Hallo Aleksey, what are your lattice vectors? (check out.fdf)
As you haven't define them, they are probably (100) (010) (001) by default. But you did define Lattice Constant of 2.5 Ang. The same is the distance between your two atoms in the cell. So they are sitting one on top of another, no wonder the diagonalization crashes. If you really need a dipole, put it in a large enough cell. Good luck, Andrei +-- Dr. habil. Andrei Postnikov ----- Tel. +49-541-969.2377 -- Fax .2351 ---+ | Universitaet Osnabrueck - Fachbereich Physik, D-49069 Osnabrueck, Germany | +-- [EMAIL PROTECTED] --------- http://www.home.uni-osnabrueck.de/apostnik/ --+ On Mon, 10 Jan 2005, <Aleksey Kletsov>funky wrote: | Thank you very much, Carlos! It worked! (i only changed number of | valence orbitals from 3 to 4) | But now i have another problem: | | The leading minor of order 26 of B is not positive | definite. | The factorization of B could not be completed | and no eigenvalues or eigenvectors were computed. | Terminating due to failed diagonalisation | | Can anyone help me with this one? | | My .fdf file: | | SystemName Gold Dimer | SystemLabel Au2 | NumberOfAtoms 2 | NumberOfSpecies 1 | %block ChemicalSpeciesLabel | 1 79 Au | %endblock ChemicalSpeciesLabel | | %block PAO.Basis # Define Basis set | Au 4 # Label, l_shells, type (opt), ionic_charge | (opt) | n=6 0 1 # n (opt if not using semicore levels), l, | Nzeta | 1.00 # rc(izeta=1,Nzeta)(Bohr) | n=6 1 2 | 1.00 1.00 | n=5 2 2 # l, Nzeta, PolOrb (opt), NzetaPol (opt) | 1.00 1.00 # rc(izeta=1,Nzeta)(Bohr) | n=5 3 1 | 1.00 | %endblock PAO.Basis | LatticeConstant 2.5 Ang | AtomicCoordinatesFormat Ang | %block AtomicCoordinatesAndAtomicSpecies | 0.000 0.000 0.00 1 | 0.000 0.000 2.50 1 | %endblock AtomicCoordinatesAndAtomicSpecies
