Re: [Wien] effective mass calculation using mstar

[Burhan Ahmed]

No
On Thu, 7 Dec, 2023, 12:52 am Rubel, Oleg,  wrote:

> Did the archive include the bi2se3.mommat2up file?
>
> > On Dec 6, 2023, at 1:40 PM, Burhan Ahmed  wrote:
> >
> > Caution: External email.
> >
> >  bi2se3.tar.gz
>
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Re: [Wien] effective mass calculation using mstar

[Rubel, Oleg]

Did the archive include the bi2se3.mommat2up file?

> On Dec 6, 2023, at 1:40 PM, Burhan Ahmed  wrote:
> 
> Caution: External email.
> 
>  bi2se3.tar.gz

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Re: [Wien] effective mass calculation using mstar

[Burhan Ahmed]

 bi2se3.tar.gz


On Wed, Dec 6, 2023 at 7:24 PM Rubel, Oleg  wrote:

> Hi Burhan,
>
> It would be better if I could reproduce the error on my end. The easiest
> way would be to share a link to the tar.gz file of your complete case
> folder.
>
> Thanks
> Oleg
>
> P.S. Your email did not come through the mailing list (need to register?)
>
> > On Dec 6, 2023, at 7:08 AM, Rubel, Oleg  wrote:
> >
> > Caution: External email.
> >
> > Hi,
> >
> > thank you for the interest in mstar code! Please send your support
> request via WIEN2k mailing list for the benefit of other users.
> >
> > Best regards
> > 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
> > Tel: +1-905-525-9140, ext. 24094
> > Web: http://olegrubel.mcmaster.ca
> >
> >> On Dec 6, 2023, at 00:14, Burhan Ahmed  wrote:
> >>
> >> 
> >> Caution: External email.
> >>
> >> dear experts, I want to calculate the effective mass by mstar script. I
> did the steps mentioned in the article "Perturbation approach to ab initio
> effective mass calculations" by Oleg Rubel.
> >>
> >> All the steps did works fine for me but when I run the final " x mstar
> -up -settol 1.0e-5" , I got the error that dM is not finite. I tried with
> 1.0e-1...1.0e-6 but got the same error. What may be a possible solution of
> this?
> >>
> >> indrajit@Indrajit:~/Documents/bi2se3$ x mstar -up -settol 1.0e-5
> >>  Detected input arguments = 2
> >>  Input mommat file = ./bi2se3.mommat2up
> >>  Degeneracy tolerance dEtol = 1.0e-5 [Ha]
> >>  Confirming text-to-number conversion dEtol =  1.0E-05 [Ha]
> >>  The input file ./bi2se3.mommat2up was found.
> >>   number of lines in mommat file = 1276410
> >>  Entering the main loop...
> >>  ikpt =   1
> >>  n =   1
> >>  k =   3
> >>  m =   1
> >>  alpha =   1
> >>  beta =   1
> >>  pij(alpha,n,k) = (NaN,NaN)
> >>  pij(beta,k,m) = (NaN,NaN)
> >>  pij(beta,n,k) = (NaN,NaN)
> >>  pij(alpha,k,m) = (NaN,NaN)
> >>  dEij(n,k) =  4.6810001E-05
> >>  dEij(m,k) =  4.6810001E-05
> >>  dM =  (NaN,NaN)
> >>  dE =  -4.6810001E-05
> >>  p2 =  (NaN,NaN)
> >> Error: dM is not finite
> >> 0.232u 0.032s 0:00.26 100.0% 0+0k 0+32io 0pf+0w
> >>
> >>
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Re: [Wien] effective mass calculation using mstar

[Rubel, Oleg]

Hi Burhan,

It would be better if I could reproduce the error on my end. The easiest way 
would be to share a link to the tar.gz file of your complete case folder.

Thanks
Oleg

P.S. Your email did not come through the mailing list (need to register?)

