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<div><div><span style="font-family: Helvetica Neue, Helvetica, Arial, sans-serif;">The Cl is an isolated atom as these calculation involve chlorine in the ground water which is mostly in the form of NaCl.</span><div style="font-family: Helvetica Neue, Helvetica, Arial, sans-serif;"><br clear="none"></div><div style="font-family: Helvetica Neue, Helvetica, Arial, sans-serif;">But in the literature, they have used an isolated Cl atom.</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;">Is there a way to assign charge to atoms as the isolated atom should be in the form of Cl-?</div></div><br></div><div><br></div>
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On Friday 30 August, 2024 at 10:51:28 pm IST, Giovanni Cantele <giovanni.cantele@spin.cnr.it> wrote:
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<div><div id="yiv8405899142"><div><div>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>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><br clear="none"></div><div>Giovanni</div><div><br clear="all"><div><div dir="ltr" class="yiv8405899142gmail_signature"><div dir="ltr"><span style="color:rgb(0,0,0);">-- <br clear="none"><br clear="none">Giovanni Cantele, PhD<br clear="none">CNR-SPIN<br clear="none">c/o Dipartimento di Fisica<br clear="none">Universita' di Napoli "Federico II"<br clear="none">Complesso Universitario M. S. Angelo - Ed. 6<br clear="none">Via Cintia, I-80126, Napoli, Italy<br clear="none"><a shape="rect" ymailto="mailto:giovanni.cantele@spin.cnr.it" href="mailto:giovanni.cantele@spin.cnr.it" style="color:rgb(17,85,204);" target="_blank" rel="noreferrer noopener">e-mail: giovanni.cantele@spin.cnr.it</a><br clear="none">Phone: +39 081 676910<br clear="none">Skype contact: giocan74<br clear="none"><br clear="none">ResearcherID: <a shape="rect" href="http://www.researcherid.com/rid/A-1951-2009" style="color:rgb(17,85,204);" target="_blank" rel="noreferrer noopener">http://www.researcherid.com/rid/A-1951-2009</a><br clear="none">Web page: </span><a shape="rect" href="https://sites.google.com/view/giovanni-cantele/home" style="color:rgb(17,85,204);" target="_blank" rel="noreferrer noopener">https://sites.google.com/view/giovanni-cantele/home</a><br clear="none"></div></div></div></div><div><br clear="none"></div><div><br clear="none"><div class="yiv8405899142gmail_quote"><div dir="ltr" class="yiv8405899142gmail_attr">Il giorno ven 30 ago 2024 alle 17:55 Akhil g.nair via users <<a shape="rect" ymailto="mailto:users@lists.quantum-espresso.org" href="mailto:users@lists.quantum-espresso.org" target="_blank" rel="noreferrer noopener">users@lists.quantum-espresso.org</a>> ha scritto:<br clear="none"></div><blockquote 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);" class="yiv8405899142gmail_quote"><div id="yiv8405899142yqt39469" class="yiv8405899142yqt7719466090"><div><div style="font-family:Helvetica, Arial, sans-serif;font-size:13px;"><div id="yiv8405899142m_392960063547891499ydp16730bb0yiv0794508315" style="font-family:Helvetica, Arial, sans-serif;"><div style="font-family:Helvetica, Arial, sans-serif;font-size:13px;"><div style="font-family:Helvetica, Arial, sans-serif;"></div>
<div dir="ltr" style="font-family:Helvetica, Arial, sans-serif;">Dear QE users,</div><div dir="ltr" style="font-family:Helvetica, Arial, sans-serif;"><br clear="none"></div><div dir="ltr" style="font-family: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, Arial, sans-serif;"><br clear="none"></div><div dir="ltr" style="font-family:Helvetica, Arial, sans-serif;">"</div><div dir="ltr" style="font-family:Helvetica, Arial, sans-serif;"><div style="font-family:Helvetica, Arial, sans-serif;"><div style="font-family:Helvetica, Arial, sans-serif;">&CONTROL</div><div style="font-family:Helvetica, Arial, sans-serif;"> calculation = "relax"</div><div style="font-family:Helvetica, Arial, sans-serif;"> forc_conv_thr = 1.00000e-03</div><div style="font-family:Helvetica, Arial, sans-serif;"> max_seconds = 8.64000e+05</div><div style="font-family:Helvetica, Arial, sans-serif;"> nstep = 501</div><div style="font-family:Helvetica, Arial, sans-serif;"> pseudo_dir = "."