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 > Wien@z

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 http://zeus.theochem.tuwien.ac.at/mailman/listi

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 y

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 wro

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 W

[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 e