Marcos, thank you for your advice.
I've tried with Diag.DivideAndConquer F and using zeros for the rc's and it doesn´t work. I will try with the energy shift. Regards, Silvia El 06/06/2011, a las 17:09, Marcos Veríssimo Alves escribió: > 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 >> >> >> > > >
