[SIESTA-L] Question about spin configuration

Dear all : I have one question about siesta. I used siesta 2.0 version and system is a Ru complex(Creutz-Taube ion) which has two redox site on Ru atom. One is 4d^6 : t2g(dxy + dyz + dxz) was supposed to be 6 electrons, eg(dz2 + dx2-y2) was supposed to be zero . And the other

Re: [SIESTA-L] Question about spin configuration

Dear all : I used siesta 2.0 version and system is a Ru complex(Creutz-Taube ion) which has two redox site on Ru atom. One is 4d^6 : t2g(dxy + dyz + dxz) was supposed to be 6 electrons, eg(dz2 + dx2-y2) was supposed to be zero . And the other one is 4d^5 : t2g was

Re: [SIESTA-L] Question about spin configuration

On Sun, 30 Mar 2008, Cheng Pin Yen wrote: | Dear all : | I have one question about siesta. | I used siesta 2.0 version and system is a Ru | complex(Creutz-Taube ion) which has two redox site on | Ru atom. | One is 4d^6 : | t2g(dxy + dyz + dxz) was supposed to be 6 | electrons, |

Re: [SIESTA-L] Segmentation fault in Broyden mixing

I'm running 2.0.2-rc9 on an Intel machine, the flags for ifort are -O3 -ip -tpp7 -xT -axT. No segmentation faults in either Broyden mixing or relaxation. Although I have to admit that the k-point parallelization isn't working, only parallelization over orbitals :) 2008/3/27, Marcos Verissimo

[SIESTA-L] Calculation of Si bulk properties

Hi, I am a new user of SIESTA. I have been trying to reproduce the results for Si as mention in Soler et. al 2002 paper, before I go for my actual calculations. I have used the DZP Basis mentioned at http://www.uam.es/departamentos/ciencias/fismateriac/siesta/ Pseudopotential at