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<p>I don't know what I was doing wrong, now I am getting correct results</p>
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<div id="divRplyFwdMsg" dir="ltr"><font style="font-size:11pt" color="#000000" face="Calibri, sans-serif"><b>De:</b> wien-bounces@zeus.theochem.tuwien.ac.at <wien-bounces@zeus.theochem.tuwien.ac.at> en nombre de delamora <delamora@unam.mx><br>
<b>Enviado:</b> viernes, 02 de mayo de 2014 12:52 p.m.<br>
<b>Para:</b> wien@zeus.theochem.tuwien.ac.at<br>
<b>Asunto:</b> [Wien] Plasma frequency 'up' 'dn'</font>
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<p>Dear WIEN-users,</p>
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<p> I am trying to calculate the plasma frequency (in order to obtain the electronic conductivity) for a magnetic system, so I put 'SO' and 'Hubbard U'</p>
<p>For a test system I calculated Ni, what I found is that I obtained the same value for -up and for -dn values, is this correct? Or I am doing something wrong.</p>
<p> </p>
<p>Details of the calculation;</p>
<p>I am using WIEN2k 13</p>
<p> </p>
<p>The input 'magnetic' files are </p>
<p>Ni.inorb</p>
<p>--------</p>
<p> 1 1 0 nmod, natorb, ipr</p>
<p>PRATT 1.0 BROYD/PRATT, mixing</p>
<p> 1 1 2 iatom nlorb, lorb</p>
<p> 1 nsic 0..AFM, 1..SIC, 2..HFM</p>
<p> 0.22 0.00 = 3eV which is a guess value</p>
<p>----------</p>
<p>Ni.indmc</p>
<p>----------</p>
<p>-9. Emin cutoff energy</p>
<p> 1 number of atoms for which density matrix is calculated</p>
<p> 1 1 2 index of 1st atom, number of L's, L1</p>
<p> 0 0 r-index, (l,s)index </p>
<p>---------</p>
<p>Ni.inso</p>
<p>---------</p>
<p>WFFIL</p>
<p>4 0 0 llmax,ipr,kpot</p>
<p>-10 1.5 Emin, Emax</p>
<p> 0 0 1 h,k,l (direction of magnetization)</p>
<p> 0 number of atoms with RLO</p>
<p>0 0 number of atoms without SO, atomnumbers</p>
<p>--------</p>
<p> </p>
<p> The calculation was made with RxK=9 and 1000 k-points</p>
<p> </p>
<p>(runsp -so -orb)</p>
<p> </p>
<p>after the optimization the k-points were increased to 10,000</p>
<p>and </p>
<p>Ni.in2c</p>
<p>---------</p>
<p>TOT => FERMI</p>
<p>TETRA 0.000 => TETRA 101</p>
<p> --------</p>
<p>Ni.inc</p>
<p>--------</p>
<p>IPRINT = 1</p>
<p>--------</p>
<p><br>
</p>
<p>after running a cycle with these k-points I ran</p>
<p>x optic -c -so -up<br>
x optic -c -so -dn</p>
<p><br>
</p>
<p>x joint -up</p>
<p>x joint -dn<br>
<br>
</p>
<p><br>
</p>
<p>the magnetic polarization was in the 001 direction</p>
<p> </p>
<p>The plasma frequencies are</p>
<p>---------------------</p>
<p>grep -A 4 Plasma Ni.outputjoint*</p>
<p>Ni.outputjointdn: Plasma frequencies: </p>
<p>Ni.outputjointdn-</p>
<p>Ni.outputjointdn- w_p_xx w_p_zz [eV]</p>
<p>Ni.outputjointdn-</p>
<p>Ni.outputjointdn- 7.7367 7.7004</p>
<p>--</p>
<p>Ni.outputjointup: Plasma frequencies: </p>
<p>Ni.outputjointup-</p>
<p>Ni.outputjointup- w_p_xx w_p_zz [eV]</p>
<p>Ni.outputjointup-</p>
<p>Ni.outputjointup- 7.7367 7.7004</p>
<p><br>
</p>
<p>Which are equal for 'up' and 'dn'</p>
<p>As it is well known the plasma frequency squared is proportional to the electronic conductivity</p>
<p>The Fermi surfaces for this metal are different for 'up' and 'dn', </p>
<p>so the 'up'-'dn' conductivities should be different!<br>
</p>
<p><br>
</p>
<p></p>
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