[Wien] reg: dHvA affect

[Zhu, Jianxin]

Hi,

Are you using the latest version of the code?

Jianxin

From: Swetarekha Ram <swetarekharam at gmail.com<mailto:swetarekharam at gmail.com>>
Reply-To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at<mailto:wien at zeus.theochem.tuwien.ac.at>>
Date: Sun, 19 Aug 2012 19:26:07 +0530
To: <wien at zeus.theochem.tuwien.ac.at<mailto:wien at zeus.theochem.tuwien.ac.at>>
Subject: [Wien] reg: dHvA affect

Dear WIEN2k users,


             I am trying to use the SKEAF programme to calculate the de Haas–van Alphen
frequencies from the band energy. I tried to explore the dHvA frequency. But  I have
some doubt.

My system is cubic system.

What actually I did:

1.Reading data from the bxsf file.

2. Number of interpolated k-points per single new cell side : 100

3. H-vector: a

4. Minimum allowed extremal Fermi surface : 0 (to allow all extremal frequencies)

5. set the parameters used for determining which orbits are multiple copies of one another and
therefore should be averaged together: 0.01 (for default = 1%)

6. Maximum distance (fraction of RUC side length) between average coordinates for orbit averaging:
0.05 for default = 5% of RUC side lengths

7. Allow extremal orbits located near super-cell walls: n (no)

After this I got the output as below :
But I did not understand why it is repeating  the results, and what is my actual
frequency ?
Theta(deg),Phi(deg),Freq(kT),mstar(me),Curv(kTA2),Type(+e-h),NumOrbCopy
0.000000, 90.000000, 8.106024E-02, 2.695113E-01, 2.948198E+01,-1.000, 48
0.000000, 90.000000, 8.106024E-02, 2.695113E-01, 2.948198E+01,-1.000, 48
0.000000, 90.000000, 8.106024E-02, 2.695113E-01, 2.948198E+01,-1.000, 48
0.000000, 90.000000, 8.106024E-02, 2.695113E-01, 2.948198E+01,-1.000, 48
0.000000, 90.000000, 8.106024E-02, 2.695113E-01, 2.948198E+01,-1.000, 48
0.000000, 90.000000, 8.106024E-02, 2.695113E-01, 2.948198E+01,-1.000, 48
0.000000, 90.000000, 8.106024E-02, 2.695113E-01, 2.948198E+01,-1.000, 48
0.000000, 90.000000, 8.106024E-02, 2.695113E-01, 2.948198E+01,-1.000, 48
0.000000, 90.000000, 4.482265E-01, 2.110453E-01, 2.391982E+01, 1.000, 36
0.000000, 90.000000, 4.482265E-01, 2.110453E-01, 2.391982E+01, 1.000, 36
0.000000, 90.000000, 4.482265E-01, 2.110453E-01, 2.391982E+01, 1.000, 36
0.000000, 90.000000, 4.482265E-01, 2.110453E-01, 2.391982E+01, 1.000, 36
0.000000, 90.000000, 4.482265E-01, 2.110453E-01, 2.391982E+01, 1.000, 36
0.000000, 90.000000, 4.482265E-01, 2.110453E-01, 2.391982E+01, 1.000, 36
0.000000, 90.000000, 4.482265E-01, 2.110453E-01, 2.391982E+01, 1.000, 36
0.000000, 90.000000, 4.482265E-01, 2.110453E-01, 2.391982E+01, 1.000, 36
0.000000, 90.000000, 1.198341E+00, 2.021696E-01, 3.241156E+01, 1.000, 36
0.000000, 90.000000, 2.711308E+00, 5.360993E-01, 3.452623E+00,-1.000, 36
0.000000, 90.000000, 2.819064E+00, 9.334585E-01, 5.781226E+02, 1.000, 12
0.000000, 90.000000, 3.196647E+00, 4.017080E-01, -8.835686E+01, 1.000, 27
0.000000, 90.000000, 5.510299E+00, 7.560004E-01, 6.851951E+02,-1.000, 12
0.000000, 90.000000, 6.176008E+00, 5.662643E-01, 1.599401E+02,-1.000, 27
[X]



Can any one explain more  details about this ?
Previously I sent the same but I did not get any reply still.
This time I am expecting some response.

Thanking you


--
Swetarekha Ram,
Research Scholar,


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