Thanks for the information and quick response. Laurens
________________________________ Van: users <[email protected]> namens Giovanni Cantele <[email protected]> Verzonden: donderdag 31 januari 2019 10:15 Aan: Quantum Espresso users Forum Onderwerp: Re: [QE-users] Wrong number of k-points? 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 [https://ipmcdn.avast.com/images/icons/icon-envelope-tick-green-avg-v1.png]<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> _______________________________________________ users mailing list [email protected]<mailto:[email protected]> 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
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