I don't know what I was doing wrong, now I am getting correct results
________________________________
De: wien-boun...@zeus.theochem.tuwien.ac.at
<wien-boun...@zeus.theochem.tuwien.ac.at> en nombre de delamora
<delam...@unam.mx>
Enviado: viernes, 02 de mayo de 2014 12:52 p.m.
Para: wien@zeus.theochem.tuwien.ac.at
Asunto: [Wien] Plasma frequency 'up' 'dn'
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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