> On Dec 6, 2023, at 7:08 AM, Rubel, Oleg  wrote:
> 
> Caution: External email.
> 
> Hi,
> 
> thank you for the interest in mstar code! Please send your support request 
> via WIEN2k mailing list for the benefit of other users.
> 
> Best regards 
> 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
> Tel: +1-905-525-9140, ext. 24094
> Web: http://olegrubel.mcmaster.ca
> 
>> On Dec 6, 2023, at 00:14, Burhan Ahmed  wrote:
>> 
>>  
>> Caution: External email.
>> 
>> dear experts, I want to calculate the effective mass by mstar script. I did 
>> the steps mentioned in the article "Perturbation approach to ab initio 
>> effective mass calculations" by Oleg Rubel. 
>> 
>> All the steps did works fine for me but when I run the final " x mstar -up 
>> -settol 1.0e-5" , I got the error that dM is not finite. I tried with 
>> 1.0e-1...1.0e-6 but got the same error. What may be a possible solution of 
>> this?
>> 
>> indrajit@Indrajit:~/Documents/bi2se3$ x mstar -up -settol 1.0e-5
>>  Detected input arguments = 2
>>  Input mommat file = ./bi2se3.mommat2up
>>  Degeneracy tolerance dEtol = 1.0e-5 [Ha]
>>  Confirming text-to-number conversion dEtol =  1.0E-05 [Ha]
>>  The input file ./bi2se3.mommat2up was found.
>>   number of lines in mommat file = 1276410
>>  Entering the main loop...
>>  ikpt =   1
>>  n =   1
>>  k =   3
>>  m =   1
>>  alpha =   1
>>  beta =   1
>>  pij(alpha,n,k) = (NaN,NaN)
>>  pij(beta,k,m) = (NaN,NaN)
>>  pij(beta,n,k) = (NaN,NaN)
>>  pij(alpha,k,m) = (NaN,NaN)
>>  dEij(n,k) =  4.6810001E-05
>>  dEij(m,k) =  4.6810001E-05
>>  dM =  (NaN,NaN)
>>  dE =  -4.6810001E-05
>>  p2 =  (NaN,NaN)
>> Error: dM is not finite
>> 0.232u 0.032s 0:00.26 100.0% 0+0k 0+32io 0pf+0w
>> 
>> 
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Re: [Wien] effective mass calculation using mstar

[Rubel, Oleg]

Hi,


thank you for the interest in mstar code! Please send your support request via WIEN2k mailing list for the benefit of other users.


Best regards 
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
Tel: +1-905-525-9140, ext. 24094
Web: http://olegrubel.mcmaster.ca

On Dec 6, 2023, at 00:14, Burhan Ahmed  wrote:










Caution:
External email. 






dear experts, I want to calculate the effective mass by mstar script. I did the steps
 mentioned in the article "Perturbation approach to
ab initio
effective mass calculations"
by Oleg Rubel. 


All the steps did works fine for me but when I run the final " x mstar -up -settol 1.0e-5" , I got the error that dM is not finite. I tried with 1.0e-1...1.0e-6
 but got the same error. What may be a possible solution of this?


indrajit@Indrajit:~/Documents/bi2se3$ x mstar -up -settol 1.0e-5
 Detected input arguments = 2
 Input mommat file = ./bi2se3.mommat2up
 Degeneracy tolerance dEtol = 1.0e-5 [Ha]
 Confirming text-to-number conversion dEtol =  1.0E-05 [Ha]
 The input file ./bi2se3.mommat2up was found.
  number of lines in mommat file = 1276410
 Entering the main loop...
 ikpt =           1
 n =           1
 k =           3
 m =           1
 alpha =           1
 beta =           1
 pij(alpha,n,k) = (NaN,NaN)
 pij(beta,k,m) = (NaN,NaN)
 pij(beta,n,k) = (NaN,NaN)
 pij(alpha,k,m) = (NaN,NaN)
 dEij(n,k) =  4.6810001E-05
 dEij(m,k) =  4.6810001E-05
 dM =  (NaN,NaN)
 dE =  -4.6810001E-05
 p2 =  (NaN,NaN)
Error: dM is not finite
0.232u 0.032s 0:00.26 100.0% 0+0k 0+32io 0pf+0w









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[Wien] effective mass calculation using mstar

[Burhan Ahmed]

dear experts, I want to calculate the effective mass by mstar script. I did the 
steps mentioned in the article "Perturbation approach to ab initio effective 
mass calculations" by Oleg Rubel.

