Dear Joonho, at first sight there is no error of input, but you don't give your entire input file. What are your LatticeConstant AtomicCoordinatesFormat and NumberOfAtoms as defined by you and (more important) recognized by the system? What are the cordinates printed out in the output file?
Bst regards Andrei Postnikov > Dear users > > I have run a basis parameter for Au in a recently published paper in > siesta. > It worked very good. > In my calculation I used 4 atoms in unit cell. > But when I tried to use 8 atoms for 2 unit cell, it made error like this. > What is this problem and how to deal with this? > > * Maximum dynamic memory allocated = 132 MB > The leading minor of order 119 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 > Stopping Program > basis parameters are > > %block PAO.basis > Au 3 split 0.025 > n=6 0 2 E 99.0 3.76 > 6.52 4.18 > n=6 1 1 E 54.3 3.96 > 6.90 > n=5 2 2 E 54.3 4.11 > 6.18 2.35 > %endblock PAO.basis > The lattice vector and coordinates are like this. > > %block LatticeVectors > 4.16 0.0000 0.0000 > 0.0000 4.16 0.0000 > 0.0000 0.0000 8.32 > %endblock LatticeVectors > %block AtomicCoordinatesAndAtomicSpecies > 0.0000 0.0000 0.0000 1 > 2.08 2.08 0.0000 1 > 0.0000 2.08 2.08 1 > 2.08 0.0 2.08 1 > 0.0000 0.0000 4.16 1 > 2.08 2.08 4.16 1 > 0.0000 2.08 6.24 1 > 2.08 0.0 6.24 1 > %endblock AtomicCoordinatesAndAtomicSpecies > > if you use following values, it works. > > %block LatticeVectors > 4.16 0.0000 0.0000 > 0.0000 4.16 0.0000 > 0.0000 0.0000 4.16 > %endblock LatticeVectors > %block AtomicCoordinatesAndAtomicSpecies > 0.0000 0.0000 0.0000 1 > 2.08 2.08 0.0000 1 > 0.0000 2.08 2.08 1 > 2.08 0.0 2.08 1 > %endblock AtomicCoordinatesAndAtomicSpecies > > Would anyone try to solve this problem? > > Thank you, > > Joonho >
