><div style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif">/</div><div style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif"><br clear="none"></div><div style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif">&SYSTEM</div><div style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif"> constrained_magnetization = "none"</div><div style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif"> degauss = 2.00000e-02</div><div style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif"> ecutrho = 360</div><div style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif"> ecutwfc = 90</div><div style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif"> ibrav = 0</div><div style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif"> nat = 121</div><div style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif"> nosym = .TRUE.</div><div style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif"> nspin = 1</div><div style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif"> ntyp = 3</div><div style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif"> occupations = "smearing"</div><div style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif"> smearing = "gaussian"</div><div style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif"><br></div><div style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif">/</div><div style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif"><br clear="none"></div><div style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif">&ELECTRONS</div><div style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif"> conv_thr = 1.00000e-06</div><div style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif"> diago_david_ndim = 4</div><div style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif"> diagonalization = "david"</div><div style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif"> electron_maxstep = 501</div><div style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif"> mixing_beta = 1.00000e-01</div><div style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif"> mixing_mode = "plain"</div><div style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif"> mixing_ndim = 8</div><div style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif"> startingpot = "atomic"</div><div style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif"> startingwfc = "atomic+random"</div><div style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif">/</div><div style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif"><br clear="none"></div><div style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif">&IONS</div><div style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif"> ion_dynamics = "bfgs"</div><div style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif">/</div><div style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif"><br clear="none"></div><div style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif">&CELL</div><div style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif"> cell_dofree = "all"</div><div style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif"> cell_dynamics = "bfgs"</div><div style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif"> press = 0.00000e+00</div><div style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif"> press_conv_thr = 5.00000e-01</div><div style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif">/</div><div style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif"><br clear="none"></div><div style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif">K_POINTS {automatic}</div><div style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif"> 3 3 3 0 0 0</div><div style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif"><br clear="none"></div><div style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif">CELL_PARAMETERS {angstrom}</div><div style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif"> 9.917520 0.000000 0.000000</div><div style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif"> -4.958760 8.588824 0.000000</div><div style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif"> 0.000000 0.000000 32.654000</div><div style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif"><br clear="none"></div><div style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif">ATOMIC_SPECIES</div><div style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif">Cr 51.99610 Cr.pbe-spn-kjpaw_psl.1.0.0.UPF</div><div style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif">O 15.99940 O.pbe-n-kjpaw_psl.1.0.0.UPF</div><div style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif">Cl 35.45270 Cl.pbe-n-kjpaw_psl.1.0.0.UPF</div><div style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif"><br clear="none"></div><div style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif">ATOMIC_POSITIONS {crystal}</div><div style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif">Cr 0.000000 0.000000 0.398385</div><div