Silvia,
It's a rather weird error. However, there's two things you can try:
1) Use the basis set downloaded from the siesta website, but use
Diag.DivideAndConquer .false.
If I'm not mistaken, most of my Cholesky bugs disappear when I disable the
divide and conquer routines. If this doesn't work, delet it from the fdf
file and
2) try using the semicore states, but with zeros for the rc's, no ionic
charge and no soft confinement, for simplicity:
%block PAO.Basis
Mn 5
n=3 0 1
0.00000
1.00000
n=4 0 2
0.00000 0.00000
1.00000 1.00000
n=3 1 1
0.00000
1.00000
n=4 1 1
0.00000
1.00000
n=3 2 2
0.00000 0.00000
1.00000 1.00000
%endblock PAO.Basis
and if this doesn't work, as well,
3) try playing with the energy shift, increasing it a bit while using the
fixed Mn basis set from the siesta website.
Best of luck,
Marcos
On Mon, Jun 6, 2011 at 4:49 PM, silvia <[email protected]> wrote:
> Sorry,
>
> this is the correct fdf file
>
>
>
> El 06/06/2011, a las 16:17, Marcos Veríssimo Alves escribió:
>
> Silvia,
>
> There is too little information on your problem for anyone to say anything
> meaningful. But, no, in principle there are no such problems - I am doing
> calculations using Siesta LDAU using semicore states and U and I get no such
> error.
>
> Marcos
>
> On Mon, Jun 6, 2011 at 4:08 PM, silvia <[email protected]> wrote:
>
>> Dear siesta users,
>>
>> I'm trying to do a spin polarized calculation of a manganese dinuclear
>> complex with SIESTA LDAU version. When I use semicore states and the U in
>> the manganese atom I get this error:
>>
>> Initializing Density Matrix...
>> DM norm at end of initdm: 221.999999150235
>> DM norm after initdm: 221.999999150235
>> DM norm before normalization: 221.999999150235
>> Qtot: 221.999999999999
>> LDAU: recalculating local occupations 1
>> LDAU: recalculating Hamiltonian
>> LDAU: Adding Hamiltonian contribution
>>
>> InitMesh: MESH = 180 x 144 x 144 = 3732480
>>
>> Error in Cholesky factorisation in rdiag
>> Error in Cholesky factorisation in rdiag
>>
>> Do you know if there are any compatibility problems in the use of semicore
>> states and the U parameter for the same atom or in the definition of the
>> basis in this SIESTA version?
>>
>> Best regards,
>>
>> Silvia
>>
>>
>>
>
>
>
