Dear Wannier90 Developers,
I am using Quantum ESPRESSO 7.1 + Wannier90 to calculate monoclinic m-HfO₂ with
a non-orthogonal unit cell (ibrav=0). I followed the official user guide
Appendix A.1 to generate k-points with kmesh.pl, but I get a k-point 4 is wrong
error in pw2wannier90.
1. My QE nscf input (with nosym=.true., noinv=.true.)
&CONTROL calculation = 'nscf' restart_mode = 'from_scratch' outdir = './tmp'
pseudo_dir = './' prefix = 'hfo2_scf' wf_collect = .TRUE. / &SYSTEM ibrav = 0
nat = 12 ntyp = 2 ecutwfc = 80.0 ecutrho = 400.0 occupations = 'smearing'
smearing = 'gauss' degauss = 1.0D-9 nosym = .TRUE. noinv=.true. nbnd = 80 /
&ELECTRONS conv_thr = 1.0D-8 mixing_beta = 0.3 / ATOMIC_SPECIES Hf 178.49
Hf_ONCV_PBE-1.2.upf O 16.00 O_ONCV_PBE-1.2.upf CELL_PARAMETERS (angstrom)
5.0941750100 0.0000000000 0.0000000000 0.0000000000 5.1506447000 0.0000000000
-0.8761689831 0.0000000000 5.2029534928 ATOMIC_POSITIONS (crystal) O
0.5407102482 0.2743536413 0.0117443256 O 0.9267679105 0.8329482139 0.1581029835
Hf 0.2964816700 0.0449068930 0.2196121225 Hf 0.7253781402 0.5380476866
0.2802104172 O 0.0656911493 0.3147648608 0.3460114403 O 0.4500930639
0.7529668907 0.4845099501 O 0.5720354001 0.2449214857 0.5378973073 O
0.9373617380 0.6765659775 0.6446066286 Hf 0.2648245966 0.4657810453
0.7144970546 Hf 0.7129856771 0.9508095845 0.7838205843 O 0.0668449565
0.1562139360 0.8414187512 O 0.4441759530 0.7523384683 0.9964560835 K_POINTS
automatic 5 5 5 0 0 0
2. I generated k-points using kmesh.pl:
3. Error from pw2wannier90
Program PW2WANNIER v.7.1 starts on 1Jun2026 at 11:54:25
Reading xml data from directory: ./tmp/hfo2_scf.save/
- Real lattice is ok
- Reciprocal lattice is ok
Something wrong!
k-point 4 is wrong
0.000000000000000E+000 0.000000000000000E+000 0.587455761468897
0.000000000000000E+000 0.000000000000000E+000 -0.391637174312598
Error in routine pw2wannier90 (4):
problems with k-points
stopping ...
My key questions:
The official user guide Appendix A.1 says:
"We suggest to always use this utility (kmesh.pl) to generate the k grids".
But it does NOT mention that kmesh.pl is incompatible with non-orthogonal /
monoclinic lattices.
Why does this error happen?
If I MUST keep the begin kpoints block in my .win file (instead of only using
mp_grid), what is the correct, standard way to get the k-point list for a
non-orthogonal monoclinic system like m-HfO₂?
Should I extract k-points directly from QE output XML instead of using kmesh.pl?
Thank you very much for your help!
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