</div><div style="font-family:Helvetica, Arial, sans-serif;">/</div><div style="font-family:Helvetica, Arial, sans-serif;"><br clear="none"></div><div style="font-family:Helvetica, Arial, sans-serif;">&SYSTEM</div><div style="font-family:Helvetica, Arial, sans-serif;"> constrained_magnetization = "none"</div><div style="font-family:Helvetica, Arial, sans-serif;"> degauss = 2.00000e-02</div><div style="font-family:Helvetica, Arial, sans-serif;"> ecutrho = 360</div><div style="font-family:Helvetica, Arial, sans-serif;"> ecutwfc = 90</div><div style="font-family:Helvetica, Arial, sans-serif;"> ibrav = 0</div><div style="font-family:Helvetica, Arial, sans-serif;"> nat = 121</div><div style="font-family:Helvetica, Arial, sans-serif;"> nosym = .TRUE.</div><div style="font-family:Helvetica, Arial, sans-serif;"> nspin = 1</div><div style="font-family:Helvetica, Arial, sans-serif;"> ntyp = 3</div><div style="font-family:Helvetica, Arial, sans-serif;"> occupations = "smearing"</div><div style="font-family:Helvetica, Arial, sans-serif;"> smearing = "gaussian"</div><div style="font-family:Helvetica, Arial, sans-serif;"><br clear="none"></div><div style="font-family:Helvetica, Arial, sans-serif;">/</div><div style="font-family:Helvetica, Arial, sans-serif;"><br clear="none"></div><div style="font-family:Helvetica, Arial, sans-serif;">&ELECTRONS</div><div style="font-family:Helvetica, Arial, sans-serif;"> conv_thr = 1.00000e-06</div><div style="font-family:Helvetica, Arial, sans-serif;"> diago_david_ndim = 4</div><div style="font-family:Helvetica, Arial, sans-serif;"> diagonalization = "david"</div><div style="font-family:Helvetica, Arial, sans-serif;"> electron_maxstep = 501</div><div style="font-family:Helvetica, Arial, sans-serif;"> mixing_beta = 1.00000e-01</div><div style="font-family:Helvetica, Arial, sans-serif;"> mixing_mode = "plain"</div><div style="font-family:Helvetica, Arial, sans-serif;"> mixing_ndim = 8</div><div style="font-family:Helvetica, Arial, sans-serif;"> startingpot = "atomic"</div><div style="font-family:Helvetica, Arial, sans-serif;"> startingwfc = "atomic+random"</div><div style="font-family:Helvetica, Arial, sans-serif;">/</div><div style="font-family:Helvetica, Arial, sans-serif;"><br clear="none"></div><div style="font-family:Helvetica, Arial, sans-serif;">&IONS</div><div style="font-family:Helvetica, Arial, sans-serif;"> ion_dynamics = "bfgs"</div><div style="font-family:Helvetica, Arial, sans-serif;">/</div><div style="font-family:Helvetica, Arial, sans-serif;"><br clear="none"></div><div style="font-family:Helvetica, Arial, sans-serif;">&CELL</div><div style="font-family:Helvetica, Arial, sans-serif;"> cell_dofree = "all"</div><div style="font-family:Helvetica, Arial, sans-serif;"> cell_dynamics = "bfgs"</div><div style="font-family:Helvetica, Arial, sans-serif;"> press = 0.00000e+00</div><div style="font-family:Helvetica, Arial, sans-serif;"> press_conv_thr = 5.00000e-01</div><div style="font-family:Helvetica, Arial, sans-serif;">/</div><div style="font-family:Helvetica, Arial, sans-serif;"><br clear="none"></div><div style="font-family:Helvetica, Arial, sans-serif;">K_POINTS {automatic}</div><div style="font-family:Helvetica, Arial, sans-serif;"> 3 3 3 0 0 0</div><div style="font-family:Helvetica, Arial, sans-serif;"><br clear="none"></div><div style="font-family:Helvetica, Arial, sans-serif;">CELL_PARAMETERS {angstrom}</div><div style="font-family:Helvetica, Arial, sans-serif;"> 9.917520 0.000000 0.000000</div><div style="font-family:Helvetica, Arial, sans-serif;"> -4.958760 8.588824 0.000000</div><div style="font-family:Helvetica, Arial, sans-serif;"> 0.000000 0.000000 32.654000</div><div style="font-family:Helvetica, Arial, sans-serif;"><br