Dear Yukihiro, > > The all valence electron number nelec = 44 > [....] > but, it seems different number 33.5333.... > > Why such a problem have happen? > > > &inputpp > outdir='/home/okuno/PWSCF/espresso-3.1.1/Work/PbTiO3', > prefix='PbTiO3', > fildos='PbTiO3.dos', > Emin=-15.0, Emax=20.0, DeltaE=0.05 > / >
I suspect your problems are due to the values you specified for Emin=-15.0 or DeltaE=0.05 small numbers of electron from the DOS may be due to the fact Emin is not below the lowest eigenvalue (my suggestion is to avoid providing Emin except you really need it)... a second problem may be connected with the DeltaE value: since the integration of the DOS is performed on the output energy grid, a too coarse grid may result in wrong integration... ( note that the default value for DeltaE is 0.01 eV ) hope it helps andrea -- Andrea Ferretti National Research Center S3, CNR-INFM ( http://s3.infm.it ) Dipartimento di Fisica, Universita' di Modena e Reggio Emilia Via Campi 213/A I-41100 Modena, Italy Tel: +39 059 2055301 Fax: +39 059 374794 Skype: andrea_ferretti URL: http://www.nanoscience.unimo.it Please, if possible, don't send me MS Word or PowerPoint attachments Why? See: http://www.gnu.org/philosophy/no-word-attachments.html
