Dear Maxim, I personally never had great feeling with pbesol with Li and light atoms. I don't know if this could help, but in my cases it gave, after vc-relax, a cell far from the experimental data. I preferred to use pw86pbe with xdm correction and ad-hoc selected parameters (a1 = 1.2153 and a2 = 2.3704). See http://pubs.acs.org/doi/abs/10.1021/acs.jpcc.7b00821 and http://www.sciencedirect.com/science/article/pii/S0360319916305870
All the best, Carlo 2017-05-21 21:20 GMT+02:00 Максим Арсентьев <[email protected]>: > Dear all, > > I want to calculate PDOS of Li2MnSiO4 ang dot this (Mn 3d is not at the > conduction band as in other papers): > I used this input and ultrasoft-PBESol pseudos form here > http://theossrv1.epfl.ch/Main/Pseudopotentials > > > > Many thanks, > Maxim Arsent'ev, Ph.D. (Chemistry) > Laboratory of research of nanostructures > Institute of Silicate Chemistry of RAS > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > -- ------------------------------------------------------------ Prof. Carlo Nervi [email protected] Tel:+39 0116707507/8 Fax: +39 0116707855 - Dipartimento di Chimica, via P. Giuria 7, 10125 Torino, Italy. http://lem.ch.unito.it/
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