All the steps did works fine for me but when I run the final " x mstar -up 
-settol 1.0e-5" , I got the error that dM is not finite. I tried with 
1.0e-1...1.0e-6 but got the same error. What may be a possible solution of this?

indrajit@Indrajit:~/Documents/bi2se3$ x mstar -up -settol 1.0e-5
 Detected input arguments = 2
 Input mommat file = ./bi2se3.mommat2up
 Degeneracy tolerance dEtol = 1.0e-5 [Ha]
 Confirming text-to-number conversion dEtol =  1.0E-05 [Ha]
 The input file ./bi2se3.mommat2up was found.
  number of lines in mommat file = 1276410
 Entering the main loop...
 ikpt =   1
 n =   1
 k =   3
 m =   1
 alpha =   1
 beta =   1
 pij(alpha,n,k) = (NaN,NaN)
 pij(beta,k,m) = (NaN,NaN)
 pij(beta,n,k) = (NaN,NaN)
 pij(alpha,k,m) = (NaN,NaN)
 dEij(n,k) =  4.6810001E-05
 dEij(m,k) =  4.6810001E-05
 dM =  (NaN,NaN)
 dE =  -4.6810001E-05
 p2 =  (NaN,NaN)
Error: dM is not finite
0.232u 0.032s 0:00.26 100.0% 0+0k 0+32io 0pf+0w


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Re: [Wien] Effective Mass of Hole calculation

[Gavin Abo]

The hole effective mass has a slightly different equation [ 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg11446.html 
].  Whether that is the cause of your problem, I don't know.



That electron effective mass parabolic approximation example [ 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16786.html 
] is for a simplistic case.  Effective mass calculations can be 
substantially more complex [ 
https://ecee.colorado.edu/~bart/book/effmass.htm , 
https://nanohub.org/groups/ece656_f13/File:Notes_on_Effective_Masses.pdf 
] where in a 3D structure there is the effective mass tensor [ 
http://folk.uio.no/ravi/FME2011/lectures/Lecture2-2-ravi_effectivemass.pdf 
, 
https://physics.bgu.ac.il/COURSES/Physics3A/2019A/LEC1/Lecture_7_Phys_3.pdf 
, 
https://s2.smu.edu/ee/smuphotonics/Gain/CoursePresentationFall03/Effective_Mass_Theory_July25-03.pdf 
].



Some other effective mass references that might be of interest:

https://www.nature.com/articles/s41524-017-0013-3
http://wien2k-algerien1970.blogspot.com/2017/11/how-to-calculate-effective-mass.html
https://joss.theoj.org/papers/10.21105/joss.00797
https://github.com/afonari/emc

https://docs.quantumatk.com/tutorials/effective_mass/effective_mass.html

http://faculty.missouri.edu/singhdj/transm.shtml


On 12/19/2019 6:56 AM, AJAY SINGH VERMA wrote:

Dear Sir,

I am calculating effective mass of electron using the procedure as 
provided in 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16786.html 
and I calculate electron effective mass. But when i follow the same 
procedure to calculate the hole effective mass the difference is very 
large with the references.


Is there any different procedure other then electron effective mass?
Thanks

Ajay Singh Verma


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[Wien] Effective Mass of Hole calculation

[AJAY SINGH VERMA]

Dear Sir,

I am calculating effective mass of electron using the procedure as provided in 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16786.html and 
I calculate electron effective mass. But when i follow the same procedure to 
calculate the hole effective mass the difference is very large with the 
references.