style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif">Cr 0.500000 0.000000 0.398385</div><div style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif">Cr 0.500000 0.500000 0.398385</div><div style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif">Cr 0.000000 0.500000 0.398385</div><div style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif">Cr 0.166667 0.333333 0.386590</div><div style="font-family:"Helvetica 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0.357795</div><div style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif">O 0.845700 0.500000 0.357795</div><div style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif">O 0.154300 0.654300 0.357795</div><div style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif">O 0.654300 0.654300 0.357795</div><div style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif">O 0.500000 0.845700 0.357795</div><div style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif">O 1.000000 0.845700 0.357795</div><div style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif">Cr 0.333333 0.166667 0.329000</div><div style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif">Cr 0.833334 0.166667 0.329000</div><div style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif">Cr 0.333333 0.666667 0.329000</div><div style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif">Cr 0.833334 0.666667 0.329000</div><div style="font-family:"Helvetica 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Neue",Helvetica,Arial,sans-serif">Cr 0.333333 0.166667 0.120843 0 0 0</div><div style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif">Cr 0.833334 0.166667 0.120843 0 0 0</div><div style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif">Cr 0.333333 0.666667 0.120843 0 0 0</div><div style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif">Cr 0.833334 0.666667 0.120843 0 0 0</div><div style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif">Cr 0.000000 0.000000 0.109048 0 0 0</div><div style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif">Cr 0.500000 0.000000 0.109048 0 0 0</div><div style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif">Cr 0.500000 0.500000 0.109048 0 0 0</div><div style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif">Cr 0.000000 0.500000 0.109048 0 0 0</div><div style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif">O 0.333333 0.012367 0.080253 0 0 0</div><div style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif">O 0.833334 0.012367 0.080253 0 0 0</div><div style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif">O 0.179033 0.166667 0.080253 0 0 0</div><div style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif">O 0.679034 0.166667 0.080253 0 0 0</div><div style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif">O 0.487633 0.320967 0.080253 0 0 0</div><div style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif">O 0.987634 0.320967 0.080253 0 0 0</div><div style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif">O 0.333333 0.512367 0.080253 0 0 0</div><div style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif">O 0.833334 0.512367 0.080253 0 0 0</div><div style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif">O 0.179033 0.666667 0.080253 0 0 0</div><div style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif">O 0.679034 0.666667 0.080253 0 0 0</div><div style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif">O 0.487633 0.820967 0.080253 0 0 0</div><div style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif">O 0.987634 0.820967 0.080253 0 0 0</div><div style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif">Cr 0.166667 0.333333 0.051458 0 0 0</div><div style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif">Cr 0.666667 0.333333 0.051458 0 0 0</div><div style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif">Cr 0.166667 0.833334 0.051458 0 0 0</div><div style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif">Cr 0.666667 0.833334 0.051458 0 0 0</div><div style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif">Cr 0.333333 0.166667 0.039662 0 0 0</div><div style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif">Cr 0.833334 0.166667 0.039662 0 0 0</div><div style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif">Cr 0.333333 0.666667 0.039662 0 0 0</div><div style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif">Cr 0.833334 0.666667 0.039662 0 0 0</div><div style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif">O 0.012367 0.179033 0.010868 0 0 0</div><div style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif">O 0.512367 0.179033 0.010868 0 0 0</div><div style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif">O 0.320967 0.333333 0.010868 0 0 0</div><div style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif">O 0.820967 0.333333 0.010868 0 0 0</div><div style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif">O 0.166667 0.487633 0.010868 0 0 0</div><div style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif">O 