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<font face="Dialog" size="2">Dear WIEN2k users,</font> </p>
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<font face="Dialog" size="2">My goal is to calculate the optical conductivity tensor sigma for bcc bulk-Fe magnetized in the z-direction.</font> </p>
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<font face="Dialog" size="2">I ran a spin-polarized SCF cycle including spin-orbit-coupling until convergence (-ee 0.000001) with 3339 k-points in the irreducible Brillouin-zone using PBE. So far so good. Then I performed the optics calculation with the following procedure in order to calculate the complex sigma_xx and sigma_xy components of the optical conductivity tensor:</font> </p>
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<font face="Dialog" size="2">kgen with 13275 k-points in the irreducible BZ</font> </p>
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<font face="Dialog" size="2">change TOT to FERMI in case.in2c</font> </p>
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<font face="Dialog" size="2">runsp_lapw -so -s lapw1 -e lcore</font> </p>
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<font face="Dialog" size="2">opticc -so -up</font> </p>
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<font face="Dialog" size="2">joint -up</font> </p>
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<font face="Dialog" size="2">kram -up</font> </p>
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<font face="Dialog" size="2">Analyzing the file case.sigmakup I see that Re_sigma_xx, Im_sigma_xx and Im_sigma_xy yield very good results (compared to experiment) but Re_sigma_xy differs from the expected curve in the following way: There is a constant offset of approximately 0.6 (in the output units of case.sigmakup). The notion that this offset is something unphysical is supported by two observations:</font> </p>
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<font face="Dialog" size="2">When I manually add 0.6 to all values of Re_sigma_xy (shifting it upwards)...</font> </p>
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<font face="Dialog" size="2">(1) ...the experiment is reproduced.</font> </p>
<p style="margin-bottom: 0; margin-top: 0">
<font face="Dialog" size="2">(2) ...the sumrule that the integral d(omega) over Re_sigma_xy(omega) from 0 to +infinity equals zero (omega is the photon frequency) is fulfilled. Without the manual correction this sumrule diverges.</font> </p>
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<font face="Dialog" size="2">Has anyone of you experienced a similar situation or do you have any suggestions where this "error" in Re_sigma_xy comes from, if it is an error at all?</font> </p>
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<font face="Dialog" size="2">Any help is very much appreciated.</font> </p>
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<font face="Dialog" size="2">Best regards,</font> </p>
<p style="margin-bottom: 0; margin-top: 0">
<font face="Dialog" size="2">Sebastian Putz</font> </p>
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<font face="Dialog" size="2">==================================</font> </p>
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<font face="Dialog" size="2">Here are the last lines of the case.sumrules file (note that these 3 sumrules are different from (2) above):</font> </p>
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<font face="Dialog" size="2"> 135.907310 7.3702 7.1363 1.5408 7.3729 7.1367 1.5405 3.6399 903.7869 26.3505</font> </p>
<p style="margin-bottom: 0; margin-top: 0">
<font face="Dialog" size="2"> 135.934530 7.3703 7.1364 1.5408 7.3729 7.1367 1.5405 3.6406 904.3399 26.3560</font> </p>
<p style="margin-bottom: 0; margin-top: 0">
<font face="Dialog" size="2"> 135.961740 7.3703 7.1364 1.5408 7.3730 7.1367 1.5405 3.6413 904.8932 26.3615</font> </p>
<p style="margin-bottom: 0; margin-top: 0">
<font face="Dialog" size="2"> 135.988950 7.3703 7.1364 1.5408 7.3730 7.1368 1.5405 3.6421 905.4466 26.3670</font> </p>
<p style="margin-bottom: 0; margin-top: 0">
<font face="Dialog" size="2"> 136.016160 7.3704 7.1365 1.5408 7.3730 7.1368 1.5405 3.6428 906.0003 26.3725</font> </p>
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<font face="Dialog" size="2">The input files are as follows (the energy ranges are rather high because this is the last of several tries, increasing the energy range step by step)</font> </p>
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<font face="Dialog" size="2">===== case.in1(c) ====================</font> </p>
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<font face="Dialog" size="2">WFFIL (WFPRI, SUPWF)</font> </p>
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<font face="Dialog" size="2"> 10.00 12 4 (R-MT*K-MAX; MAX L IN WF, V-NMT</font> </p>
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<font face="Dialog" size="2"> 0.35 6 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) </font> </p>
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<font face="Dialog" size="2"> 0 0.30 0.000 CONT 0 </font> </p>
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<font face="Dialog" size="2"> 0 -6.50 0.001 STOP 0 </font> </p>
