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<body class='hmmessage'><div dir='ltr'>Dear Giseppe<div><br></div><div>Thank you very much for your kind attention and the details were said by you about spin polarization of such systems.</div><div>I am sorry for the delay to reply your comments. I was doing what proposed by you and Stefano to see the difference origin.</div><div><br></div><div>so in the following we can see the results obtained:</div><div><br></div><div>Quantum -Espresso:</div><div><br></div><div>ecutwfc = 70, ecutrho = 600, (the cutoff has been increased as proposed by Stefano)</div><div>Re 186.207 Re.pbe-mt_fhi.UPF</div><div>O 15.999 O.pbe-rrkjus.UPF</div><div>C 12.000 C.pbe-rrkjus.UPF</div><div>H 1.000 H.pbe-rrkjus.UPF</div><div>I 126.90 I.pbe-mt_fhi.UPF</div><div><span style="font-size: 12pt;">P 30.9737 P.pbe-mt_fhi.UPF</span></div><div><br></div><div>E= -312.61421481 Ry (spin-unpolarized)</div><div><span style="font-size: 12pt;">E= -312.66455244 Ry (spin-polarized, total magnetization=4.00 Bohr mag/cell</span></div><div><br></div><div><br></div><div>Firefly (Quantum Chemistry Code):</div><div><br></div><div>B3LYP/6-31++G**:P,C,O,H; LANL2DZ:Re,I (the system optimized using this method)</div><div><br></div><div>E (S=0) = -1202.07856 Hartree</div><div>E (S=1) = -1202.06949 </div><div>E (S=2) = -1202.04809</div><div><br></div><div>B2PLYP/6-31++G**:P,C,O,H; LANL2DZ:Re,I (the energy of previous step was modified by adding the MP2 part as proposed by <span style="font-size: 12pt;">Giseppe)</span></div><div><span style="font-size: 12pt;"><br></span></div><div><div>E (S=0) = -1199.826275 Hartree</div><div>E (S=1) = -1199.825679 </div><div>E (S=2) = -1199.820273</div></div><div><br></div><div><br></div><div>As still could be seen the plane-wave calculation shows that the spin-polarized system is the ground state and quantum chemistry calculation using Gaussian-like basis sets shows the trend conversely. </div><div><br></div><div><br><div style="line-height:21px;color:rgb(68, 68, 68);font-size:15px;"><h5 style="font-size:15px;font-weight:normal;padding:0px;border:0px;"><font color="#333333" face="verdana, tahoma" size="2" style="line-height:normal;"><span style="line-height:19px;">-------------------------------------------------</span></font></h5><div><font color="#333333" face="verdana, tahoma" size="2" style="line-height:normal;"><span style="line-height:19px;">Alex Granov</span></font></div><h5 style="font-size:15px;font-weight:normal;padding:0px;border:0px;"><font color="#333333" face="verdana, tahoma" style="line-height:normal;"><span style="line-height:19px;"><font size="2" style="line-height:normal;">Московский физико-технический институт </font><font size="1" style="line-height:normal;">(</font></span></font><span style="line-height:1.5;color:rgb(51, 51, 51);font-family:verdana, tahoma;"><font size="1" style="line-height:normal;">MIPT)</font></span></h5></div><div style="line-height:21px;color:rgb(68, 68, 68);font-size:15px;"><h5 style="line-height:1.5;font-size:15px;font-weight:normal;padding:0px;border:0px;font-family:verdana, tahoma;color:rgb(51, 51, 51);"><font size="2" style="line-height:normal;">Moscow, Russia</font></h5></div></div> </div></body>
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