<div dir="ltr">Dear Alex,<div><br><div>Thank you for your detailed information. I want to believe plane wave and gaussian are both good for this type of calculations. And I would be surprised if the difference really comes from functionals.š</div>
<div><br></div><div>For you case, do you have reasons to believe Re pseudopotential is good? If answers is no, maybe you can try different pseudopotentials for Re. Another possibility I would consider is the cutoff. Pseudopoentails with d electrons can be very hard. Sometimes, they need cutoff more than 100Ry. I don't know the one you are using, but maybe it is a good idea to check. I am not a big fan of mixing ultra-soft and norm-conserving pseudopotentials, but maybe it is just my personal taste...</div>
<div><br></div><div>Cheers</div><div>Jia</div>
</div></div><div class="gmail_extra"><br><br><div class="gmail_quote">On Thu, Jan 9, 2014 at 1:11 AM, Alex Granov <span dir="ltr"><<a href="mailto:alex.granov@outlook.com" target="_blank">alex.granov@outlook.com</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div><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, š (the cutoff has been increased as proposed by Stefano)</div>
<div>Re 186.207 šRe.pbe-mt_fhi.UPF</div><div class="im"><div>O š15.999 š O.pbe-rrkjus.UPF</div><div>C 12.000 š šC.pbe-rrkjus.UPF</div><div>H 1.000 š š H.pbe-rrkjus.UPF</div></div><div>I 126.90 š I.pbe-mt_fhi.UPF</div><div>
<span style="font-size:12pt">P š30.9737 šP.pbe-mt_fhi.UPF</span></div><div><br></div><div>E= š-312.61421481 Ry (spin-unpolarized)</div><div><span style="font-size:12pt">E= š-312.66455244 Ry (spin-polarized,štotal 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 š(the system optimized using this method)</div><div><br></div><div>E (S=0) = -1202.07856 Hartree</div>
<div>E (S=1) = -1202.06949š</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 byš<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) = -1199.825679š</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.š</div>
<div class="im"><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" style="line-height:normal"><span style="line-height:19px">-------------------------------------------------</span></font></h5>
<div><font color="#333333" face="verdana, tahoma" 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 style="line-height:normal">íÏÓËÏ×ÓËÉÊ ÆÉÚÉËÏ-ÔÅÈÎÉÞÅÓËÉÊ ÉÎÓÔÉÔÕÔš</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 style="line-height:normal">Moscow, Russia</font></h5>
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