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
