Yes, the k numbers in case.spaghetti_ene should always be in 2*pi/bohr.
As was stated in [1], if Ang numbers are inputted (into StructGen of
w2web), it is converted from Ang to bohr and stored always as a bohr
number in case.struct and an Ang flag is set (if that unit type was
selected in StructGen) in the file. The Ang flag in case.struct is for
StructGen, if the program sees the flag, then StructGen converts the
bohr number before StructGen displays it to you.
The energy numbers in case.spaghetti_ene, however, might not always be
in eV. If you look at page 194 in section "8.23.2 Input" of the WIEN2k
19.1 usersguide [2], there is "energy switch (1:Ry, 2:eV)" in
case.insp. So the energy might be in unit of Ry in case.spaghetti_ene
if that switch was set to 1.
[1]
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg05273.html
[2] http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf
On 12/25/2019 12:06 AM, Aamir Shafique wrote:
Dear Govin and Oleg,
Thank for your reply. The k path will be still in 2pi/bohr if I used
ang (for lattice parameter) as an input.
*With Best Regards, *
*Aamir Shafique
*
On Tue, Dec 24, 2019 at 8:37 PM Oleg Rubel <rub...@mcmaster.ca
<mailto:rub...@mcmaster.ca>> wrote:
I would recommend using the file 'case.spaghetti_ene'. It looks
like this
[rubel@gra-login1 case]$ head case.spaghetti_ene
bandindex: 1
-0.03869 0.00000 0.00000 0.00000 -35.66092
-0.03095 0.00000 0.00000 0.00774 -35.66093
-0.02321 0.00000 0.00000 0.01548 -35.66094
-0.01934 0.00000 0.00000 0.01935 -35.66094
-0.01548 0.00000 0.00000 0.02321 -35.66094
-0.01161 0.00000 0.00000 0.02708 -35.66095
-0.00967 0.00000 0.00000 0.02902 -35.66095
-0.00774 0.00000 0.00000 0.03095 -35.66095
-0.00580 0.00000 0.00000 0.03289 -35.66095
...
The column 4 is k along the path (units 2pi/bohr). The 5th column
is the
energy (eV) relative to the Fermi energy.
For fitting, follow Gavin's instructions (see recent posts). In
addition
to that, I suggest fitting data only within 30-40 meV from the band
extremum, which is roughly kT at the room temperature. Higher
energies
will not be slumped by charge carriers and thus are irrelevant. Some
bands can be quite non-parabolic. It is always good to have at
least 7
point for fitting and check if the 2nd order coefficient in the
polynomial changes if you increase the polynomial order to 4th order.
Good luck
Oleg
--
Oleg Rubel (PhD, PEng)
Department of Materials Science and Engineering
McMaster University
JHE 359, 1280 Main Street West, Hamilton, Ontario L8S 4L8, Canada
Email: rub...@mcmaster.ca <mailto:rub...@mcmaster.ca>
Tel: +1-905-525-9140, ext. 24094
Web: http://olegrubel.mcmaster.ca
--
Oleg Rubel (PhD, PEng)
Department of Materials Science and Engineering
McMaster University
JHE 359, 1280 Main Street West, Hamilton, Ontario L8S 4L8, Canada
Email: rub...@mcmaster.ca <mailto:rub...@mcmaster.ca>
Tel: +1-905-525-9140, ext. 24094
Web: http://olegrubel.mcmaster.ca
On 2019-Dec.-24 02:58, Aamir Shafique wrote:
> Hello,
> Hope you are well. I want to calculate the effective mass at high
> symmetry point but I am unable to find the Kpoint unit in band
structure
> whether it is 1/bohr or 1/ang.
>
> *With Best Regards, *
>
> *Aamir Shafique
> *
>
> *-----------------------------------------------------------------*
> *Postdoctoral fellow*
>
> *Physical Sciences and Engineering*
>
> *+****King Abdullah University of Science and Technology *
>
> Thuwal 23955, Saudia Arabia.
>
> (*Direct*- +966 54 5351602
>
> **Email* – aamir.shafi...@kaust.edu.sa
<mailto:aamir.shafi...@kaust.edu.sa> <mailto:ukkay...@hec.gov.pk
<mailto:ukkay...@hec.gov.pk>>
>
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