On Mon, Nov 16, 2015 at 3:30 PM, Nicola Marzari <[email protected]> wrote: > On 16/11/2015 21:17, Jaret Qi wrote: >> but that will cost time! > > you are right! just keep the 4 angstroms, no one will notice. > > (actually, skip the calculations altogether, and make up some > plausible numbers in your paper - that will be even faster).
right! after all, we already know that the answer to the ultimate question about life, the universe and everything is 42. ;-) axel. > > nicola > >> >> >> >> On Monday, November 16, 2015 9:26 AM, Pascal Boulet >> <[email protected]> wrote: >> >> >> Hello, >> >> 4 angstroms wide seems to be very small for the vacuum. As a rule of >> thumb you should use at least 2.5 times the thickness of your slab. This >> is what we observed in the calculations of semiconductor slabs. This has >> to be tested. >> >> Pascal >> >> Le 16 nov. 2015 à 16:40, Jaret Qi <[email protected] >> <mailto:[email protected]>> a écrit : >> >>> Hello all, >>> I am trying to minimize the interaction between my system and its >>> periodic images. To do so, I introduced a layer of vacuum along the >>> z-axis by increasing the lattice vector along the z-axis by 4A. At the >>> same time, I fixed it by using this parameter: cell_dofree='2Dxy', >>> But I have noticed atoms that are close to the vacuum move along the >>> z-axis and vacuum is decreasing, is this wrong or I should use >>> different cell_dofree? >>> note:relaxation still ongoing, not relaxed yet. >>> >>> >>> JARET, >>> ASU >>> _______________________________________________ >>> Pw_forum mailing list >>> [email protected] <mailto:[email protected]> >>> http://pwscf.org/mailman/listinfo/pw_forum >> >> -- >> Pascal Boulet /- MCF HDR, Resp. L1 MPCI - DEPARTEMENT CHIMIE/ >> Aix-Marseille Université - ST JEROME - Avenue Escadrille Normandie >> Niemen - 13013 Marseille >> Tél: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50 >> Site : http://allos.up.univ-mrs.fr/pascal - Email : >> [email protected] <mailto:[email protected]> >> /Afin de respecter l'environnement, merci de n'imprimer cet email que si >> nécessaire./ >> >> >> >> >> >> _______________________________________________ >> 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 -- 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