0.666667 0.487633 0.010868 0 0 0</div><div style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif">O 0.012367 0.679034 0.010868 0 0 0</div><div style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif">O 0.512367 0.679034 0.010868 0 0 0</div><div style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif">O 0.320967 0.833334 0.010868 0 0 0</div><div style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif">O 0.820967 0.833334 0.010868 0 0 0</div><div style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif">O 0.166667 0.987634 0.010868 0 0 0</div><div style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif">O 0.666667 0.987634 0.010868 0 0 0</div><div style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif">Cl 0.481508 0.500000 0.453947</div></div><br clear="none"></div><div dir="ltr" style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif">"</div><div dir="ltr" style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif"><br clear="none"></div><div dir="ltr" style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif"><b style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif">The last part of the output gives:</b><br clear="none"><br clear="none">"</div><div dir="ltr" style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif">.</div><div dir="ltr" style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif">.</div><div dir="ltr" style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif"><div style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif"><div style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif"> bfgs converged in 40 scf cycles and 39 bfgs steps</div><div style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif"> (criteria: energy < 1.0E-04 Ry, force < 1.0E-03 Ry/Bohr)</div><div style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif"><br clear="none"></div><div style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif"> End of BFGS Geometry Optimization</div><div style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif"><br clear="none"></div><div style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif"> Final energy = <b style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif"> -3808.8434290038</b> Ry</div><div style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif"><br clear="none"></div></div><div style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif">"</div><br clear="none"></div><div dir="ltr" style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif">The same input after removing Cl, i.e., only Cr2O3, yields a final energy of <b style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif">-3729.3140139559 Ry</b>.</div><div dir="ltr" style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif"><br clear="none"></div><div dir="ltr" style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif"><br clear="none"></div><div dir="ltr" style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif">The same input with only Cl yields a final energy<span style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif"><b style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif"> of -79.2218317877 Ry.</b></span></div><div dir="ltr" style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif"><span style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif"><b style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif"><br clear="none"></b></span></div><div dir="ltr" style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif"><br></div><div dir="ltr" style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif">For calculating the adsorption energy of Cl on Cr2O3, the following equation is used:<br clear="none"><br clear="none"></div><div dir="ltr" style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif"><span style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif"><b style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif">E(ads) = E(cr2o3+cl) − E <span style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif"><span style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif;color:rgb(0,0,0)">(cr2o3)</span></span> − E(cl)</b></span><br clear="none"></div><div dir="ltr" style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif"><span style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif"><b style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif"><br></b></span></div><div dir="ltr" style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif">This gives us the adsorption energy of Cl on Cr2O3 as <b style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif">-0.31 Ry (i.e., -<span style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif">4.22 eV)</span></b></div><div dir="ltr" style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif"><b style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif"><span style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif"><br></span></b></div><div dir="ltr" style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif"><br></div><div dir="ltr" style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif">However, if we look at the literature, this value normally lies in the <b style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif">positive region</b>, which is why Cr2O3 helps steel resist corrosion due to chlorine attack.