clear="none"></div><div style="font-family:Helvetica, Arial, sans-serif;">ATOMIC_SPECIES</div><div style="font-family:Helvetica, Arial, sans-serif;">Cr 51.99610 Cr.pbe-spn-kjpaw_psl.1.0.0.UPF</div><div style="font-family:Helvetica, Arial, sans-serif;">O 15.99940 O.pbe-n-kjpaw_psl.1.0.0.UPF</div><div style="font-family:Helvetica, Arial, sans-serif;">Cl 35.45270 Cl.pbe-n-kjpaw_psl.1.0.0.UPF</div><div style="font-family:Helvetica, Arial, sans-serif;"><br clear="none"></div><div style="font-family:Helvetica, Arial, sans-serif;">ATOMIC_POSITIONS {crystal}</div><div style="font-family:Helvetica, Arial, sans-serif;">Cr 0.000000 0.000000 0.398385</div><div style="font-family:Helvetica, Arial, sans-serif;">Cr 0.500000 0.000000 0.398385</div><div style="font-family:Helvetica, Arial, sans-serif;">Cr 0.500000 0.500000 0.398385</div><div style="font-family:Helvetica, Arial, sans-serif;">Cr 0.000000 0.500000 0.398385</div><div style="font-family:Helvetica, Arial, sans-serif;">Cr 0.166667 0.333333 0.386590</div><div style="font-family:Helvetica, Arial, sans-serif;">Cr 0.666667 0.333333 0.386590</div><div style="font-family:Helvetica, Arial, sans-serif;">Cr 0.166667 0.833334 0.386590</div><div style="font-family:Helvetica, Arial, sans-serif;">Cr 0.666667 0.833334 0.386590</div><div style="font-family:Helvetica, Arial, sans-serif;">O 0.345700 0.000000 0.357795</div><div style="font-family:Helvetica, Arial, sans-serif;">O 0.845700 0.000000 0.357795</div><div style="font-family:Helvetica, Arial, sans-serif;">O 0.154300 0.154300 0.357795</div><div style="font-family:Helvetica, Arial, sans-serif;">O 0.654300 0.154300 0.357795</div><div style="font-family:Helvetica, Arial, sans-serif;">O 0.500000 0.345700 0.357795</div><div style="font-family:Helvetica, Arial, sans-serif;">O 0.000000 0.345700 0.357795</div><div style="font-family:Helvetica, Arial, sans-serif;">O 0.345700 0.500000 0.357795</div><div style="font-family:Helvetica, Arial, sans-serif;">O 0.845700 0.500000 0.357795</div><div style="font-family:Helvetica, Arial, sans-serif;">O 0.154300 0.654300 0.357795</div><div style="font-family:Helvetica, Arial, sans-serif;">O 0.654300 0.654300 0.357795</div><div style="font-family:Helvetica, Arial, sans-serif;">O 0.500000 0.845700 0.357795</div><div style="font-family:Helvetica, Arial, sans-serif;">O 1.000000 0.845700 0.357795</div><div style="font-family:Helvetica, Arial, sans-serif;">Cr 0.333333 0.166667 0.329000</div><div style="font-family:Helvetica, Arial, sans-serif;">Cr 0.833334 0.166667 0.329000</div><div style="font-family:Helvetica, Arial, sans-serif;">Cr 0.333333 0.666667 0.329000</div><div style="font-family:Helvetica, Arial, sans-serif;">Cr 0.833334 0.666667 0.329000</div><div style="font-family:Helvetica, Arial, sans-serif;">Cr 0.000000 0.000000 0.317204</div><div style="font-family:Helvetica, Arial, sans-serif;">Cr 0.500000 0.000000 0.317204</div><div style="font-family:Helvetica, Arial, sans-serif;">Cr 0.500000 0.500000 0.317204</div><div style="font-family:Helvetica, Arial, sans-serif;">Cr 0.000000 0.500000 0.317204</div><div style="font-family:Helvetica, Arial, sans-serif;">O 0.179033 0.012367 0.288409</div><div style="font-family:Helvetica, Arial, sans-serif;">O 0.679034 0.012367 0.288409</div><div style="font-family:Helvetica, Arial, sans-serif;">O 0.487633 0.166667 0.288409</div><div style="font-family:Helvetica, Arial, sans-serif;">O 0.987634 0.166667 0.288409</div><div style="font-family:Helvetica, Arial, sans-serif;">O 0.333333 0.320967 0.288409</div><div style="font-family:Helvetica, Arial, sans-serif;">O 0.833334 0.320967 0.288409</div><div style="font-family:Helvetica, Arial, sans-serif;">O 0.179033 0.512367 0.288409</div><div style="font-family:Helvetica, Arial, sans-serif;">O 0.679034 0.512367 0.288409</div><div style="font-family:Helvetica, Arial, sans-serif;">O 0.487633 0.666667 0.288409</div><div style="font-family:Helvetica, Arial, sans-serif;">O 0.987634 0.666667 0.288409</div><div