I am no expert but try nosym=.true. Cheers, Vahid
Vahid Askarpour Department of Physics and Atmospheric Science Dalhousie University Halifax, NS CANADA > On Sep 28, 2024, at 9:26 AM, [email protected] wrote: > > Dear experts > I am using QE to generate .nnkp file for Wannier90 calculation. However, I > met some problem. > I did my calculation in the following procedures > > mpirun -np 32 pw.x < scf.in > scf.out > mpirun -np 32 pw.x < nscf.in > nscf.out > srun --mpi=pmi2 wannier90.x -pp VSe2 > mpirun -np 1 pw2wannier90.x < pw2wan.in > pw2wan.out > > When I finished the forth step, the program shows the following error: > > Something wrong! > > numk= 864 iknum= 3558 > > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > > Error in routine pw2wannier90 (864): > > Wrong number of k-points > > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > > I don't know what happened , my nscf.in file is shown in the following > lines > > &CONTROL > calculation = 'scf' > etot_conv_thr = 3.0000000000d-05 > forc_conv_thr = 1.0000000000d-04 > outdir = './out/' > prefix = 'VSe2' > pseudo_dir = '../pseudo/' > tprnfor = .true. > tstress = .true. > verbosity = 'high' > / > &SYSTEM > degauss = 1.4699723600d-02 > ecutrho = 4.8000000000d+02 > ecutwfc = 5.5000000000d+01 > ibrav = 0 > nat = 3 > nbnd=50 > nosym = .false. > ntyp = 2 > occupations = 'smearing' > smearing = 'cold' > / > &ELECTRONS > conv_thr = 6.0000000000d-10 > electron_maxstep = 80 > mixing_beta = 4.0000000000d-01 > / > ATOMIC_SPECIES > Se 78.96 Se.pbe-dn-rrkjus_psl.1.0.0.UPF > V 50.9415 V.pbe-spnl-rrkjus_psl.1.0.0.UPF > ATOMIC_POSITIONS crystal > V 0.0000000000 0.0000000000 0.0000000000 > Se 0.6666700000 0.3333300000 0.74836601 > Se 0.3333300000 0.6666700000 0.25163399 > K_POINTS crystal > 864 > 0.00000000 0.00000000 0.00000000 1.157407e-03 > (the following lines about K points is hidden since it is wordy) > CELL_PARAMETERS angstrom > 3.2400000000 0.0000000000 0.0000000000 > -1.6200000000 2.8059223083 0.0000000000 > 0.0000000000 0.0000000000 6.1200000000 > > and my VSe2.win <http://vse2.win/> file is written as: > > > num_wann = 11 > num_bands = 50 > > dis_num_iter=1000 > num_iter=0 > iprint=2 > > !min of outer window > dis_win_min = 5 > dis_win_max = 15 > > !inner - > dis_froz_min = 5 > dis_froz_max = 15 > !hr_plot =.true. > write_hr=.true. > > begin atoms_frac > V 0.0000000000 0.0000000000 0.0000000000 > Se 0.6666700000 0.3333300000 0.74836601 > Se 0.3333300000 0.6666700000 0.25163399 > end atoms_frac > > guiding_centres = .true. > > begin projections > V : d > Se : p > end projections > > bands_plot = .true. > > Begin Kpoint_Path > G 0.00000 0.00000 0.00000 M 0.00000 0.50000 0.00000 > M 0.00000 0.50000 0.00000 K -0.33333 0.66667 0.00000 > K -0.33333 0.66667 0.00000 G 0.00000 0.00000 0.00000 > G 0.00000 0.00000 0.00000 A 0.00000 0.00000 0.50000 > A 0.00000 0.00000 0.50000 L 0.00000 0.50000 0.50000 > L 0.00000 0.50000 0.50000 H -0.33333 0.66667 0.50000 > H -0.33333 0.66667 0.50000 A 0.00000 0.00000 0.50000 > End Kpoint_Path > > begin unit_cell_cart > 3.2400000000 0.0000000000 0.0000000000 > -1.6200000000 2.8059223083 0.0000000000 > 0.0000000000 0.0000000000 6.1200000000 > end unit_cell_cart > > mp_grid : 12 12 6 > > begin kpoints > 0.00000000 0.00000000 0.00000000 > (I omitted the following k points since it occupied too many place) > end kpoints > > Which parameter(s) is wrong? Could you please tell me where should I adjust? > > Thank you very much! > > Zongyi Wang > > > _______________________________________________ > Wannier mailing list > [email protected] <mailto:[email protected]> > https://lists.quantum-espresso.org/mailman/listinfo/wannier
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