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<div>Dear Sir,<br><div>I am thankful for the confirmation of the state of O2 molecule.<br><div><br><div>I am tried to reproduce some results for oxygen deficient system but I see from my data that my system is not stable.<br><div><br><div>I started from the given lattice parameters, exact functionals,(GGA, as suggested in the paper) rmt k-mesh etc.<br><div><br><div>The authors did not mention anything about how they have calculated the formation energy and atomization energy. In my previous post your reply with some notes, I followed the same data to simulate ground state energy of O2 and O but still am not getting the reasonable results.<br><div><div><div><br><div><div>As I used data for O2 from FAQ and also tried according to the information given in the literature paper.<br><div><br><div>I see there should not be <g class="gr_ gr_802 gr-alert gr_spell gr_inline_cards gr_run_anim ContextualSpelling ins-del" id="802" data-gr-id="802">any</g> issue in calculating the O2 energy.<br><br></div></div></div><br></div></div><div>My doubt is somewhere in the calculation of O (-sp) with below data:<br><div><br><div><br><div><br><span>Title<br>F LATTICE<g class="gr_ gr_598 gr-alert gr_gramm gr_inline_cards gr_run_anim Style replaceWithoutSep" id="598" data-gr-id="598">,<g class="gr_ gr_599 gr-alert gr_spell gr_inline_cards gr_run_anim ContextualSpelling ins-del multiReplace" id="599" data-gr-id="599">NONEQUIV</g></g>.ATOMS: 1<br>MODE OF CALC=RELA unit=bohr<br> 28.345900 28.345900 28.345900 90.000000 90.000000 90.000000<br>ATOM 1: X=0.00000000 Y=0.00000000 Z=0.00000000<br> MULT= 1 ISPLIT= 2<br>O NPT= 781 R0=0.00010000 RMT= 1.65000 Z: 8.000<br>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br> 0.0000000 1.0000000 0.0000000<br> 0.0000000 0.0000000 1.0000000<br></span><div><span> 48 NUMBER OF SYMMETRY OPERATIONS<br></span><span></span><div><div><br><div><br><div><br><div>and<br><span>O<br>He 3 <br>2,-1,1.0 N<br>2,-1,1.0 N<br>2, 1,1.0 N<br>2, 1,1.0 N<br>2,-2,2.0 N<br>2,-2,0.0 N<br>****<br>**** END of input (instgen_lapw)<br><br></span><br></div></div></div></div><div>below are data from O2 and O-atom with GGA<br><div><br><span> <table class="yahoo-compose-table-card" cellspacing="0" border="1">
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<td align="left" valign="bottom" height="17">O_atom_rmt_1.75_rkmax_7</td>
<td align="right" valign="bottom">-149.86322972</td>
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<td align="left" valign="bottom" height="17">O_atom_rmt_1.1_rmkax_5.5</td>
<td align="right" valign="bottom">-150.0869798</td>
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<td align="left" valign="bottom" bgcolor="#FF66FF" height="17">O2_mol_bondlength_1.21_rkmax_5.5</td>
<td align="right" valign="bottom" bgcolor="#FF66FF">-300.1077091</td>
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<td align="left" valign="bottom" height="17">[O2_mol_1.21]\2</td>
<td align="right" valign="bottom">-150.05385455</td>
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<td align="left" valign="bottom" height="17">O3_mol_1.21</td>
<td align="right" valign="bottom">-450.16156365</td>
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<td align="left" valign="bottom" height="17">O2_mol_bondlength_1.219_rkmax_4.6</td>
<td align="right" valign="bottom">-299.95534741</td>
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<td align="left" valign="bottom" height="17">[O2_mol_1.219]\2</td>
<td align="right" valign="bottom">-149.977673705</td>
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<td align="left" valign="bottom" height="17">O3_mol_1.219</td>
<td align="right" valign="bottom">-449.933021115</td>
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</tbody></table> </span><br><div><div><br><div><div>In his previous post in response of my query, Prof. Alay advice about calculating the ground state energy of O-atom by considering O atom cell as orthorhombic to avoid any issue occurring from the occupancy of P-states of O-atom. His statement is quoted below:<br><div><br><div><br><div>"Computing the atomic energies of atoms like N and P in an FCC cell is ok, however for O <g class="gr_ gr_1319 gr-alert gr_gramm gr_inline_cards gr_run_anim Punctuation only-ins replaceWithoutSep" id="1319" data-gr-id="1319">atom</g> the high symmetry of the FCC cell results in 1/3 occupancies (for the 4th p electron of O) in the spin down <g class="gr_ gr_1318 gr-alert gr_gramm gr_inline_cards gr_run_anim Grammar only-ins doubleReplace replaceWithoutSep" id="1318" data-gr-id="1318">case</g>. Only using <span><pre class="ydp71ab3c85western">a lower symmetry cell (orthorhombic) for O atom eliminates this issue."