Is there any different procedure other then electron effective mass?
Thanks

Ajay Singh Verma
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Re: [Wien] Effective mass calculation

[Gavin Abo]

Instead of plotting E [eV] vs k^2 [(2*pi/angstrom)^2], have you tried 
plotting E [J] vs k [pi/m]?


Take for example the plot at:

http://www.nextnano.com/nextnano3/images/tutorial/2Deffective_mass_vs_8x8kp/kz_dispersion_small.jpg

[ from http://www.nextnano.com/nextnano3/tutorial/2Dtutorial4.htm ]

Assume E has units of eV and k has units of pi/angstrom, such that:

k [pi/angstrom]     E [eV]
0    0.10707
0.005    0.108491642
0.01    0.112756567
0.015    0.119864776
0.02    0.129816269
0.025    0.142611045
0.03    0.158249104
0.035    0.176730448
0.04    0.198055075
0.045    0.22985
0.05    0.249234179
0.055    0.279088657
0.06    0.311786418
0.065    0.347327463
0.07    0.385711791

Use 1 angstrom = 10^-10 m [ 
https://en.wikipedia.org/wiki/%C3%85ngstr%C3%B6m ] to convert k from 
angstroms to meters and 1 eV = 1.602*10^-19 J to convert E from eV to 
Joules [ https://en.wikipedia.org/wiki/Electronvolt ], such that:


k [pi/m]    E [J]
0.00E+00    1.71526E-20
5.00E+07    1.73804E-20
1.00E+08    1.80636E-20
1.50E+08    1.92023E-20
2.00E+08    2.07966E-20
2.50E+08    2.28463E-20
3.00E+08    2.53515E-20
3.50E+08    2.83122E-20
4.00E+08    3.17284E-20
4.50E+08    3.56001E-20
5.00E+08    3.99273E-20
5.50E+08    4.471E-20
6.00E+08    4.99482E-20
6.50E+08    5.56419E-20
7.00E+08    6.1791E-20

For example in Excel, plot the E [J] vs k [pi/m] values, add a 
Polynomial Trendline, and Display the Equation on chart [ 
http://www.statisticshowto.com/excel-multiple-regression/ ].


This should give you a polynomial fit equation:

y = 9E-38*x^2 + 2E-20

The above is a second order polynomial equation of the form [ 
https://en.wikipedia.org/wiki/Quadratic_function ]:


y = A*x^2 + B*x + C

where A = 9E-38, B = 0, and C = 2E-20.

Note that the y is the fitted energy on the y-axis and x is the k of x-axis:

E = 9E-38*k^2 + 2E-20

Use calculus to get the second derivative of E:

d^2 E / dk^2 = 2*A = 9E-38

hbar = 1.05*10^-34 J*s [ https://en.wikipedia.org/wiki/Planck_constant ]

me = 9.11*10^-31 [ https://en.wikipedia.org/wiki/Electron_rest_mass ]

Using the effective mass relation [ https://arxiv.org/abs/1605.01428v2 
(equation 4)]:


m*=hbar^2/(2*A)

m*=[(1.05*10^-34)^2/(2*9E-38)]/(9.11*10^-31) = 0.067*me

On 11/15/2017 8:47 PM, Marcelo Barbosa wrote:

Dear Sirs,

I’m having some trouble calculating the effective mass using the 
results from the band structure, so I’m going to explain the procedure 
that I tried.


