<div dir="ltr">dear Elham, could you provide the entire input file, please.<div>so, if your system is a metallic compound, may be you should change the smearing tag and increase the degaus values.</div><div><br></div><div>Best</div><div><br></div><div>PhD. Arles V. Gil Rebaza</div><div>Instituto de Física La Plata</div><div>La Plata - Argentina</div><div><p class="MsoNormal" style="margin-bottom:0.0001pt;font-size:12.8000001907349px"><br></p><p class="MsoNormal" style="margin-bottom:0.0001pt;font-size:12.8000001907349px"><br></p></div></div><div class="gmail_extra"><br><div class="gmail_quote">2015-06-07 12:26 GMT-03:00 Elham <span dir="ltr"><<a href="mailto:e.chemistry83@gmail.com" target="_blank">e.chemistry83@gmail.com</a>></span>:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><font face="arial, helvetica, sans-serif">Dear all</font><div><font face="arial, helvetica, sans-serif"><br></font></div><div><p class="MsoNormal" style="margin-bottom:0.0001pt"><span style="color:black"><font face="arial, helvetica, sans-serif">I have been running spin polarization calculations (ferromagnetic)
with QE.</font></span></p><p class="MsoNormal" style="margin-bottom:0.0001pt"><span style="color:black"><font face="arial, helvetica, sans-serif"> </font></span></p><p class="MsoNormal" style="margin-bottom:0.0001pt"><span style="color:black"><font face="arial, helvetica, sans-serif"> nspin =2 ,</font></span></p><p class="MsoNormal" style="margin-bottom:0.0001pt"><span style="color:black"><font face="arial, helvetica, sans-serif"> starting_magnetization(1)= 0.0 ,</font></span></p><p class="MsoNormal" style="margin-bottom:0.0001pt"><span style="color:black"><font face="arial, helvetica, sans-serif">
starting_magnetization(2)= 1.0 ,</font></span></p><p class="MsoNormal" style="margin-bottom:0.0001pt"><span style="color:black"><font face="arial, helvetica, sans-serif">
starting_magnetization(3)= 0.0 ,</font></span></p><p class="MsoNormal" style="margin-bottom:0.0001pt"><span style="color:black"><font face="arial, helvetica, sans-serif">
starting_magnetization(4)= 0.0 ,</font></span></p><p class="MsoNormal" style="margin-bottom:0.0001pt"><span style="color:black"><font face="arial, helvetica, sans-serif"> </font></span><font color="#000000" face="arial, helvetica, sans-serif"> occupations='smearing', </font></p><p class="MsoNormal" style="margin-bottom:0.0001pt"><font color="#000000" face="arial, helvetica, sans-serif"> smearing='gaussian', </font></p><p class="MsoNormal" style="margin-bottom:0.0001pt"><font color="#000000" face="arial, helvetica, sans-serif"> degauss=0.001,</font></p><p class="MsoNormal" style="margin-bottom:0.0001pt"><span style="color:black"><font face="arial, helvetica, sans-serif"> </font></span></p><p class="MsoNormal" style="margin-bottom:0.0001pt"><span style="color:black"><font face="arial, helvetica, sans-serif">But the end of calculation I saw the system is anti-ferromagnetic
(Based on this sentence). </font></span></p><p class="MsoNormal" style="margin-bottom:0.0001pt"><span style="color:black"><font face="arial, helvetica, sans-serif"> </font></span></p><pre><font face="arial, helvetica, sans-serif"><font color="#000000">“In a simple ferromagnetic material they should be equal (except possibly for an overall sign)</font></font></pre><pre><font face="arial, helvetica, sans-serif"><font color="#000000">In simple anti ferromagnetic (like FeO, NiO) TM is zero and AM is twice the magnetization of each of the two atoms. “</font></font></pre><p class="MsoNormal" style="margin-bottom:0.0001pt"><span style="color:black"><font face="arial, helvetica, sans-serif"> </font></span></p><p class="MsoNormal" style="margin-bottom:0.0001pt"><span style="color:black"><font face="arial, helvetica, sans-serif">Another question about amount of smearing contrib. (-TS) is must
