On Thu, Dec 17, 2015 at 12:14 PM, Cohen, Ronald <[email protected]> wrote: > The attached input gives duplicate k-points: > with > K_POINTS automatic > 2 2 2 0 0 0 > > number of k points= 12 gaussian smearing, width (Ry)= 0.0020 > cart. coord. in units 2pi/alat > k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000 > k( 2) = ( 0.0000000 0.0000000 -0.4859086), wk = 0.1250000 > k( 3) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.2500000 > k( 4) = ( 0.0000000 -0.5000000 -0.4859086), wk = 0.2500000 > k( 5) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.1250000 > k( 6) = ( -0.5000000 -0.5000000 -0.4859086), wk = 0.1250000 > k( 7) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000 > k( 8) = ( 0.0000000 0.0000000 -0.4859086), wk = 0.1250000 > k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.2500000 > k( 10) = ( 0.0000000 -0.5000000 -0.4859086), wk = 0.2500000 > k( 11) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.1250000 > k( 12) = ( -0.5000000 -0.5000000 -0.4859086), wk = 0.1250000 > with > K_POINTS automatic > 2 2 2 1 1 1 > > number of k points= 2 gaussian smearing, width (Ry)= 0.0020 > cart. coord. in units 2pi/alat > k( 1) = ( 0.2500000 0.2500000 0.2429543), wk = 1.0000000 > k( 2) = ( 0.2500000 0.2500000 0.2429543), wk = 1.0000000 > > cryst. coord. > k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 1.0000000 > k( 2) = ( 0.2500000 0.2500000 0.2500000), wk = 1.00000 > > This is very sick! Hard to believe for something so simple. This
why sick? one each for spin up and for spin down. > happens on two different machines and builds and versions. Is there a > fix? Thank you! > > > Ronald Cohen > > > > --- > Ronald Cohen > Geophysical Laboratory > Carnegie Institution > 5251 Broad Branch Rd., N.W. > Washington, D.C. 20015 > [email protected] > office: 202-478-8937 > skype: ronaldcohen > https://twitter.com/recohen3 > https://www.linkedin.com/profile/view?id=163327727 > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum -- Dr. Axel Kohlmeyer [email protected] http://goo.gl/1wk0 College of Science & Technology, Temple University, Philadelphia PA, USA International Centre for Theoretical Physics, Trieste. Italy. _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