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<font face="Dialog" size="2"> 1 0.50 0.000 CONT 0 </font> </p>
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<font face="Dialog" size="2"> 1 -3.97 0.001 STOP 0 </font> </p>
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<font face="Dialog" size="2"> 2 0.52 0.000 CONT 0 </font> </p>
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<font face="Dialog" size="2"> 2 1.50 0.000 CONT 0 </font> </p>
<p style="margin-bottom: 0; margin-top: 0">
<font face="Dialog" size="2">K-VECTORS FROM UNIT:4 -10.0 15.0 23 emin/emax/nband</font> </p>
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<font face="Dialog" size="2">===== case.inso ====================</font> </p>
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<font face="Dialog" size="2">WFFIL</font> </p>
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<font face="Dialog" size="2"> 4 1 0 llmax,ipr,kpot </font> </p>
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<font face="Dialog" size="2"> -10.0000 5.0000 emin,emax (output energy window)</font> </p>
<p style="margin-bottom: 0; margin-top: 0">
<font face="Dialog" size="2"> 0. 0. 1. direction of magnetization (lattice vectors)</font> </p>
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<font face="Dialog" size="2"> 0 number of atoms for which RLO is added</font> </p>
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<font face="Dialog" size="2"> 0 0 0 0 0 number of atoms for which SO is switch off; atoms</font> </p>
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<font face="Dialog" size="2">===== case.inop ====================</font> </p>
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<font face="Dialog" size="2">99999 1 number of k-points, first k-point </font> </p>
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<font face="Dialog" size="2">-5.0 10.0 Emin, Emax for matrix elements</font> </p>
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<font face="Dialog" size="2">3 number of choices (columns in *outmat) - 0: MME into case.mme</font> </p>
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<font face="Dialog" size="2">1 Re xx</font> </p>
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<font face="Dialog" size="2">3 Re zz</font> </p>
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<font face="Dialog" size="2">7 Im xy</font> </p>
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<font face="Dialog" size="2">OFF ON/OFF writes MME to unit 4</font> </p>
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<font face="Dialog" size="2">===== case.injoint ====================</font> </p>
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<font face="Dialog" size="2"> 1 9999 9999 : LOWER,UPPER and (optional) UPPER-VAL BANDINDEX</font> </p>
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<font face="Dialog" size="2"> 0.0000 0.0010 10.000 : EMIN DE EMAX FOR ENERGYGRID IN ryd </font> </p>
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<font face="Dialog" size="2">eV : output units eV / ryd / cm-1</font> </p>
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<font face="Dialog" size="2"> 4 : SWITCH </font> </p>
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<font face="Dialog" size="2"> 3 : NUMBER OF COLUMNS</font> </p>
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<font face="Dialog" size="2"> 0.1 0.1 0.1 : BROADENING (FOR DRUDE MODEL - switch 6,7 - </font> </p>
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<font face="Dialog" size="2">ONLY)</font> </p>
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<font face="Dialog" size="2">SWITCH:</font> </p>
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<font face="Dialog" size="2"> ...</font> </p>
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<font face="Dialog" size="2"> 4...Im(EPSILON) </font> </p>
<p style="margin-bottom: 0; margin-top: 0">
<font face="Dialog" size="2"> ...</font> </p>
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<p style="margin-bottom: 0; margin-top: 0">
<font face="Dialog" size="2">===== case.inkram ====================</font> </p>
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<font face="Dialog" size="2"> 0.4 Gamma: broadening of interband spectrum</font> </p>
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<font face="Dialog" size="2"> 0.0 energy shift (scissors operator)</font> </p>
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<font face="Dialog" size="2"> 0 add intraband contributions? yes/no: 1/0</font> </p>
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<font face="Dialog" size="2"> 12.60 plasma frequencies (from joint, opt 6)</font> </p>
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<font face="Dialog" size="2"> 0.20 Gammas for Drude terms</font> </p>
<font face="Dialog" STYLE="font-size: 10pt"><br>================================<BR>Sebastian Putz<BR>Institute of Experimental and Applied Physics (Group Prof. Back)<BR>Institute of Theoretical Physics (Group Prof. Fabian)<BR>University of Regensburg<BR>Universitätsstraße 31<BR>93040 Regensburg, Germany<BR>Tel.: 0941 943 -4931 (or -2032)<BR>E-mail: sebastian.putz@physik.uni-regensburg.de<BR><BR><br><br></font></body>
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