be zero?</font></span></p><p class="MsoNormal" style="margin-bottom:0.0001pt"><span style="color:black"><font face="arial, helvetica, sans-serif"> </font></span></p><p class="MsoNormal" style="margin-bottom:0.0001pt"><span style="color:black"><font face="arial, helvetica, sans-serif">! total energy = -854.15700871 Ry</font></span></p><p class="MsoNormal" style="margin-bottom:0.0001pt"><span style="color:black"><font face="arial, helvetica, sans-serif"> Harris-Foulkes
estimate = -854.15700870 Ry</font></span></p><p class="MsoNormal" style="margin-bottom:0.0001pt"><span style="color:black"><font face="arial, helvetica, sans-serif"> estimated scf
accuracy < 0.00000006 Ry</font></span></p><p class="MsoNormal" style="margin-bottom:0.0001pt"><span style="color:black"><font face="arial, helvetica, sans-serif"> </font></span></p><p class="MsoNormal" style="margin-bottom:0.0001pt"><span style="color:black"><font face="arial, helvetica, sans-serif"> The total energy is the
sum of the following terms:</font></span></p><p class="MsoNormal" style="margin-bottom:0.0001pt"><span style="color:black"><font face="arial, helvetica, sans-serif"> </font></span></p><p class="MsoNormal" style="margin-bottom:0.0001pt"><span style="color:black"><font face="arial, helvetica, sans-serif"> one-electron
contribution = -6789.74368960 Ry</font></span></p><p class="MsoNormal" style="margin-bottom:0.0001pt"><span style="color:black"><font face="arial, helvetica, sans-serif"> hartree
contribution = 3441.81956694 Ry</font></span></p><p class="MsoNormal" style="margin-bottom:0.0001pt"><span style="color:black"><font face="arial, helvetica, sans-serif"> xc contribution =
-258.58351489 Ry</font></span></p><p class="MsoNormal" style="margin-bottom:0.0001pt"><span style="color:black"><font face="arial, helvetica, sans-serif"> ewald contribution =
2752.35067726 Ry</font></span></p><p class="MsoNormal" style="margin-bottom:0.0001pt"><span style="color:black"><font face="arial, helvetica, sans-serif"> smearing contrib.
(-TS) = -0.00004842 Ry</font></span></p><p class="MsoNormal" style="margin-bottom:0.0001pt"><span style="color:black"><font face="arial, helvetica, sans-serif"> </font></span></p><p class="MsoNormal" style="margin-bottom:0.0001pt"><span style="color:black"><font face="arial, helvetica, sans-serif"> total
magnetization = 0.00 Bohr mag/cell</font></span></p><p class="MsoNormal" style="margin-bottom:0.0001pt"><span style="color:black"><font face="arial, helvetica, sans-serif"> absolute magnetization =
1.44 Bohr mag/cell</font></span></p><p class="MsoNormal" style="margin-bottom:0.0001pt">
</p><p class="MsoNormal"><font face="arial, helvetica, sans-serif"> </font></p><p class="MsoNormal"><font face="arial, helvetica, sans-serif">Thanks a lot</font></p><p class="MsoNormal"><font face="arial, helvetica, sans-serif"><br></font></p><p class="MsoNormal"><font face="arial, helvetica, sans-serif">Best Regards</font></p><p class="MsoNormal"><font face="arial, helvetica, sans-serif"><br></font></p><p class="MsoNormal"><font face="arial, helvetica, sans-serif">Elham Ashuri</font></p><p class="MsoNormal"><font face="arial, helvetica, sans-serif">Ph.D. student of Physical Chemistry</font></p><p class="MsoNormal"><font face="arial, helvetica, sans-serif">Institute for Advanced Studies in Basic Sciences (IASBS) </font></p><p class="MsoNormal"><font face="arial, helvetica, sans-serif">Gavazang Road,Zanjan 45195-1159</font></p><p class="MsoNormal"><font face="arial, helvetica, sans-serif">IRAN</font></p></div></div>
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