First I compared the band structure with previous simulations and 
experimental results and it is correct.
Looking into the file case.spaghetti_ene, I can confirm that the 
k-points are in units of 2*pi/bohr (as explained in 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg05273.html).
Therefore, in order to fit the curve to the parabolic function E = 
hbar^2 * k^2 / (2 * m) to get the value of m, I transformed the 4th 
column from Bohr to Angstrom by multiplying it by 1.8897259886, 
squared it and subtracted to the 5th column the energy value at k=0 to 
have E(k=0) = 0.
If I plot the resulting E vs k^2, I get a straight line for the first 
few points and so I calculate the slope in that range, which is around 
9.9.
Then, using the relation m = hbar^2 / (2 * slope), using hbar in units 
of eV.s I calculate the effective mass.
The result I get is 0.024*me when I was expecting to get something 
around 0.28*me, so I’m wrong in one order of magnitude.

Could you please help me understand what I’m doing wrong?

Best regards,
Marcelo

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[Wien] Effective mass calculation

[Marcelo Barbosa]

Dear Sirs,

I’m having some trouble calculating the effective mass using the results from 
the band structure, so I’m going to explain the procedure that I tried.

First I compared the band structure with previous simulations and experimental 
results and it is correct.
Looking into the file case.spaghetti_ene, I can confirm that the k-points are 
in units of 2*pi/bohr (as explained in 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg05273.html 
).
Therefore, in order to fit the curve to the parabolic function E = hbar^2 * k^2 
/ (2 * m) to get the value of m, I transformed the 4th column from Bohr to 
Angstrom by multiplying it by 1.8897259886, squared it and subtracted to the 
5th column the energy value at k=0 to have E(k=0) = 0.
If I plot the resulting E vs k^2, I get a straight line for the first few 
points and so I calculate the slope in that range, which is around 9.9.
Then, using the relation m = hbar^2 / (2 * slope), using hbar in units of eV.s 
I calculate the effective mass.
The result I get is 0.024*me when I was expecting to get something around 
0.28*me, so I’m wrong in one order of magnitude.
Could you please help me understand what I’m doing wrong?

Best regards,
Marcelo

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Re: [Wien] Effective mass

[Luis Ogando]

Hi Fatima,

   Trying different numbers of points around H means that you will be
changing the delta_K you take to fit the parabola.
   Besides this, you must also try a band structure with more K_points. Fix
the delta_K and see how the effective mass changes with the number of
points inside the range. As I said, choosing the suitable delta_K and its
number of points may be a hard task.
   Keep in mind that fitting three points will give you a perfect but
probably meaningless parabola.
   Good luck,
  Luis
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Re: [Wien] Effective mass

[fatima DFT]

Thank you very much Luis for suggestion.

I got the point just correct me. I enlarged the band structure near VBM and
I see here I have a sharp parabola like shape
*https://sites.google.com/site/dftfatima5/letter/mailing-list-queries/fatima.bands.agr*


So,
I need to take only very few k-points (3-4 both side near the H-point).

Is it the correct way?

Warm regards
Fatima

On Wed, May 3, 2017 at 5:13 PM, Luis Ogando  wrote:

> Hi Fatima,
>
>The effective mass approximation works near the band extrema (maxima
> and minima). You have to choose some points around them and fit the
> parabola. Try different number of points (distances from the maximum or
> minimum) and check the consistency of the calculated effective mass.
>Some times, it is hard to get this consistency. Experimental values may
> help (if they exist).
>All the best,
> Luis
>
>
> 2017-05-03 7:37 GMT-03:00 fatima DFT :
>
>> Dear Wien2k Users,
>> From the band structure attached in below link I can calculate the
>> electron effective mass using parabola fitting but I do not know how to
>> calculate the hole effective mass as the shape of the VBM is not parabolic.
>> I wonder if someone from the mailing list could help me.
>>
>> https://sites.google.com/site/dftfatima5/letter/mailing-list
>> -queries/pbe_R.bands.agr?attredirects=0&d=1
>>
>> Warm Regards
>> Fatima
>>
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Re: [Wien] effective mass calculation from electronic band structure

[Fecher, Gerhard]

for this purpose I made my own k-lists by hand
and used the energies from the band structure (case.spaghetti_ene);
principally one can also use the case.energy files if one has a proper k-list.
What to use may depend on the format you like to have for the method you use to 
analyse the E(k) dependence.
(I did the analysis using Origin (checked also by MapleV))
Codes for second order derrivatives may be found in Numerical Recipes for 
Fortran or other books on numerical mathematics.