style="font-family:Helvetica, Arial, sans-serif;">O 0.333333 0.820967 0.288409</div><div style="font-family:Helvetica, Arial, sans-serif;">O 0.833334 0.820967 0.288409</div><div style="font-family:Helvetica, Arial, sans-serif;">Cr 0.166667 0.333333 0.259614</div><div style="font-family:Helvetica, Arial, sans-serif;">Cr 0.666667 0.333333 0.259614</div><div style="font-family:Helvetica, Arial, sans-serif;">Cr 0.166667 0.833334 0.259614</div><div style="font-family:Helvetica, Arial, sans-serif;">Cr 0.666667 0.833334 0.259614</div><div style="font-family:Helvetica, Arial, sans-serif;">Cr 0.333333 0.166667 0.247819</div><div style="font-family:Helvetica, Arial, sans-serif;">Cr 0.833334 0.166667 0.247819</div><div style="font-family:Helvetica, Arial, sans-serif;">Cr 0.333333 0.666667 0.247819</div><div style="font-family:Helvetica, Arial, sans-serif;">Cr 0.833334 0.666667 0.247819</div><div style="font-family:Helvetica, Arial, sans-serif;">O 0.166667 0.179033 0.219024</div><div style="font-family:Helvetica, Arial, sans-serif;">O 0.666667 0.179033 0.219024</div><div style="font-family:Helvetica, Arial, sans-serif;">O 0.012367 0.333333 0.219024</div><div style="font-family:Helvetica, Arial, sans-serif;">O 0.512367 0.333333 0.219024</div><div style="font-family:Helvetica, Arial, sans-serif;">O 0.320967 0.487633 0.219024</div><div style="font-family:Helvetica, Arial, sans-serif;">O 0.820967 0.487633 0.219024</div><div style="font-family:Helvetica, Arial, sans-serif;">O 0.166667 0.679034 0.219024</div><div style="font-family:Helvetica, Arial, sans-serif;">O 0.666667 0.679034 0.219024</div><div style="font-family:Helvetica, Arial, sans-serif;">O 0.012367 0.833334 0.219024</div><div style="font-family:Helvetica, Arial, sans-serif;">O 0.512367 0.833334 0.219024</div><div style="font-family:Helvetica, Arial, sans-serif;">O 0.320967 0.987634 0.219024</div><div style="font-family:Helvetica, Arial, sans-serif;">O 0.820967 0.987634 0.219024</div><div style="font-family:Helvetica, Arial, sans-serif;">Cr 0.000000 0.000000 0.190229 0 0 0</div><div style="font-family:Helvetica, Arial, sans-serif;">Cr 0.500000 0.000000 0.190229 0 0 0</div><div style="font-family:Helvetica, Arial, sans-serif;">Cr 0.500000 0.500000 0.190229 0 0 0</div><div style="font-family:Helvetica, Arial, sans-serif;">Cr 0.000000 0.500000 0.190229 0 0 0</div><div style="font-family:Helvetica, Arial, sans-serif;">Cr 0.166667 0.333333 0.178433 0 0 0</div><div style="font-family:Helvetica, Arial, sans-serif;">Cr 0.666667 0.333333 0.178433 0 0 0</div><div style="font-family:Helvetica, Arial, sans-serif;">Cr 0.166667 0.833334 0.178433 0 0 0</div><div style="font-family:Helvetica, Arial, sans-serif;">Cr 0.666667 0.833334 0.178433 0 0 0</div><div style="font-family:Helvetica, Arial, sans-serif;">O 0.154300 0.000000 0.149638 0 0 0</div><div style="font-family:Helvetica, Arial, sans-serif;">O 0.654300 0.000000 0.149638 0 0 0</div><div style="font-family:Helvetica, Arial, sans-serif;">O 0.000000 0.154300 0.149638 0 0 0</div><div style="font-family:Helvetica, Arial, sans-serif;">O 0.500000 0.154300 0.149638 0 0 0</div><div style="font-family:Helvetica, Arial, sans-serif;">O 0.345700 0.345700 0.149638 0 0 0</div><div style="font-family:Helvetica, Arial, sans-serif;">O 0.845700 0.345700 0.149638 0 0 0</div><div style="font-family:Helvetica, Arial, sans-serif;">O 0.154300 0.500000 0.149638 0 0 0</div><div style="font-family:Helvetica, Arial, sans-serif;">O 0.654300 0.500000 0.149638 0 0 0</div><div style="font-family:Helvetica, Arial, sans-serif;">O 0.000000 0.654300 0.149638 0 0 0</div><div style="font-family:Helvetica, Arial, sans-serif;">O 0.500000 0.654300 0.149638 0 0 0</div><div style="font-family:Helvetica, Arial, sans-serif;">O 0.345700 0.845700 0.149638 0 0 0</div><div style="font-family:Helvetica, Arial, sans-serif;">O 0.845700 0.845700 0.149638 0 0 0</div><div style="font-family:Helvetica, Arial, sans-serif;">Cr 0.333333 0.166667 0.120843 0 0 0</div><div