On Thu, Dec 17, 2015 at 6:45 PM, Nicola Marzari <[email protected]> wrote:
All: we should put a note in the output that states this? > or print only half of the k-points in the LSDA case. This is actually what is done for xml output. It may break some scripts that read the output, though. Paolo On 17/12/2015 18:14, Cohen, Ronald 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 > 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 > > > > -- > ---------------------------------------------------------------------- > Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL > Director, National Centre for Competence in Research NCCR MARVEL, EPFL > http://theossrv1.epfl.ch/Main/Contact http://nccr-marvel.ch/en/project > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > -- Paolo Giannozzi, Dept. Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
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