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden

Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Krishnaveni. 
S [sarathyv...@gmail.com]
Gesendet: Dienstag, 28. März 2017 15:15
An: wien@zeus.theochem.tuwien.ac.at
Betreff: [Wien] effective mass calculation from electronic band structure

Dear wien 2k users ,
Greetings .
I am working on Heusler alloys for thermoelectric applications . During 
literature survey  I read a journal
Phys. Status Solidi A, 1–16 (2015) / DOI 10.1002/pssa.201532595.Gerhard H. 
Fecher.
In this paper author has calculated effective mass for ZrNiSn. in different 
directions of Brillouin zone from dispersion curve.
My doubt is that which output file I should check for corresponding value of 
Energy and momentum i.e k points.
Thanks all in advance.

--
Thanks and regards

Krishnaveni Parthasarathy
8939675012
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[Wien] effective mass calculation from electronic band structure

[Krishnaveni. S]

Dear wien 2k users ,
Greetings .
I am working on Heusler alloys for thermoelectric applications . During
literature survey  I read a journal
Phys. Status Solidi A, 1–16 (2015) / DOI 10.1002/pssa.201532595.Gerhard H.
Fecher.
In this paper author has calculated effective mass for ZrNiSn. in different
directions of Brillouin zone from dispersion curve.
My doubt is that which output file I should check for corresponding value
of Energy and momentum i.e k points.
Thanks all in advance.

-- 
Thanks and regards

Krishnaveni Parthasarathy
8939675012
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Re: [Wien] effective mass

[Muhammad Sajjad]

By fitting band structure data (vbm and CBM).

On Sunday, 30 October 2016, boudiaf khadidja 
wrote:

> how can i do the  effective mass "m* e  m*h" calculation?, plz.
>


-- 
Kind Regards
Muhammad Sajjad
Post Doctoral Fellow
KAUST, KSA.
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[Wien] effective mass

[boudiaf khadidja]

how can i do the  effective mass "m* e  m*h" calculation?, plz.
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Re: [Wien] Effective mass

[mourad boujnah]

Dear Wien2k users,

I have installed Wien2k_13  and i want to calculate the effective mass from
Wien2k code and Thank you for your help.

Cordially


2014-03-07 21:52 GMT+00:00 mourad boujnah :

> Dear Wien2k users,
>
> I have installed Wien2k_13  and i want to calculate the effective mass
> from Wien2k code and Thank you for your help.
>
> Cordially
>
> --
> Mourad BOUJNAH
> PhD Student in laboratory of magnetism and physics of high energy
> Faculty of Sciences in Rabat - Morocco
> Tel: *+212 **677316706*
> Email:
> *boujnah.mou...@gmail.com **"Research is to see
> what everybody else has seen, and to think what nobody else has thought"*
>



-- 
Mourad BOUJNAH
PhD Student in laboratory of magnetism and physics of high energy
Faculty of Sciences in Rabat - Morocco
Tel: *+212 **677316706*
Email:
*boujnah.mou...@gmail.com **"Research is to see
what everybody else has seen, and to think what nobody else has thought"*
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[Wien] Effective mass

[mourad boujnah]

Dear Wien2k users,

I have installed Wien2k_13  and i want to calculate the effective mass from
Wien2k code and Thank you for your help.

Cordially

-- 
Mourad BOUJNAH
PhD Student in laboratory of magnetism and physics of high energy
Faculty of Sciences in Rabat - Morocco
Tel: *+212 **677316706*
Email:
*boujnah.mou...@gmail.com **"Research is to see
what everybody else has seen, and to think what nobody else has thought"*
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