</div><div dir="ltr" style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif"><br></div><div dir="ltr" style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif">In my calculation, this value is coming negative. If anyone can guide me in this regard, I will be really grateful.</div><div dir="ltr" style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif"><br></div><div dir="ltr" style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif">Regards</div><div dir="ltr" style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif"><br></div><div dir="ltr" style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif">Akhil Nair</div><div dir="ltr" style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif">Research scholar</div><div dir="ltr" style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif">HBNI, India.</div><div dir="ltr" style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif"><span style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif"><b style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif"><br clear="none"></b></span></div><div dir="ltr" style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif"><br clear="none"></div>
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On Friday 30 August, 2024 at 05:51:41 pm IST, Akhil g.nair <<a href="mailto:akhilg.nair@yahoo.in" style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif" target="_blank" rel="noreferrer">akhilg.nair@yahoo.in</a>> wrote:
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<div style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif"><div id="m_7033368865094734984m_392960063547891499yiv0794508315" style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif"><div style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif"><div style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif;font-size:13px"><div dir="ltr" style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif">Dear QE users,</div><div dir="ltr" style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif"><br clear="none"></div><div dir="ltr" style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif">I was trying to calculate the adsorption energy of Cl on Cr2O3 using the following methodology :<br clear="none">"<a shape="rect" href="https://mattermodeling.stackexchange.com/questions/9888/adsorption-calcs-using-quantum-espresso" rel="noreferrer noopener noreferrer" style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif" target="_blank">Adsorption calcs using Quantum ESPRESSO</a>"<br clear="none"></div><div style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif"><br clear="none"></div><div id="m_7033368865094734984m_392960063547891499yiv0794508315ydp8bea45ddenhancr_card_5550258368" style="max-width:400px;font-family:"YahooSans VF",YahooSans,"OpenSans VF",OpenSans,"Helvetica Neue","Segoe UI",Helvetica,Arial,sans-serif"><a shape="rect" href="https://mattermodeling.stackexchange.com/questions/9888/adsorption-calcs-using-quantum-espresso" style="font-family:"YahooSans VF",YahooSans,"OpenSans VF",OpenSans,"Helvetica Neue","Segoe UI",Helvetica,Arial,sans-serif;text-decoration:none!important;color:rgb(0,0,0)" rel="noreferrer noopener noreferrer" target="_blank"><table border="0" cellpadding="0" cellspacing="0" style="max-width:400px;font-family:"YahooSans VF",YahooSans,"OpenSans VF",OpenSans,"Helvetica Neue","Segoe UI",Helvetica,Arial,sans-serif"><tbody style="font-family:"YahooSans VF",YahooSans,"OpenSans VF",OpenSans,"Helvetica Neue","Segoe UI",Helvetica,Arial,sans-serif"><tr style="font-family:"YahooSans VF",YahooSans,"OpenSans VF",OpenSans,"Helvetica Neue","Segoe UI",Helvetica,Arial,sans-serif"><td colspan="1" rowspan="1" width="400" style="font-family:"YahooSans VF",YahooSans,"OpenSans VF",OpenSans,"Helvetica Neue","Segoe UI",Helvetica,Arial,sans-serif"><table border="0" cellpadding="0" cellspacing="0" width="100%" style="max-width:400px;border-width:1px;border-style:solid;border-radius:2px;font-family:"YahooSans VF",YahooSans,"OpenSans VF",OpenSans,"Helvetica Neue","Segoe UI",Helvetica,Arial,sans-serif;border-color:rgb(224,228,233)"><tbody style="font-family:"YahooSans VF",YahooSans,"OpenSans VF",OpenSans,"Helvetica Neue","Segoe UI",Helvetica,Arial,sans-serif"><tr style="font-family:"YahooSans VF",YahooSans,"OpenSans VF",OpenSans,"Helvetica Neue","Segoe UI",Helvetica,Arial,sans-serif"><td colspan="1" rowspan="1" valign="top" background="https://s.yimg.com/lo/api/res/1.2/YE7iyIOZ..fthgwnALPJ1Q--~A/Zmk9ZmlsbDt3PTQwMDtoPTIwMDthcHBpZD1pZXh0cmFjdA--/https://cdn.sstatic.net/Sites/mattermodeling/Img/apple-touch-icon@2.png?v=cc143db8c8c1.cf.jpg" bgcolor="#000000" height="175" style="background-repeat:no-repeat;background-size:cover;border-radius:2px 