style="font-family:Helvetica, Arial, sans-serif;">Cr 0.833334 0.166667 0.120843 0 0 0</div><div style="font-family:Helvetica, Arial, sans-serif;">Cr 0.333333 0.666667 0.120843 0 0 0</div><div style="font-family:Helvetica, Arial, sans-serif;">Cr 0.833334 0.666667 0.120843 0 0 0</div><div style="font-family:Helvetica, Arial, sans-serif;">Cr 0.000000 0.000000 0.109048 0 0 0</div><div style="font-family:Helvetica, Arial, sans-serif;">Cr 0.500000 0.000000 0.109048 0 0 0</div><div style="font-family:Helvetica, Arial, sans-serif;">Cr 0.500000 0.500000 0.109048 0 0 0</div><div style="font-family:Helvetica, Arial, sans-serif;">Cr 0.000000 0.500000 0.109048 0 0 0</div><div style="font-family:Helvetica, Arial, sans-serif;">O 0.333333 0.012367 0.080253 0 0 0</div><div style="font-family:Helvetica, Arial, sans-serif;">O 0.833334 0.012367 0.080253 0 0 0</div><div style="font-family:Helvetica, Arial, sans-serif;">O 0.179033 0.166667 0.080253 0 0 0</div><div style="font-family:Helvetica, Arial, sans-serif;">O 0.679034 0.166667 0.080253 0 0 0</div><div style="font-family:Helvetica, Arial, sans-serif;">O 0.487633 0.320967 0.080253 0 0 0</div><div style="font-family:Helvetica, Arial, sans-serif;">O 0.987634 0.320967 0.080253 0 0 0</div><div style="font-family:Helvetica, Arial, sans-serif;">O 0.333333 0.512367 0.080253 0 0 0</div><div style="font-family:Helvetica, Arial, sans-serif;">O 0.833334 0.512367 0.080253 0 0 0</div><div style="font-family:Helvetica, Arial, sans-serif;">O 0.179033 0.666667 0.080253 0 0 0</div><div style="font-family:Helvetica, Arial, sans-serif;">O 0.679034 0.666667 0.080253 0 0 0</div><div style="font-family:Helvetica, Arial, sans-serif;">O 0.487633 0.820967 0.080253 0 0 0</div><div style="font-family:Helvetica, Arial, sans-serif;">O 0.987634 0.820967 0.080253 0 0 0</div><div style="font-family:Helvetica, Arial, sans-serif;">Cr 0.166667 0.333333 0.051458 0 0 0</div><div style="font-family:Helvetica, Arial, sans-serif;">Cr 0.666667 0.333333 0.051458 0 0 0</div><div style="font-family:Helvetica, Arial, sans-serif;">Cr 0.166667 0.833334 0.051458 0 0 0</div><div style="font-family:Helvetica, Arial, sans-serif;">Cr 0.666667 0.833334 0.051458 0 0 0</div><div style="font-family:Helvetica, Arial, sans-serif;">Cr 0.333333 0.166667 0.039662 0 0 0</div><div style="font-family:Helvetica, Arial, sans-serif;">Cr 0.833334 0.166667 0.039662 0 0 0</div><div style="font-family:Helvetica, Arial, sans-serif;">Cr 0.333333 0.666667 0.039662 0 0 0</div><div style="font-family:Helvetica, Arial, sans-serif;">Cr 0.833334 0.666667 0.039662 0 0 0</div><div style="font-family:Helvetica, Arial, sans-serif;">O 0.012367 0.179033 0.010868 0 0 0</div><div style="font-family:Helvetica, Arial, sans-serif;">O 0.512367 0.179033 0.010868 0 0 0</div><div style="font-family:Helvetica, Arial, sans-serif;">O 0.320967 0.333333 0.010868 0 0 0</div><div style="font-family:Helvetica, Arial, sans-serif;">O 0.820967 0.333333 0.010868 0 0 0</div><div style="font-family:Helvetica, Arial, sans-serif;">O 0.166667 0.487633 0.010868 0 0 0</div><div style="font-family:Helvetica, Arial, sans-serif;">O 0.666667 0.487633 0.010868 0 0 0</div><div style="font-family:Helvetica, Arial, sans-serif;">O 0.012367 0.679034 0.010868 0 0 0</div><div style="font-family:Helvetica, Arial, sans-serif;">O 0.512367 0.679034 0.010868 0 0 0</div><div style="font-family:Helvetica, Arial, sans-serif;">O 0.320967 0.833334 0.010868 0 0 0</div><div style="font-family:Helvetica, Arial, sans-serif;">O 0.820967 0.833334 0.010868 0 0 0</div><div style="font-family:Helvetica, Arial, sans-serif;">O 0.166667 0.987634 0.010868 0 0 0</div><div style="font-family:Helvetica, Arial, sans-serif;">O 0.666667 0.987634 0.010868 0 0 0</div><div style="font-family:Helvetica, Arial, sans-serif;">Cl 0.481508 0.500000 0.453947</div></div><br clear="none"></div><div dir="ltr" style="font-family:Helvetica, Arial, sans-serif;">"</div><div dir="ltr" style="font-family:Helvetica, Arial, sans-serif;"><br clear="none"></div><div dir="ltr" style="font-family:Helvetica, Arial, sans-serif;"><b style="font-family: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, Arial, sans-serif;">.