Hi, the exact behavior of k-point generation should be described in the input documentation of "nosym", "nosym_evc", "noinv" variables
Paolo On Fri, Jul 1, 2016 at 4:44 PM, Ryky Nelson <[email protected]> wrote: > Hello QE users, > > I'm trying to understand how the automatic k-points setup is constructed in > my carbon-nanotube calculation. I use the scf.in setup as I put below. The > point I want to ask is the number of k-points used in the calculation. Since > I used nosym_evc = .TRUE., noinv = .TRUE., I was expecting that pw.x would > automatically generate 9 k-points, but instead I have got 25 k-points listed > in data-file.xml. Could anyone tell me why it generates k-points more than > the ones I setup? > > Thank you! > > &control > calculation = 'scf', restart_mode='from_scratch', prefix='cnt', > pseudo_dir = '/.', outdir='./' > wf_collect = .true. > / > &system > ibrav = 1, celldm(1) = 15.0, nat = 32, ntyp = 1, ecutwfc = 40, > nbnd = 68, occupations = 'smearing', degauss = 0.03, smearing = 'cold' > nosym_evc = .TRUE., noinv = .TRUE. > / > &electrons > mixing_beta = 0.7, conv_thr = 1.0d-8, electron_maxstep = 200 > / > ATOMIC_SPECIES > C 12.011 C.pbesol-n-kjpaw_psl.0.1.UPF > ATOMIC_POSITIONS {crystal} > C 0.6484 0.3516 0 > C 0.7099 0.5 0 > C 0.5 0.2901 0 > C 0.3516 0.3516 0 > C 0.5 0.7099 0 > C 0.6484 0.6484 0 > C 0.2901 0.5 0 > C 0.3516 0.6484 0 > C 0.5 0.7099 0.3328 > C 0.6484 0.6484 0.3328 > C 0.7099 0.5 0.3328 > C 0.6484 0.3516 0.3328 > C 0.3516 0.6484 0.3328 > C 0.5 0.2901 0.3328 > C 0.3516 0.3516 0.3328 > C 0.2901 0.5 0.3328 > C 0.3061 0.5803 0.5 > C 0.5803 0.6939 0.5 > C 0.4197 0.6939 0.5 > C 0.3061 0.4197 0.5 > C 0.6939 0.4197 0.5 > C 0.5803 0.3061 0.5 > C 0.6939 0.5803 0.5 > C 0.4197 0.3061 0.5 > C 0.3061 0.5803 0.8328 > C 0.4197 0.3061 0.8328 > C 0.5803 0.3061 0.8328 > C 0.5803 0.6939 0.8328 > C 0.4197 0.6939 0.8328 > C 0.6939 0.5803 0.8328 > C 0.6939 0.4197 0.8328 > C 0.3061 0.4197 0.8328 > K_POINTS {automatic} > 1 1 9 0 0 0 > > Ryky Nelson > Institut für Anorganische Chemie > RWTH Aachen University > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