2px 0px 0px;min-height:175px;font-family:"YahooSans VF",YahooSans,"OpenSans VF",OpenSans,"Helvetica Neue","Segoe UI",Helvetica,Arial,sans-serif;background-color:rgb(0,0,0)"><table border="0" cellpadding="0" cellspacing="0" style="width:100%;font-family:"YahooSans VF",YahooSans,"OpenSans VF",OpenSans,"Helvetica Neue","Segoe UI",Helvetica,Arial,sans-serif"><tbody style="font-family:"YahooSans VF",YahooSans,"OpenSans VF",OpenSans,"Helvetica Neue","Segoe UI",Helvetica,Arial,sans-serif"><tr style="font-family:"YahooSans VF",YahooSans,"OpenSans VF",OpenSans,"Helvetica Neue","Segoe UI",Helvetica,Arial,sans-serif"><td colspan="1" rowspan="1" valign="top" background="https://s.yimg.com/cv/ae/nq/storm/assets/enhancrV21/1/enhancr_gradient-400x175.png" bgcolor="transparent" style="border-radius:2px 2px 0px 0px;min-height:175px;font-family:"YahooSans VF",YahooSans,"OpenSans VF",OpenSans,"Helvetica Neue","Segoe UI",Helvetica,Arial,sans-serif;background-color:transparent"><table border="0" height="175" style="width:100%;min-height:175px;font-family:"YahooSans VF",YahooSans,"OpenSans VF",OpenSans,"Helvetica Neue","Segoe UI",Helvetica,Arial,sans-serif"><tbody style="font-family:"YahooSans VF",YahooSans,"OpenSans VF",OpenSans,"Helvetica Neue","Segoe UI",Helvetica,Arial,sans-serif"><tr style="font-family:"YahooSans VF",YahooSans,"OpenSans VF",OpenSans,"Helvetica Neue","Segoe UI",Helvetica,Arial,sans-serif"><td colspan="1" rowspan="1" style="text-align:left;padding:15px 0px 0px 15px;vertical-align:top;font-family:"YahooSans VF",YahooSans,"OpenSans VF",OpenSans,"Helvetica Neue","Segoe UI",Helvetica,Arial,sans-serif"></td><td colspan="1" rowspan="1" style="text-align:right;padding:15px 15px 0px 0px;vertical-align:top;font-family:"YahooSans VF",YahooSans,"OpenSans VF",OpenSans,"Helvetica Neue","Segoe UI",Helvetica,Arial,sans-serif"><div style="font-family:"YahooSans VF",YahooSans,"OpenSans VF",OpenSans,"Helvetica Neue","Segoe UI",Helvetica,Arial,sans-serif"></div></td></tr></tbody></table></td></tr></tbody></table></td></tr><tr style="font-family:"YahooSans VF",YahooSans,"OpenSans VF",OpenSans,"Helvetica Neue","Segoe UI",Helvetica,Arial,sans-serif"><td colspan="1" rowspan="1" style="font-family:"YahooSans VF",YahooSans,"OpenSans VF",OpenSans,"Helvetica Neue","Segoe UI",Helvetica,Arial,sans-serif"><table align="center" border="0" cellpadding="0" cellspacing="0" style="background:repeat rgb(255,255,255);width:100%;max-width:400px;border-radius:0px 0px 2px 2px;border-top-width:1px;border-top-style:solid;font-family:"YahooSans VF",YahooSans,"OpenSans VF",OpenSans,"Helvetica Neue","Segoe UI",Helvetica,Arial,sans-serif;border-top-color:rgb(224,228,233)"><tbody style="font-family:"YahooSans VF",YahooSans,"OpenSans VF",OpenSans,"Helvetica Neue","Segoe UI",Helvetica,Arial,sans-serif"><tr style="font-family:"YahooSans VF",YahooSans,"OpenSans VF",OpenSans,"Helvetica Neue","Segoe UI",Helvetica,Arial,sans-serif"><td colspan="1" rowspan="1" style="padding:16px 0px 16px 12px;vertical-align:top;border-radius:0px 0px 0px 2px;font-family:"YahooSans VF",YahooSans,"OpenSans VF",OpenSans,"Helvetica Neue","Segoe UI",Helvetica,Arial,sans-serif;background-color:rgb(255,255,255)"></td><td colspan="1" rowspan="1" style="vertical-align:middle;padding:12px 24px 16px 12px;width:99%;font-family:"YahooSans VF",YahooSans,"OpenSans VF",OpenSans,"Helvetica Neue","Segoe UI",Helvetica,Arial,sans-serif;border-radius:0px 0px 2px"><h2 style="font-size:14px;line-height:19px;margin:0px 0px 6px;font-family:"YahooSans VF",YahooSans,"OpenSans VF",OpenSans,"Helvetica Neue","Segoe UI",Helvetica,Arial,sans-serif;max-width:314px;color:rgb(29,34,40)">Adsorption calcs using Quantum ESPRESSO</h2><p style="font-size:12px;line-height:16px;margin:0px;font-family:"YahooSans VF",YahooSans,"OpenSans VF",OpenSans,"Helvetica Neue","Segoe UI",Helvetica,Arial,sans-serif;color:rgb(151,158,168)">I already built a copper surface using BURAI and I used an SCF calculation to find the total energy of this surf...</p></td></tr></tbody></table></td></tr></tbody></table></td></tr></tbody></table></a><div style="width:100%;min-height:100%;font-family:"YahooSans VF",YahooSans,"OpenSans VF",OpenSans,"Helvetica Neue","Segoe UI",Helvetica,Arial,sans-serif"><div style="font-family:"YahooSans VF",YahooSans,"OpenSans VF",OpenSans,"Helvetica Neue","Segoe UI",Helvetica,Arial,sans-serif"><div style="font-family:"YahooSans VF",YahooSans,"OpenSans VF",OpenSans,"Helvetica Neue","Segoe UI",Helvetica,Arial,sans-serif"></div></div></div></div><div style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif"><br clear="none"></div><div style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif"><br clear="none"></div><div dir="ltr" style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif">However, the values always come out to be negative. As per the literature [<a shape="rect" href="https://doi.org/10.1016/j.actamat.2023.119477" rel="noreferrer noopener noreferrer" style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif" target="_blank">Redirecting</a>], Cl adsorption on Cr2O3 should have positive energy.