Hi,
If you are using the latest version of siesta you should use another
diagonalization scheme. Try changing the following options (they are
fdf booleans: .true. or .false. )in your fdf:
Diag.AllInOne (default false, change to true)
DivideConquer (default true, change to false)
Diag.NoExpert (default false, change to true)
Cheers,
Eduardo
On 05/05/2008, at 10:36, Alexandre Lebon wrote:
Dear Siesta Users,
I got the following error message:
siesta: ==============================
Begin CG move = 0
==============================
outcoor: Atomic coordinates (Ang):
-2.53300000 0.00000000 0.00000000 1 Fe 1
1.64000000 0.00000000 0.00000000 2 H 2
0.00000000 0.00000000 0.00000000 1 Fe 3
outcell: Unit cell vectors (Ang):
15.000000 0.000000 0.000000
0.000000 15.000000 0.000000
0.000000 0.000000 15.000000
outcell: Cell vector modules (Ang) : 15.000000 15.000000
15.000000
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000
90.0000
outcell: Cell volume (Ang**3) : 3375.0000
InitMesh: MESH = 180 x 180 x 180 = 5832000
InitMesh: Mesh cutoff (required, used) = 350.000 397.983 Ry
* Maximum dynamic memory allocated = 345 MB
Error in Cholesky factorisation in rdiag
Stopping Program from Node: 0
PS:
Read file <FeFeH_axial.error> for stderr output of this job.
With the fdf file, that I have attached to this e-mail.
Is any one has met the same problem or know how to solve it.
Thanks in advance,
Alexandre
<fehfe.fdf>
