[Wien] Berrypi Error

Dear Prof. Peter Blaha and Prof. Oleg Rubel, hope this email finds you in good health and spirits. I am reaching out to respectfully report a technical challenge we recently encountered in our Wien2k calculations using BerrypI, and to share the solution we found in hopes that it might be helpful.

Re: [Wien] MMINT

alized, hence more in the > > interstitial. > > > > -- > > Professor Laurence Marks > > Department of Materials Science and Engineering, Northwestern University > > www.numis.northwestern.edu <http://www.numis.northwestern.edu> > > "Research is to se

Re: [Wien] MMINT

Professor Laurence Marks > > Department of Materials Science and Engineering, Northwestern > > University > > www.numis.northwestern.edu [1] > > "Research is to see what everybody else has seen, and to think what > > nobody else has thought" Albe

[Wien] MMINT

? Best Regards, Shahrbano Rahimi ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

Re: [Wien] wrap

1.760570e-01] > Tot. spin polariz.=Pion+Pel (C/m2) sp(1) [-8.359656e-14, 1.097293e-13, > 2.264190e-01] > > --- > TOTAL POLARIZATION (C/m2) both [-8.359656e-14, 1.097293e-13, > 2.264190e-01] > > =

[Wien] wrap

Dear Prof. Rubel Oleg and WIEN2k users, I have a general question concerning Berry phase calculations. Would you, please, let me know that in the BerryPI package whether only the ionic and electronic parts of the phase are wrapped into the [-pi, pi] or the total phase is also wrapped into this

[Wien] WIEN2WANNIER

Dear all, Is the following version of the Wannier90 interfaced to the Wien2k by the WIEN2WANNIER? https://iopscience.iop.org/article/10.1088/1361-648X/ab51ff/meta Thank you for your kind attention to this matter. Best Regards, Shahrbano Rahimi ___ Wien