The symmetry k -> -k is still present even though your system has no spatial symmetry. As such the number of k-points is halved. Giovanni
PS from a quick google search I found for example this document you might find of help https://people.sissa.it/~degironc/FIST/Slides/8%20Symmetry.pdf > On 31 Jan 2019, at 10:09, Laurens Siemons <[email protected]> wrote: > > Dear QE users, > > I'm running a relax calculation and I encountered something that I do not > understand in the output file. I used a 2 2 1 1 1 0 Monkhorst-Pack grid in my > input file (which is shown below) but the output file tells me I only have 2 > k-points: > > > 116 H tau( 116) = ( 3.8845153 0.8033970 -0.3177301 ) > 117 H tau( 117) = ( 3.8658215 1.2769290 -0.3107519 ) > 118 H tau( 118) = ( 4.1682098 1.0557090 -0.6030099 ) > > number of k points= 2 > cart. coord. in units 2pi/alat > k( 1) = ( 0.0000000 0.0833333 -0.0984507), wk = 1.0000000 > k( 2) = ( 0.0000000 0.0833333 0.0984507), wk = 1.0000000 > > Dense grid: 5866317 G-vectors FFT dimensions: ( 180, 160, 480) > > Smooth grid: 1484065 G-vectors FFT dimensions: ( 108, 96, 320) > > I would expect at least 4 k-point right? The system possesses no symmetry. > > Thanks in advance, > Laurens Siemons, > PhD, University of Antwerp > > &CONTROL > calculation = 'relax' > restart_mode = 'from_scratch' > prefix = 'a101mpa1' > tprnfor = .true. > pseudo_dir = > '/data/antwerpen/204/vsc20442/pseudo/pslibrary.1.0.0/wc/PSEUDOPOTENTIALS' > outdir = '/scratch/antwerpen/204/vsc20442/TMP' > wf_collect = .true. > nstep = 100 > / > &SYSTEM > ibrav = 0 > A = 3.77449 > nat = 118 > ntyp = 5 > ecutwfc = 60 > ecutrho = 600 > spline_ps = .true. > / > &ELECTRONS > electron_maxstep = 500 > diagonalization = 'david' > conv_thr = 1.0d-10 > mixing_beta = 0.70 > / > &IONS > ion_dynamics = 'bfgs' > / > ATOMIC_SPECIES > O 15.99900 O.wc-n-kjpaw_psl.1.0.0.UPF > Ti 47.86700 Ti.wc-spn-kjpaw_psl.1.0.0.UPF > H 1.0079 H.wc-kjpaw_psl.1.0.0.UPF > C 12.0107 C.wc-n-kjpaw_psl.1.0.0.UPF > P 30.973761 P.wc-n-kjpaw_psl.1.0.0.UPF > ATOMIC_POSITIONS {crystal} > Ti 0 0.000000 0.026316 0 0 0 > Ti 2/3 0.000000 0.026316 0 0 0 > Ti 1/3 0.000000 0.026316 0 0 0 > Ti 1/6 1/2 0.026316 0 0 0 > Ti 1/2 1/2 0.026316 0 0 0 > Ti 5/6 1/2 0.026316 0 0 0 > Ti 0 0.995856 0.266326 > Ti 1/3 0.995856 0.266326 > Ti 2/3 0.995856 0.266326 > Ti 1/6 0.495856 0.266326 > Ti 1/2 0.495856 0.266326 > Ti 5/6 0.495856 0.266326 > Ti 0 0.989202 0.145250 > Ti 1/3 0.989202 0.145250 > ... > ... > ... > CELL_PARAMETERS {alat} > 0.000000000000000 3.000000000000000 0.000000000000000 > 1.000000000000000 -0.000000000000000 -2.539341738883929 > 8.550000000000001 0.000000000000000 0.000000000000000 > K_POINTS {automatic} > 2 2 1 1 1 0 > > > > > > <http://www.avg.com/email-signature?utm_medium=email&utm_source=link&utm_campaign=sig-email&utm_content=webmail> > Virus-free. www.avg.com > <http://www.avg.com/email-signature?utm_medium=email&utm_source=link&utm_campaign=sig-email&utm_content=webmail> > > <x-msg://27/#DAB4FAD8-2DD7-40BB-A1B8-4E2AA1F9FDF2>_______________________________________________ > users mailing list > [email protected] <mailto:[email protected]> > https://lists.quantum-espresso.org/mailman/listinfo/users > <https://lists.quantum-espresso.org/mailman/listinfo/users> -- Giovanni Cantele, PhD CNR-SPIN c/o Dipartimento di Fisica Universita' di Napoli "Federico II" Complesso Universitario M. S. Angelo - Ed. 6 Via Cintia, I-80126, Napoli, Italy e-mail: [email protected] [email protected] Phone: +39 081 676910 Skype contact: giocan74 Web page: https://sites.google.com/view/giovanni-cantele
_______________________________________________ users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