</div><div dir="ltr" style="font-family:Helvetica, Arial, sans-serif;">.</div><div dir="ltr" style="font-family:Helvetica, Arial, sans-serif;"><div style="font-family:Helvetica, Arial, sans-serif;"><div style="font-family:Helvetica, Arial, sans-serif;"> bfgs converged in 40 scf cycles and 39 bfgs steps</div><div style="font-family:Helvetica, Arial, sans-serif;"> (criteria: energy < 1.0E-04 Ry, force < 1.0E-03 Ry/Bohr)</div><div style="font-family:Helvetica, Arial, sans-serif;"><br clear="none"></div><div style="font-family:Helvetica, Arial, sans-serif;"> End of BFGS Geometry Optimization</div><div style="font-family:Helvetica, Arial, sans-serif;"><br clear="none"></div><div style="font-family:Helvetica, Arial, sans-serif;"> Final energy = <b style="font-family:Helvetica, Arial, sans-serif;"> -3808.8434290038</b> Ry</div><div style="font-family:Helvetica, Arial, sans-serif;"><br clear="none"></div></div><div style="font-family:Helvetica, Arial, sans-serif;">"</div><br clear="none"></div><div dir="ltr" style="font-family:Helvetica, Arial, sans-serif;">The same input after removing Cl, i.e., only Cr2O3, yields a final energy of <b style="font-family:Helvetica, Arial, sans-serif;">-3729.3140139559 Ry</b>.</div><div dir="ltr" style="font-family:Helvetica, Arial, sans-serif;"><br clear="none"></div><div dir="ltr" style="font-family:Helvetica, Arial, sans-serif;"><br clear="none"></div><div dir="ltr" style="font-family:Helvetica, Arial, sans-serif;">The same input with only Cl yields a final energy<span style="font-family:Helvetica, Arial, sans-serif;"><b style="font-family:Helvetica, Arial, sans-serif;"> of -79.2218317877 Ry.</b></span></div><div dir="ltr" style="font-family:Helvetica, Arial, sans-serif;"><span style="font-family:Helvetica, Arial, sans-serif;"><b style="font-family:Helvetica, Arial, sans-serif;"><br clear="none"></b></span></div><div dir="ltr" style="font-family:Helvetica, Arial, sans-serif;"><br clear="none"></div><div dir="ltr" style="font-family: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, Arial, sans-serif;"><span style="font-family:Helvetica, Arial, sans-serif;"><b style="font-family:Helvetica, Arial, sans-serif;">E(ads) = E(cr2o3+cl) − E <span style="font-family:Helvetica, Arial, sans-serif;"><span style="font-family: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, Arial, sans-serif;"><span style="font-family:Helvetica, Arial, sans-serif;"><b style="font-family:Helvetica, Arial, sans-serif;"><br clear="none"></b></span></div><div dir="ltr" style="font-family:Helvetica, Arial, sans-serif;">This gives us the adsorption energy of Cl on Cr2O3 as <b style="font-family:Helvetica, Arial, sans-serif;">-0.31 Ry (i.e., -<span style="font-family:Helvetica, Arial, sans-serif;">4.22 eV)</span></b></div><div dir="ltr" style="font-family:Helvetica, Arial, sans-serif;"><b style="font-family:Helvetica, Arial, sans-serif;"><span style="font-family:Helvetica, Arial, sans-serif;"><br clear="none"></span></b></div><div dir="ltr" style="font-family:Helvetica, Arial, sans-serif;"><br clear="none"></div><div dir="ltr" style="font-family:Helvetica, Arial, sans-serif;">However, if we look at the literature, this value normally lies in the <b style="font-family: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, Arial, sans-serif;"><br clear="none"></div><div dir="ltr" style="font-family: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, Arial, sans-serif;"><br clear="none"></div><div dir="ltr" style="font-family:Helvetica, Arial, sans-serif;">Regards</div><div dir="ltr" style="font-family:Helvetica, Arial, sans-serif;"><br clear="none"></div><div dir="ltr" style="font-family:Helvetica, Arial, sans-serif;">Akhil Nair</div><div dir="ltr" style="font-family:Helvetica, Arial, sans-serif;">Research scholar</div><div dir="ltr" style="font-family:Helvetica, Arial, sans-serif;">HBNI, India.