Dear Burhan, Thank you for trying wcc.py.
Fig. 4 in https://doi.org/10.48550/arXiv.2303.16306 plots evolution of Wannier charge centers (bands 61-78 gives that total of 18 WCCs) stored in wcc.csv file (the sample is shown and discussed on page 6 of the preprint paper). You can compare your result with our wcc.csv available from https://zenodo.org/record/7761199 Your table listed below gives the total phase (essentially a sum of those 18 WCCs). Bi2Se3 is a centrosymmetric material and, thus, the total phase = 0. Therefore, this table is not useful here. But if you try a Chern insulator, the table should show a 2pi jump. For the speed of light you need to search older posts in the mailing list. I found suggestions there. I hope it will help Oleg > -----Original Message----- > From: Wien <wien-boun...@zeus.theochem.tuwien.ac.at> On Behalf Of > Burhan Ahmed > Sent: Wednesday, July 26, 2023 1:40 PM > To: wien@zeus.theochem.tuwien.ac.at > Subject: [Wien] Confirming Chern z2 topological invariants using BerryPhase > > Caution: External email. > > > Dear experts, I want to reproduce the results for the confirmation of Chern > and Z2 topological invariants as calculated in the manuscript “Software > implementation for calculating Chern and ℤ2 topological invariants of > crystalline solids with WIEN2k all-electron density functional package” by > Gomez, et. al. https://doi.org/10.48550/arXiv.2303.16306 (DOI: > 10.48550/arXiv.2303.16306). > > > > For this I have tried with the tutorial by Rubel available in > https://github.com/rubel75/BerryPI When I run the wcc.py in my case > directory (where I have done my PBE+SOC calculation) I got the following > results > > Total Berry phase on each Wislon loop for bands 61-78: > > ------------------------------------------------------ > > i k Phase wrap. Phase unwrap. > > (rad) (rad) > > ------------------------------------------------------ > > 1 [0.000, 0.000, ***] 56.549 0.000 > > 2 [0.000, 0.026, ***] 56.549 -0.000 > > 3 [0.000, 0.053, ***] 56.549 -0.000 > > 4 [0.000, 0.079, ***] 56.549 0.000 > > 5 [0.000, 0.105, ***] 56.549 0.000 > > 6 [0.000, 0.132, ***] 56.549 -0.000 > > 7 [0.000, 0.158, ***] 56.549 -0.000 > > 8 [0.000, 0.184, ***] 56.549 -0.000 > > 9 [0.000, 0.211, ***] 56.549 0.000 > > 10 [0.000, 0.237, ***] 56.549 -0.000 > > 11 [0.000, 0.263, ***] 56.549 0.000 > > 12 [0.000, 0.289, ***] 56.549 -0.000 > > 13 [0.000, 0.316, ***] 56.549 -0.000 > > 14 [0.000, 0.342, ***] 56.549 -0.000 > > 15 [0.000, 0.368, ***] 56.549 -0.000 > > 16 [0.000, 0.395, ***] 56.549 -0.000 > > 17 [0.000, 0.421, ***] 56.549 -0.000 > > 18 [0.000, 0.447, ***] 56.549 0.000 > > 19 [0.000, 0.474, ***] 56.549 0.000 > > 20 [0.000, 0.500, ***] 56.549 0.000 > > ------------------------------------------------------ > > Here "***" refer to the direction of the Wilson loop. > > > > Where the value of wrap. remains constant in my case. I don't know what the > mistake I have done. Also in the manuscript by Gomez and Rubel there is a plot > in Figure 4 (a,b,c,d). I want to know how to plot this graph (is it from .csv > file?). Also they have performed a reduce SOC calculation by increasing the > speed of light from 137 to 300. In which file/step we can change the value of > c. > > > > Dear experts if possible please upload a video tutorial my mentioning the > steps > on how to confirm Chern and Z2 topological invariants by Berryphse. It will be > a great help for the researchers. > > > > > > > > Regards > > Burhan Ahmed > > Research Scholar, AUS > > _______________________________________________ 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
