[Wien] Plasma frequency 'up' 'dn'

[delamora]

I don't know what I was doing wrong, now I am getting correct results

________________________________
De: wien-bounces at zeus.theochem.tuwien.ac.at <wien-bounces at zeus.theochem.tuwien.ac.at> en nombre de delamora <delamora at unam.mx>
Enviado: viernes, 02 de mayo de 2014 12:52 p.m.
Para: wien at 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!

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20140502/d3ebd856/attachment-0001.htm>