> Hi, > > I have made the changes according to u and defined the pseudo of Sm as
Hi - If "u" refers to me, mind that I never advised you on the pseudo radii for Sm... I only meant that inclusing 4f is technically no error - but it will probably lead to physically wrong results. Whatever... Regarding your problems with calculations which sometimes stop at an error in basis block, sometimes not: you should carefully read the SIESTA doc file about the syntaxis of the basis block. Namely: > but when I define the PAO basis like > %block PAO.Basis > Sm 2 # Label, l-shells > n=6 0 2 P 1 # n, l, Nzeta, Polarization,NzetaPol > 0.000 0.000 > 1.000 1.000 > n=6 1 2 > 0.000 0.000 > 1.000 1.000 > n=5 2 2 > 0.000 0.000 > 1.000 1.000 > n=4 3 2 > 0.000 0.000 > 1.000 1.000 - yes, it fails, because you declared 2 l-shells (1st line of the Sm block) but in the following you pass the info for 4 l-shells. I thought we were already past this problem... > Again I mabe the changes in PAO basis as > %block PAO.Basis > Sm 2 # Label, l-shells > n=6 0 2 P 1 # n, l, Nzeta, Polarization, NzetaPol > 0.000 0.000 > 1.000 1.000 > n=4 3 2 > 0.000 0.000 > 1.000 1.000 > Te 2 # Species label, number of l-shells > n=5 0 2 P 1 # n, l, Nzeta, Polarization, NzetaPol > 0.000 0.000 > 1.000 1.000 > n=5 1 2 # n, l, Nzeta > 0.000 0.000 > 1.000 1.000 > %endblock PAO.Basis > > then the program run successfully but lattice parameter and band gap is > far from our expt values. Now this is formally correct (number of l-shells declared equals number of l-shells passed), but the basis (at least for Sm) is not complete enough - you'd need 5d in the basis. And after you do this, do not expect to get band structure right, because 4f states will most probably be at a wrong energy... Good luck Andrei Postnikov
