Hello, I guess nobody can answer you. You give no information about how you calculate these data: codes, technical conditions of calculations…
How do you get ZT? What do you mean by with or without occupation? What is "k-mesh": number of k-points? Also, please give your affiliation, so we know whom we are discussing with. Best regards Pascal - Pascal Boulet - MCF HDR, Resp. L2 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://madirel.univ-amu.fr/pages_web_BOULET_PASCAL/annuaire - Email : pascal.bou...@univ-amu.fr Le 10 mai 2017 à 16:04, ade wale <adewaleakee...@gmail.com> a écrit : > Dear all, > There is inconsistence in my ZT value for SrTiO3, when its pure 60atoms > (0.61 @ 800K with k-mesh of 1200, 0.57 @800k with k-mesh of 12) which is > very high compare to Pr doping 8% according to literature(0.21, 0.23 @ > 800K,670K respectively) all without using occupation, even with occupation > its too high(0.95 @800K with k-mesh of 12). > > But, my own Pr doping 8%(0.22, 0.24, 0.38 @ 750K, 800K,1150K > respectively, > with k-mesh of 45) with occupation. > Please what can I do. > _______________________________________________ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum
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