</pre></span><span> </span><br></div></div></div></div><div><div>Could you please advise me whether my above data looks good or not.<br><div><br><div><div>If I have to follow the suggestion advanced by Prof. Alay, then how to make an Orthorhombic cell for O-atom?<br><br></div><div>I have done three calculations for three materials but I am not getting the atomization and formation energy of O2 while the author reported similar statements in his papers.<br><div><br><div><br><div>Please help me to simulate the ground state energy of O2 and O taking care of occupancy of P orbitals.<br><div><div><br>Please let me know what additional information I can provide.<br></div><div><br><div><br><div>thank you very much for a big help.<br><br></div></div></div></div> </div></div></div></div></div></div></div><div>Chin S.<br><br></div></div></div></div><br></div></div></div></div></div></div></div></div></div></div><br></div></div></div></div></div> </div></div></div></div><div><br></div>
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On Monday, 23 April, 2018, 10:32:22 AM IST, Peter Blaha <pblaha@theochem.tuwien.ac.at> wrote:
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<div><div dir="ltr">This is the configuration for a spin-polarized O atom.<br clear="none"><br clear="none">And yes, this starting configuration will lead to the triplet state of <br clear="none">O2 (when you perform spin-polarized calculations.)<br clear="none"><div class="yqt4380523438" id="yqtfd67591"><br clear="none">Am 22.04.2018 um 08:16 schrieb chin Sabsu:<br clear="none">> Dear Users,<br clear="none">> <br clear="none">> <br clear="none">> Could you please advice me whether below *.inst form O2 in triplet <br clear="none">> state? three e- in dn and one e- in up state?<br clear="none">> <br clear="none">> <br clear="none">> O<br clear="none">> He 3<br clear="none">> 2,-1,1.0 N<br clear="none">> 2,-1,1.0 N<br clear="none">> 2, 1,1.0 N<br clear="none">> 2, 1,1.0 N<br clear="none">> 2,-2,2.0 N<br clear="none">> 2,-2,0.0 N<br clear="none">> ****<br clear="none">> **** END of input (instgen_lapw)<br clear="none">> <br clear="none">> <br clear="none">> Thanks and best regards,<br clear="none">> <br clear="none">> Chin S.</div><br clear="none">> <br clear="none">> <br clear="none">> _______________________________________________<br clear="none">> Wien mailing list<br clear="none">> <a shape="rect" ymailto="mailto:Wien@zeus.theochem.tuwien.ac.at" href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br clear="none">> <a shape="rect" href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br clear="none">> SEARCH the MAILING-LIST at: <a shape="rect" href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br clear="none">> <br clear="none"><br clear="none">-- <br clear="none">--------------------------------------------------------------------------<br clear="none">Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br clear="none">Phone: +43-1-58801-165300 FAX: +43-1-58801-165982<br clear="none">Email: <a shape="rect" ymailto="mailto:blaha@theochem.tuwien.ac.at" href="mailto:blaha@theochem.tuwien.ac.at">blaha@theochem.tuwien.ac.at</a> WIEN2k: <a shape="rect" href="http://www.wien2k.at" target="_blank">http://www.wien2k.at</a><br clear="none">WWW: <br clear="none"><a shape="rect" href="http://www.imc.tuwien.ac.at/tc_blaha------------------------------------------------------------------------- " target="_blank">http://www.imc.tuwien.ac.at/tc_blaha------------------------------------------------------------------------- </a><br clear="none"><br clear="none">_______________________________________________<br clear="none">Wien mailing list<br clear="none"><a shape="rect" ymailto="mailto:Wien@zeus.theochem.tuwien.ac.at" href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br clear="none"><a shape="rect" href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br clear="none">SEARCH the MAILING-LIST at: <a shape="rect" href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><div class="yqt4380523438" id="yqtfd32385"><br clear="none"></div></div></div>
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