Dear Sir/Madam, After generating k points grid with open_grid.x, when i do pw2wan, i encounter an error like numk= 144 iknum= 38
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine pw2wannier90 (144): Wrong number of k-points The input file is attached here, &CONTROL calculation = 'scf' !etot_conv_thr = 1.0000000000d-05 !forc_conv_thr = 1.0000000000d-04 outdir = './out/' prefix = 'vse2' pseudo_dir = '/scratch/saransha/' !tprnfor = .true. !tstress = .true. verbosity = 'high' / &SYSTEM ibrav=4, celldm(1)=6.3780335403d0, celldm(3)=4.4442995932d0, nat=3, ntyp=2, nspin = 2 ecutwfc=50, ecutrho=400, Hubbard_U(1) = 2, lda_plus_u = .true., lda_plus_u_kind = 0, U_projection_type = 'ortho-atomic' occupations = 'smearing' smearing = 'gaussian' degauss=0.01d0, starting_magnetization(1) = 3.8461538462d-01 / &ELECTRONS conv_thr=1d-012, mixing_beta=0.7d0, / ATOMIC_SPECIES V 50.9415 V.pbe-spnl-kjpaw_psl.1.0.0.UPF Se 78.96 Se.pbe-n-kjpaw_psl.1.0.0.UPF ATOMIC_POSITIONS (crystal) V -0.0000000000 -0.0000000000 0.5000000952 Se 0.3333336793 0.6666673581 0.3937813351 Se 0.3333336782 0.6666673567 0.6062186649 K_POINTS automatic 12 12 1 0 0 0 Waiting for your kind response * * * D I S C L A I M E R * * * This e-mail may contain privileged information and is intended solely for the individual named. If you are not the named addressee you should not disseminate, distribute or copy this e-mail. Please notify the sender immediately by e-mail if you have received this e-mail in error and destroy it from your system. Though considerable effort has been made to deliver error free e-mail messages but it can not be guaranteed to be secure or error-free as information could be intercepted, corrupted, lost, destroyed, delayed, or may contain viruses. The recipient must verify the integrity of this e-mail message. _______________________________________________ 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 users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users