</div><div dir="ltr" style="font-family:Helvetica, Arial, sans-serif;"><span style="font-family:Helvetica, Arial, sans-serif;"><b style="font-family:Helvetica, Arial, sans-serif;"><br clear="none"></b></span></div><div dir="ltr" style="font-family: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 shape="rect" ymailto="mailto:akhilg.nair@yahoo.in" href="mailto:akhilg.nair@yahoo.in" style="font-family:Helvetica, Arial, sans-serif;" target="_blank" rel="noreferrer noopener">akhilg.nair@yahoo.in</a>> wrote:
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<div style="font-family:Helvetica, Arial, sans-serif;"><div id="yiv8405899142m_392960063547891499yiv0794508315" style="font-family:Helvetica, Arial, sans-serif;"><div style="font-family:Helvetica, Arial, sans-serif;"><div style="font-family:Helvetica, Arial, sans-serif;font-size:13px;"><div dir="ltr" style="font-family:Helvetica, Arial, sans-serif;">Dear QE users,</div><div dir="ltr" style="font-family:Helvetica, Arial, sans-serif;"><br clear="none"></div><div dir="ltr" style="font-family: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" style="font-family:Helvetica, Arial, sans-serif;" target="_blank" rel="noreferrer noopener">Adsorption calcs using Quantum ESPRESSO</a>"<br clear="none"></div><div style="font-family:Helvetica, Arial, sans-serif;"><br clear="none"></div><div id="yiv8405899142m_392960063547891499yiv0794508315ydp8bea45ddenhancr_card_5550258368" style="max-width:400px;font-family:YahooSans, OpenSans, Helvetica, Arial, sans-serif;"><a shape="rect" href="https://mattermodeling.stackexchange.com/questions/9888/adsorption-calcs-using-quantum-espresso" style="font-family:YahooSans, OpenSans, Helvetica, Arial, sans-serif;text-decoration:none!important;color:rgb(0,0,0);" target="_blank" rel="noreferrer noopener"><table border="0" cellpadding="0" cellspacing="0" style="max-width:400px;font-family:YahooSans, OpenSans, Helvetica, Arial, sans-serif;"><tbody style="font-family:YahooSans, OpenSans, Helvetica, Arial, sans-serif;"><tr style="font-family:YahooSans, OpenSans, Helvetica, Arial, sans-serif;"><td colspan="1" rowspan="1" width="400" style="font-family:YahooSans, OpenSans, 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, OpenSans, Helvetica, Arial, sans-serif;border-color:rgb(224,228,233);"><tbody style="font-family:YahooSans, OpenSans, Helvetica, Arial, sans-serif;"><tr style="font-family:YahooSans, OpenSans, 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, OpenSans, Helvetica, Arial, sans-serif;background-color:rgb(0, 0, 0);"><table border="0" cellpadding="0" cellspacing="0" style="width:100%;font-family:YahooSans, OpenSans, Helvetica, Arial, sans-serif;"><tbody style="font-family:YahooSans, OpenSans, Helvetica, Arial, sans-serif;"><tr style="font-family:YahooSans, OpenSans, 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, OpenSans, Helvetica, Arial, sans-serif;background-color:transparent;"><table border="0" height="175" style="width:100%;min-height:175px;font-family:YahooSans, OpenSans, Helvetica, Arial, sans-serif;"><tbody style="font-family:YahooSans, OpenSans, Helvetica, Arial, sans-serif;"><tr style="font-family:YahooSans, OpenSans, Helvetica, Arial, sans-serif;"><td colspan="1" rowspan="1" style="text-align:left;padding:15px 0px 0px 15px;vertical-align:top;font-family:YahooSans, OpenSans, 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, OpenSans, Helvetica, Arial, sans-serif;"><div style="font-family:YahooSans, OpenSans, Helvetica, Arial, sans-serif;"></div></td></tr></tbody></table></td></tr></tbody></table></td></tr><tr style="font-family:YahooSans, OpenSans, Helvetica, Arial, sans-serif;"><td colspan="1" rowspan="1" style="font-family:YahooSans, OpenSans, 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, OpenSans, Helvetica, Arial, sans-serif;border-top-color:rgb(224,228,233);"><tbody