Re: [SIESTA-L] How to evaluate the contribution of different atomic orbitals

Dear Macros, Thank you for your detailed explanation. Maybe my question is not very unambiguous in my previous mail. In fact, I want to know who is the major contributor to the stability of a certain sytem, such as to its ground state total energy. For Pt, Is the 5dx2-y2 atomic orbital, 5dxy, or

[SIESTA-L] How to evaluate the contribution of different atomic orbitals

Dear Siester users, I got the results of Mulliken charge (see my attachment), but how to evaluate the contribution of different atomic orbitals? My system is Platinum (Pt, 5d96s1). Is the main attributor to its stability 5dx2-y2, 5dxy, or 5dz2? Thanks in advance! Best regards, C. H. Hu

[SIESTA-L] test

being glad to join this group!!!

[SIESTA-L] How to set up these parameters in SIESTA

Dear Siesta users, How to set up the PrefactorSoft and InnerRadsoft inputing parameters when considering the new soft confinement potential in the basis sets? I can also obtain the satisfactory results even though I do not consider this scheme in my present work. I have no much experience

Re: [SIESTA-L] A question about l ocal magnetic moment

Thank you very much for your hints! Dear Marcos, It seems like a very nice idea, but doesn't PDOS depend strongly on the basis set, as well? I still think that the most reliable choice would be to work directly with the total spin density. 2007/4/23, Marcos Verissimo Alves [EMAIL

Re: [SIESTA-L] A question about local magnetic moment

Is it right if only use the value of SPIN-UP - SPIN-DOWN in Mulliken population analysis? Dear Siesta usrers, How to get the local magnetic moment of each atom in the clusters, molecules, or solids using siesta code? Best regards, C. H. Hu

[SIESTA-L] A question about local magnetic moment

Dear Siesta usrers, How to get the local magnetic moment of each atom in the clusters, molecules, or solids using siesta code? Best regards, C. H. Hu

[SIESTA-L] A request for Cl pseudopotential and basis set

Dear Siesta users, Who can provide me the pseudopotential and basis set of Chlorine (Cl), because I need it in my following first principles molecular dynamics calculation? Any hints on constructing them is also welcome! Thanks in advances! Best regards C. H. Hu

[SIESTA-L] I need this pseudopotential and basis-set file

Dear Siesta users, Can somebody provide me a pseudopotential and basis-set files of Fe. I can not obtain accurate results such as lattice constant, bulk modulus when running the example provided in siesta package. I need these files! I would appreciate your any hints or help. Thanks in advance.