[Wien] RV: Bi almost cubic
Dear WIEN2k community, Its me again reporting something that does not seem correct; Bi is almost cubic, next to Po, the only element with a true simple cubic unit cell Bi unit cell parameters; R LATTICE,NONEQUIV.ATOMS: 1 MODE OF CALC=RELA unit=ang 8.591340 8.591340 22.415740 90.00 90.00120.00 ATOM -1: X=0.23592070 Y=0.23592070 Z=0.23592070 ATOM -1:X= 0.76407930 Y=0.76407930 Z=0.76407930 Bi1NPT= 781 R0=0.0500 RMT=2.5000 Z: 83.000 __ If XYZ => 0.25 the cell reduces to half and is almost a cube with a little distortion in the 111 direction with an angle of 90 => 87.54 What atracted me was that the compound almost has a gap at Ef, with the above structure XYZ=0.2359 but if this atomic position is moved towards XYZ=0.2359 => 0.25 the "gap" diminishes, but it does not disappear even at XYZ=0.2499 but if XYZ=0.25 then, as mentioned above, the cell is reduced and the "gap" disapears As can be seen, with XYZ=0.249 and 0.2499 the "gap" is almost the same, but adding 0.0001 it disappears My question is, why it disappears when the cells with XYZ=0.2499 and 0.25 are almost the same but with XYZ=0.25 the cel reduces, but still it should give the same DOS. Cheers Pablo Dos-Bi-Moved.pdf Description: Dos-Bi-Moved.pdf ___ 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] Symmetry adapted wanniers using wien to wannier interface
Dear Banhi, the current w2w interface does not create the .dmn file you need for the symmetry-adapted wannierization. We recently started a discussion about adding new features to w2w (the dmn file was on the list), but there is no timeline yet. 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 From: Wien On Behalf Of Banhi Chatterjee Sent: Wednesday, July 6, 2022 1:42 PM To: wien@zeus.theochem.tuwien.ac.at Subject: [Wien] Symmetry adapted wanniers using wien to wannier interface Dear users, I am interested in performing a symmetry adapted Wannierization using the keyword "site_symmetry=.true." in the .win file. However, this needs an additional input file seedname.dmn (in addition to the amn, and mmn files) which the wien2wannier interface (version 19.1) do not produce. Is there a way to do a symmetry adapted Wannier using the existing versions of Wien2k and wien2wannier codes? Thanks a lot for your reply. Regards Banhi -- Dr. Banhi Chatterjee Post-doctoral researcher Jozef stefan Institute, Ljubljana, Slovenia e-mail: mailto:banhi.chatter...@ijs.si mailto:banhi...@gmail.com ___ 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
[Wien] Symmetry adapted wanniers using wien to wannier interface
Dear users, I am interested in performing a symmetry adapted Wannierization using the keyword "site_symmetry=.true." in the .win file. However, this needs an additional input file seedname.dmn (in addition to the amn, and mmn files) which the wien2wannier interface (version 19.1) do not produce. Is there a way to do a symmetry adapted Wannier using the existing versions of Wien2k and wien2wannier codes? Thanks a lot for your reply. Regards Banhi -- Dr. Banhi Chatterjee Post-doctoral researcher Jozef stefan Institute, Ljubljana, Slovenia e-mail: banhi.chatter...@ijs.si banhi...@gmail.com___ 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
[Wien] Ab inition and DFT
Dears users Can someone please explain the difference between ab initio calculation and DFT. As I know , ab initio calculation is based on wave function without any empirical parameters . DFT is based on density of charge but it uses the empirical parameters (within Exchange-correlation potentiel PBE , GGA..). Is it correct ?. If it is correct , why some papers consider DFT as ab initio calculation. Thanks Best regards ___ 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