style="font-family:YahooSans, OpenSans, Helvetica, Arial, sans-serif;"><tr style="font-family:YahooSans, OpenSans, 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, OpenSans, 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, OpenSans, Helvetica, Arial, sans-serif;border-radius:0px 0px 2px;"><h2 style="font-size:14px;line-height:19px;margin:0px 0px 6px;font-family:YahooSans, OpenSans, 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, OpenSans, 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, OpenSans, Helvetica, Arial, sans-serif;"><div style="font-family:YahooSans, OpenSans, Helvetica, Arial, sans-serif;"><div style="font-family:YahooSans, OpenSans, Helvetica, Arial, sans-serif;"></div></div></div></div><div style="font-family:Helvetica, Arial, sans-serif;"><br clear="none"></div><div style="font-family:Helvetica, Arial, sans-serif;"><br clear="none"></div><div dir="ltr" style="font-family: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" style="font-family:Helvetica, Arial, sans-serif;" target="_blank" rel="noreferrer noopener">Redirecting</a>], Cl adsorption on Cr2O3 should have positive energy.</div><div style="font-family:Helvetica, Arial, sans-serif;"><br clear="none"></div><div id="yiv8405899142m_392960063547891499yiv0794508315ydp888358b2enhancr_card_5807485004" style="max-width:400px;font-family:YahooSans, OpenSans, Helvetica, Arial, sans-serif;"><a shape="rect" href="https://doi.org/10.1016/j.actamat.2023.119477" style="font-family:YahooSans, OpenSans, Helvetica, Arial, sans-serif;text-decoration:none!important;color:rgb(0,0,0);" target="_blank" rel="noreferrer noopener"><table border="0" cellpadding="0" cellspacing="0" style="max-width:400px;font-family:YahooSans, OpenSans, Helvetica, Arial, sans-serif;"><tbody style="font-family:YahooSans, OpenSans, Helvetica, Arial, sans-serif;"><tr style="font-family:YahooSans, OpenSans, Helvetica, Arial, sans-serif;"><td colspan="1" rowspan="1" width="400" style="font-family:YahooSans, OpenSans, 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, OpenSans, Helvetica, Arial, sans-serif;border-color:rgb(224,228,233);"><tbody style="font-family:YahooSans, OpenSans, Helvetica, Arial, sans-serif;"><tr style="font-family:YahooSans, OpenSans, Helvetica, Arial, sans-serif;"><td colspan="1" rowspan="1" style="font-family:YahooSans, OpenSans, 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, OpenSans, Helvetica, Arial, sans-serif;border-top-color:rgb(224,228,233);"><tbody style="font-family:YahooSans, OpenSans, Helvetica, Arial, sans-serif;"><tr style="font-family:YahooSans, OpenSans, 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, OpenSans, 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, OpenSans, Helvetica, Arial, sans-serif;border-radius:0px 0px 2px;"><h2 style="font-size:14px;line-height:19px;margin:0px 0px 6px;font-family:YahooSans, OpenSans, 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, OpenSans, 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, Arial, sans-serif;"><br clear="none"></div><div style="font-family:Helvetica, Arial, sans-serif;"><br clear="none"></div><div dir="ltr" style="font-family: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, Arial, sans-serif;"><br clear="none"></div><div dir="ltr" style="font-family: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, Arial, sans-serif;"><br clear="none"></div><div dir="ltr" style="font-family:Helvetica, Arial, sans-serif;"><br clear="none"></div><div dir="ltr" style="font-family:Helvetica, Arial, sans-serif;">Regards</div><div dir="ltr" style="font-family:Helvetica, Arial, sans-serif;"><br clear="none"></div><div dir="ltr" style="font-family:Helvetica, Arial, sans-serif;">Akhil Nair</div><div dir="ltr" style="font-family:Helvetica, Arial, sans-serif;">Research scholar</div><div dir="ltr" style="font-family:Helvetica, Arial, sans-serif;">HBNI, India</div></div></div></div></div>
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