Hii, Please correct ndx3 to nqx3. Best wishes Rekha
On Sat, Jul 4, 2020, 07:07 Antoine Jay <a...@laas.fr> wrote: > Dear all, > I would like to plot the band structure obtained with HSE. > I try the trick proposed by Lorenzo: adding the K points I want to plot > with weight 0 after the standard list of k points, > but I get the error "wrong EXX q grid". > > Note that the first part of the list corresponds to an automatic 5 5 3 0 0 > 0 mesh, and that adding nqx1=5, nqx2=5, ndx3=3 > CRASHs with "k + q is not an S*k" > > Is it possible to overcome this issue? > > > Best regards, > > Antoine Jay > LAAS CNRS, Toulouse France > > > The input file: > > &system > ibrav = 4, > celldm(1) = 6.09308327 > celldm(3) = 1.62987734 > nat = 4, > ntyp = 2, > ecutwfc = 50.0, > nbnd = 25 > input_DFT = 'HSE' > exx_fraction = 0.33 > / > &electrons > conv_thr = 1.0d-10 > / > ATOMIC_SPECIES > N 14.0067 N.pbe-n-kjpaw_psl.1.0.0.UPF !faster with NC > Ga 69.723 Ga.pbe-dn-kjpaw_psl.1.0.0.UPF !faster with NC > ATOMIC_POSITIONS (crystal) > Ga 0.0000000000 0.0000000000 0.0000000000 > Ga 0.6666666667 0.3333333333 0.5000000000 > N 0.0000000000 0.0000000000 0.3762844446 > N 0.6666666667 0.3333333333 0.8762844446 > K_POINTS > 21 > 0.0000000 0.0000000 0.0000000 0.0266667 ! corresponds to 553000 > 0.0000000 0.0000000 0.2045144 0.0533333 > 0.0000000 0.2309401 0.0000000 0.1600000 > 0.0000000 0.2309401 0.2045144 0.3200000 > 0.0000000 0.4618802 0.0000000 0.1600000 > 0.0000000 0.4618802 0.2045144 0.3200000 > 0.2000000 0.3464102 0.0000000 0.1600000 > 0.2000000 0.3464102 0.2045144 0.3200000 > 0.2000000 0.5773503 0.0000000 0.1600000 > 0.2000000 0.5773503 0.2045144 0.3200000 > 0.0000000 0.0000000 0.3067716 0.0 ! What I want to plot > 0.0500000 0.0288675 0.3067716 0.0 > 0.1000000 0.0577350 0.3067716 0.0 > 0.1500000 0.0866025 0.3067716 0.0 > 0.2000000 0.1154701 0.3067716 0.0 > 0.2500000 0.1443376 0.3067716 0.0 > 0.3000000 0.1732051 0.3067716 0.0 > 0.3500000 0.2020726 0.3067716 0.0 > 0.4000000 0.2309401 0.3067716 0.0 > 0.4500000 0.2598076 0.3067716 0.0 > 0.5000000 0.2886751 0.3067716 0.0 > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users
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