</div><div style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif"><br clear="none"></div><div id="m_7033368865094734984m_392960063547891499yiv0794508315ydp888358b2enhancr_card_5807485004" style="max-width:400px;font-family:"YahooSans VF",YahooSans,"OpenSans VF",OpenSans,"Helvetica Neue","Segoe UI",Helvetica,Arial,sans-serif"><a shape="rect" href="https://doi.org/10.1016/j.actamat.2023.119477" style="font-family:"YahooSans VF",YahooSans,"OpenSans VF",OpenSans,"Helvetica Neue","Segoe UI",Helvetica,Arial,sans-serif;text-decoration:none!important;color:rgb(0,0,0)" rel="noreferrer noopener noreferrer" target="_blank"><table border="0" cellpadding="0" cellspacing="0" style="max-width:400px;font-family:"YahooSans VF",YahooSans,"OpenSans VF",OpenSans,"Helvetica Neue","Segoe UI",Helvetica,Arial,sans-serif"><tbody style="font-family:"YahooSans VF",YahooSans,"OpenSans VF",OpenSans,"Helvetica Neue","Segoe UI",Helvetica,Arial,sans-serif"><tr style="font-family:"YahooSans VF",YahooSans,"OpenSans VF",OpenSans,"Helvetica Neue","Segoe UI",Helvetica,Arial,sans-serif"><td colspan="1" rowspan="1" width="400" style="font-family:"YahooSans VF",YahooSans,"OpenSans VF",OpenSans,"Helvetica Neue","Segoe UI",Helvetica,Arial,sans-serif"><table border="0" cellpadding="0" cellspacing="0" width="100%" style="max-width:400px;border-width:1px;border-style:solid;border-radius:2px;font-family:"YahooSans VF",YahooSans,"OpenSans VF",OpenSans,"Helvetica Neue","Segoe UI",Helvetica,Arial,sans-serif;border-color:rgb(224,228,233)"><tbody style="font-family:"YahooSans VF",YahooSans,"OpenSans VF",OpenSans,"Helvetica Neue","Segoe UI",Helvetica,Arial,sans-serif"><tr style="font-family:"YahooSans VF",YahooSans,"OpenSans VF",OpenSans,"Helvetica Neue","Segoe UI",Helvetica,Arial,sans-serif"><td colspan="1" rowspan="1" style="font-family:"YahooSans VF",YahooSans,"OpenSans VF",OpenSans,"Helvetica Neue","Segoe UI",Helvetica,Arial,sans-serif"><table border="0" cellpadding="0" cellspacing="0" style="background:repeat rgb(255,255,255);width:100%;max-width:400px;border-radius:0px 0px 2px 2px;border-top-width:1px;border-top-style:solid;font-family:"YahooSans VF",YahooSans,"OpenSans VF",OpenSans,"Helvetica Neue","Segoe UI",Helvetica,Arial,sans-serif;border-top-color:rgb(224,228,233)"><tbody style="font-family:"YahooSans VF",YahooSans,"OpenSans VF",OpenSans,"Helvetica Neue","Segoe UI",Helvetica,Arial,sans-serif"><tr style="font-family:"YahooSans VF",YahooSans,"OpenSans VF",OpenSans,"Helvetica Neue","Segoe UI",Helvetica,Arial,sans-serif"><td colspan="1" rowspan="1" style="padding:16px 0px 16px 12px;vertical-align:top;border-radius:0px 0px 0px 2px;font-family:"YahooSans VF",YahooSans,"OpenSans VF",OpenSans,"Helvetica Neue","Segoe UI",Helvetica,Arial,sans-serif;background-color:rgb(255,255,255)"></td><td colspan="1" rowspan="1" style="vertical-align:middle;padding:12px 24px 16px 12px;width:99%;font-family:"YahooSans VF",YahooSans,"OpenSans VF",OpenSans,"Helvetica Neue","Segoe UI",Helvetica,Arial,sans-serif;border-radius:0px 0px 2px"><h2 style="font-size:14px;line-height:19px;margin:0px 0px 6px;font-family:"YahooSans VF",YahooSans,"OpenSans VF",OpenSans,"Helvetica Neue","Segoe UI",Helvetica,Arial,sans-serif;max-width:314px;color:rgb(29,34,40)">Redirecting</h2><p style="font-size:12px;line-height:16px;margin:0px;font-family:"YahooSans VF",YahooSans,"OpenSans VF",OpenSans,"Helvetica Neue","Segoe UI",Helvetica,Arial,sans-serif;color:rgb(151,158,168)"></p></td></tr></tbody></table></td></tr></tbody></table></td></tr></tbody></table></a></div><div style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif"><br clear="none"></div><div style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif"><br clear="none"></div><div dir="ltr" style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif">Currently, I am taking the 'Final Energy' at the end of the output file from the QE calculation after the 'relax' calculation.</div><div dir="ltr" style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif"><br clear="none"></div><div dir="ltr" style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif">Please let me know if I should consider any other values or if the calculation methodology needs to be changed.</div><div dir="ltr" style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif"><br clear="none"></div><div dir="ltr" style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif"><br clear="none"></div><div dir="ltr" style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif">Regards</div><div dir="ltr" style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif"><br clear="none"></div><div dir="ltr" style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif">Akhil Nair</div><div dir="ltr" style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif">Research scholar</div><div dir="ltr" style="font-family:"Helvetica Neue",Helvetica,Arial,sans-serif">HBNI, India</div></div></div></div></div>
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