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Controlling spin-orbit coupling in <strong>WIEN</strong><strong>2k</strong>♦ Do a regular scalar-relativistic “scf” calculation♦ save_lapw♦ initso_lapw• case.inso:WFFILWFFIL441100llmax,ipr,kpotllmax,ipr,kpot-10.0000-10.00001.500001.50000emin,emaxemin,emax(output(outputenergyenergywindow)window)0.0.0.0.1.1.directiondirectionofofmagnetizationmagnetization(lattice(latticevectors)vectors)NXNXnumbernumberofofatomsatomsforforwhichwhichRLORLOisisaddedaddedNX1NX1-4.97-4.970.00050.0005atomatomnumber,e-lo,denumber,e-lo,de(case.in1),(case.in1),repeatrepeatNXNXtimestimes0000000000numbernumberofofatomsatomsforforwhichwhichSOSOisisswitchswitchoff;off;atomsatoms• case.in1(c):(…)(…)220.300.300.0050.005CONTCONT11000.300.300.0000.000CONTCONT11K-VECTORSK-VECTORSFROMFROMUNIT:4UNIT:4-9.0-9.04.54.56565emin/emax/nbandemin/emax/nband• symmetso (for spin-polarized calculations only)♦ run(sp)_lapw -so-so switch specifies that scf cycles will include SOC
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