I usually do a self-consistent calculation before doing a ‘bands’ calculation.
Best, Vahid On Oct 27, 2025, at 2:24 AM, Abhijeet Jaysingrao kale ic39253 <[email protected]> wrote: CAUTION: The Sender of this email is not from within Dalhousie. Dear Wannier90 users, With QE version 7.2 and Wannier90 version 3.1.0., I am trying to reproduce Tutorial16-with qe<https://github.com/wannier-developers/wannier90/tree/develop/tutorials/tutorial16-withqe> results but I am unable to fit MLWFs with DFT bandstructure (see image attached). I have used the same input (except uncommenting bands_plot) files provided for MLWFs. For DFT bands, the following input is used. The DFT band output and MLWF output is also attached (I am using a multiplication factor of 0.967551854 for MLWF to compare with DFT bands). For pw.x: Silicon &control calculation = 'bands' restart_mode = 'from_scratch' prefix = 'si' tprnfor = .true. pseudo_dir = '../' outdir = './out' iprint = 2 / &system ibrav = 2 celldm(1) = 10.2 nat = 2 ntyp = 1 ecutwfc = 25.0 nbnd = 12 / &electrons conv_thr = 1.0d-12 diagonalization = 'cg' diago_full_acc = .true. / ATOMIC_SPECIES Si 28 Si.pbe-n-van.UPF ATOMIC_POSITIONS {crystal} Si -0.25 0.75 -0.25 Si 0.00 0.00 0.00 K_POINTS crystal_b 5 0.50000 0.50000 0.5000 30 !L 0.00000 0.00000 0.0000 30 !gG 0.50000 -0.50000 0.0000 30 !X 0.37500 -0.37500 0.0000 30 !K 0.00000 0.00000 0.0000 30 !gG For bands.x : !BANDSPP &BANDS outdir = './out' prefix = 'si' / Please help me point out the possible mistakes on my end. <Si_band.dat><Si_MLWFandDFT.png><bands.out.gnu>_______________________________________________ Wannier mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/wannier
_______________________________________________ Wannier mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/wannier
