anna.ferrari at unito.it wrote: > so this combination is accetable? > > O 15.9994 O.pw91-van_ak.UPF > CU 63.54 Cu.pw91-n-van_ak.UPF > TI 47.90 Ti.pw91-nsp-van.UPF > > ????
pseudopotentials of different kinds - but not of different functionals - can be mixed, so in this respect any "combination" is acceptable. Whether it will fit your needs, it depends (in particular, it depends upon what your needs are!). In principle this choice should be fine, within the accuracy of the chosen exchange-correlation functional, but in practise you should always perform a few checks on simple systems for which independent data is available Paolo -- Paolo Giannozzi, Democritos and University of Udine, Italy