Dear Rekha, This is not the problem, I really write nqx1=5, nqx2=5, nqx3=3.
Any idea? Regards, Antoine Jay Le Samedi, Juillet 04, 2020 05:37 CEST, rekha sharma <[email protected]> a écrit: Hii,Please correct ndx3 to nqx3. Best wishesRekha On Sat, Jul 4, 2020, 07:07 Antoine Jay <[email protected]> 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 [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
_______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
