Dear WIEN-users, 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'
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. Details of the calculation; I am using WIEN2k 13 The input 'magnetic' files are Ni.inorb -------- 1 1 0 nmod, natorb, ipr PRATT 1.0 BROYD/PRATT, mixing 1 1 2 iatom nlorb, lorb 1 nsic 0..AFM, 1..SIC, 2..HFM 0.22 0.00 = 3eV which is a guess value ---------- Ni.indmc ---------- -9. Emin cutoff energy 1 number of atoms for which density matrix is calculated 1 1 2 index of 1st atom, number of L's, L1 0 0 r-index, (l,s)index --------- Ni.inso --------- WFFIL 4 0 0 llmax,ipr,kpot -10 1.5 Emin, Emax 0 0 1 h,k,l (direction of magnetization) 0 number of atoms with RLO 0 0 number of atoms without SO, atomnumbers -------- The calculation was made with RxK=9 and 1000 k-points (runsp -so -orb) after the optimization the k-points were increased to 10,000 and Ni.in2c --------- TOT => FERMI TETRA 0.000 => TETRA 101 -------- Ni.inc -------- IPRINT = 1 -------- after running a cycle with these k-points I ran x optic -c -so -up x optic -c -so -dn x joint -up x joint -dn the magnetic polarization was in the 001 direction The plasma frequencies are --------------------- grep -A 4 Plasma Ni.outputjoint* Ni.outputjointdn: Plasma frequencies: Ni.outputjointdn- Ni.outputjointdn- w_p_xx w_p_zz [eV] Ni.outputjointdn- Ni.outputjointdn- 7.7367 7.7004 -- Ni.outputjointup: Plasma frequencies: Ni.outputjointup- Ni.outputjointup- w_p_xx w_p_zz [eV] Ni.outputjointup- Ni.outputjointup- 7.7367 7.7004 Which are equal for 'up' and 'dn' As it is well known the plasma frequency squared is proportional to the electronic conductivity The Fermi surfaces for this metal are different for 'up' and 'dn', so the 'up'-'dn' conductivities should be different!
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