I had this problem before and the solution was to choose the number of divisions between high-symmetry points proportional to their lengths. So if G-X is the longest in BZ, the number of divisions for G-X would be the largest. QE gurus may know why this happens but I don’t.
Cheers, Vahid Vahid Askarpour Department of physics and atmospheric science Dalhousie University Halifax, NS CANADA On Aug 11, 2024, at 11:00 AM, wangzongyi via users <[email protected]> wrote: CAUTION: The Sender of this email is not from within Dalhousie. Dear all I am trying to calculate the band structure of Bi2Se3 in the procession below: 1.mpirun -np $SLURM_NTASKS pw.x < scf.in > scf.out 2.mpirun -np $SLURM_NTASKS pw.x < bands.in > bands.out 3.mpirun -np $SLURM_NTASKS bands.x < pp.bands.in > pp.bands.out However, after I finished this procession, the pp.bands.out file showed me the following information: high-symmetry point: 0.0000 0.0000 0.0000 x coordinate 0.0000 high-symmetry point: 0.0000 0.0000 0.2167 x coordinate 0.2167 high-symmetry point: 0.0000-0.5774 0.1445 x coordinate 0.2167 high-symmetry point: 0.0000 0.0000 0.0000 x coordinate 0.8119 high-symmetry point: -0.5000-0.2887 0.0722 x coordinate 1.3937 It is difficult for me to understand why the x coordinate of the second point and the third point turned out to be same. I am wondering whether I have made any error in my bands.in file . The bands.in file is shown in the following lines. It is worth to mention that even if I change the number before !L from 20 to 1, the second and the third coordinate are still the same. &CONTROL calculation = 'bands' etot_conv_thr = 5.0000000000d-05 forc_conv_thr = 1.0000000000d-04 outdir = './out/' prefix = 'Bi2Se3' pseudo_dir = '../pseudo/' tprnfor = .true. tstress = .true. verbosity = 'high' / &SYSTEM degauss = 1.4699723600d-02 ecutrho = 3.6000000000d+02 ecutwfc = 4.5000000000d+01 ibrav = 0 nat = 5 nosym = .true. ntyp = 2 nbnd = 120 occupations = 'smearing' smearing = 'cold' noncolin = .true. lspinorb = .true. starting_magnetization(1) = 0.0d0 starting_magnetization(2) = 0.0d0 / &ELECTRONS conv_thr = 1.0000000000d-09 electron_maxstep = 80 mixing_beta = 4.0000000000d-01 / ATOMIC_SPECIES Bi 208.9804 Bi.NC.FR.PBEsol.stringent.UPF Se 78.96 Se.NC.FR.PBEsol.stringent.UPF ATOMIC_POSITIONS crystal Bi 0.3990000000 0.3990000000 0.6970000000 Bi 0.6010000000 0.6010000000 0.3030000000 Se -0.0000000000 -0.0000000000 0.5000000000 Se 0.2060000000 0.2060000000 0.1180000000 Se 0.7940000000 0.7940000000 0.8820000000 K_POINTS crystal_b 5 0.00000 0.00000 0.0000 50 !G 0.00000 0.00000 0.5000 20 !Z 0.50000 0.50000 0.0000 50 !F 0.00000 0.00000 0.0000 50 !G 0.50000 0.00000 0.0000 20 !L CELL_PARAMETERS angstrom -2.0690000000 -3.5836140000 0.0000000000 2.0690000000 -3.5836140000 0.0000000000 0.0000000000 2.3890750000 9.5466670000 And my pp.bands.in file is in the following lines, I wish you could look through it, too. &BANDS outdir = './out' prefix = 'Bi2Se3' filband = 'Bi2Se3_prim.dat' / I don't know what problem lead to this error coordinate. Could you please help me? Thank you very much! Zongyi Wang _______________________________________________ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu<http://www.max-centre.eu/>) users mailing list [email protected]<mailto:[email protected]> https://lists.quantum-espresso.org/mailman/listinfo/users
_______________________________________________ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
