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<p class="MsoNormal">Dear all,<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">I need some helps regarding the collinear spin calculations.<o:p></o:p></p>
<p class="MsoListParagraph" style="text-indent:-.25in;mso-list:l0 level1 lfo1"><![if !supportLists]><span style="mso-list:Ignore">(1)<span style="font:7.0pt "Times New Roman"">   
</span></span><![endif]>In the latest version, if I set RelaxTotalSpin=Yes, does the code find the best spin configurations to minimize the total energy? In this case, regardless of the initial configuration, the converged results should be the same?<o:p></o:p></p>
<p class="MsoListParagraph" style="text-indent:-.25in;mso-list:l0 level1 lfo1"><![if !supportLists]><span style="mso-list:Ignore">(2)<span style="font:7.0pt "Times New Roman"">   
</span></span><![endif]>In DFTB+ v1.2, the spin-up and spin-down could have different Fermi-levels, I am not sure what this means physically?<o:p></o:p></p>
<p class="MsoListParagraph" style="text-indent:-.25in;mso-list:l0 level1 lfo1"><![if !supportLists]><span style="mso-list:Ignore">(3)<span style="font:7.0pt "Times New Roman"">   
</span></span><![endif]>For DFTB+U, what is the best way to determine the UJ parameter? E.g. in one example file, UJ = (U+W)/4. In another file, the value is different.<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">The DFTB+ MPI seems still in version 1.2. The RelaxTotalSpin option is not available yet.<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Any helps are appreciated!<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Best,<o:p></o:p></p>
<p class="MsoNormal">Zhengping<o:p></o:p></p>
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