Hi
I think you trying to calculate the isolated dimer right?
and not a lattice of dimers.
If this is the case you don't need to specify the lattice
constant. Siesta will do that for you. Anyway I tried with
this simple file and it worked. Notice that the block PAO.Basis
is absent, Siesta will
Thank you, Dr. Postnikov!
Yes, they are default values.
So what are the ways to avoid crashing diagonalization?
P.S. What is this B?
- Original Message Follows -
From: Andrei Postnikov [EMAIL PROTECTED]
To: SIESTA-L@LISTSERV.UAM.ES
Subject: Re: [SIESTA-L] Gold - Problem with
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
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 order26 of B is not positive
definite.
The factorization of B could not be completed
and no eigenvalues or eigenvectors were
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