[Wien] reg: dHvA affect

Wed Aug 22 16:26:41 CEST 2012

Dear Swetarekha Ram,

Because you selected "Maximum distance (fraction of RUC side length)
between average coordinates for orbit averaging: 0.05 for default = 5%
of RUC side lengths," the multiple copies you found are probably
different versions of the same orbit located in different parts of the
Reciprocal Unit Cell (RUC). If this is the case, looking in the
results_short.out file should reveal that the different copies have
different listed "RUC avg coords" (by at least 5%).

If you don't care about the location of the orbits, you can just set
"Maximum distance (fraction of RUC side length) between average
coordinates for orbit averaging" to 1, so that it will average
together orbits from anywhere in the RUC (as long as they satisfy the
"Maximum fractional diff. between orbit freqs. for averaging"
criterion).

A few other suggestions:

- As Jianxin Zhu mentioned, make sure you are using the latest version
of SKEAF (1.3.0 r149), since it has some important improvements and
bug fixes.

- The README-forSKEAF.txt file included with the SKEAF package may
help to explain some details further, especially the "4. PROGRAM
USAGE" and "5. CHECKING OUTPUT" sections.

Best regards,

Patrick Rourke

> Message: 4
> Date: Sun, 19 Aug 2012 19:15:34 +0530
> From: Swetarekha Ram <swetarekharam at gmail.com>
> Subject: [Wien] reg: dHvA
> To: wien-owner at zeus.theochem.tuwien.ac.at,
>         wien at zeus.theochem.tuwien.ac.at
> Message-ID:
>         <CAFsnUVba9CZJv=VooXqoQ53RL5HGoK2mktWB-A0Q3m=FVoRYyA at mail.gmail.com>
> Content-Type: text/plain; charset="windows-1252"
>
> 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 ?
>
> 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,
> Dept. of Physics,
> IIT Hyderabad.
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> ------------------------------
>
> Message: 5
> Date: Sun, 19 Aug 2012 19:26:07 +0530
> From: Swetarekha Ram <swetarekharam at gmail.com>
> Subject: [Wien] reg: dHvA affect
> To: wien at zeus.theochem.tuwien.ac.at
> Message-ID:
>         <CAFsnUVY_E7MZZYZ902b1JtHNGx63stQowrop=-_EV_XdYUY2cw at mail.gmail.com>
> Content-Type: text/plain; charset="windows-1252"
>
>>
>> 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
>
>
>
> 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,
> -------------- next part --------------
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>
> ------------------------------
>
> Message: 6
> Date: Sun, 19 Aug 2012 15:44:10 +0000
> From: "Zhu, Jianxin" <jxzhu at lanl.gov>
> Subject: Re: [Wien] reg: dHvA affect
> To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
> Message-ID:
>         <1A9F0F275F0DE54BA1FBF55D068937C72406F62D at ECS-EXG-P-MB05.win.lanl.gov>
> Content-Type: text/plain; charset="windows-1252"
>
> Hi,
>
> Are you using the latest version of the code?
>
> Jianxin