Hi Paolo, thank you for the information, I've confused nosym_evc with nosym. I have a further question though; if I set both nosym_evc = .TRUE. and nosym = .TRUE. which variable will actually be considered by pw.x? In other words which variable of these two does have higher precedence?
Best, Ryky Nelson Institut für Anorganische Chemie RWTH Aachen University On Sat, Jul 2, 2016 at 8:57 PM, Paolo Giannozzi <[email protected]> wrote: > 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
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