Re: [Wien] effective mass calculation using mstar

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 > > ___ > Wien mailing list >

Re: [Wien] effective mass calculation using mstar

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 ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at

Re: [Wien] effective mass calculation using mstar

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

Re: [Wien] effective mass calculation using mstar

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

Re: [Wien] effective mass calculation using mstar

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

[Wien] effective mass calculation using mstar

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

Re: [Wien] Effective mass calculation

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

[Wien] Effective mass calculation

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

Re: [Wien] effective mass calculation from electronic band structure

87 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 struc

[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