Hi, More likely, in self-consistent calculations you used occupations='tetrahedra' option.
If so, you have to change to occupations='smearing' keyword. In this case, definitely, you should also add smearing='m-p' (or other) and degauss=XX keywords. Hope it helps. Best regrds, Eyvaz. --- "Jose C. Conesa" <jcconesa at icp.csic.es> wrote: > Dear all, > I tried to run a phonon calculation. When launching > the ph.x program (after successfully > completing the previous steps) I obtain the > following output: > > .............(start of output) ......... > > Program PHONON v.2.0 starts ... > Today is 16Nov2004 at 11:24:56 > > Parallel version (MPI) > Number of processors in use: 4 > R & G space division: nprocp = 4 > > > Ultrasoft (Vanderbilt) Pseudopotentials > > Planes per process (thick) : nr3 = 30 npp = 8 > ncplane = 900 > > Proc/ planes cols G planes cols G > columns G > Pool (dense grid) (smooth grid) > (wavefct grid) > 1 8 166 3224 8 166 3224 48 > 502 > 2 8 167 3225 8 167 3225 48 > 502 > 3 7 166 3222 7 166 3222 48 > 502 > 4 7 166 3222 7 166 3222 49 > 501 > 0 30 665 12893 30 665 12893 193 > 2007 > > > nbndx = 38 nbnd = 30 natomwfc = > 38 npwx = 409 > nelec = 41.00 nkb = 71 ngl = > 178 > > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > from phq_setup : error # -1 > > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > occupation numbers probably wrong > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > from phq_setup : error # -1 > occupation numbers probably wrong > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > > > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > from phq_setup : error # -1 > occupation numbers probably wrong > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > from phq_setup : error # -1 > occupation numbers probably wrong > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > > > (TITLE from input file) > > crystal is > > bravais-lattice index = 12 > lattice parameter (a_0) = 10.2030 a.u. > ... > ..................(ouput continues > further)............... > > The subsequent operation seems to go ahead without > errors. Can someone tell me if these > warning messages on occupation numbers imply that > the calculation will not give good phonon > results? > Thanks, > Jose C. Conesa > Instituto de Catalisis y Petroleoquimica, CSIC > Campus de Cantoblanco > 28049 Madrid - Spain > Phone Nr. 34-91-5854766 > Fax Nr. 34-91-5854760 > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > __________________________________ Do you Yahoo!? The all-new My Yahoo! - Get yours free! http://my.yahoo.com
