Re: [SIESTA-L] zeta exponents

Hello, I don't think seista uses gaussian orbitals. Therefore, the term 'zeta' is a misnomer but is probably retained for purposes of identification with true gaussian orbitals. The quantities which determine the width of the orbital are the confinement energy (energy shift) and of course the

Re: [SIESTA-L] zeta exponents

does anyone know how the zeta exponents Do you mean zetas, i.e. basis orbitals shape? They are taken from your pseudopotential and then confined to a radius defined by your basis (or by PAO.EnergyShift parameter). They can be visualized from ORB..atomname files, or from output files of gen-basi

Re: [SIESTA-L] zeta exponents

Hi Maria, In siesta the zetas are not exponents. Instead, they are strictly numerical functions defined by cutoff radii - check the siesta manual and the basic references in the website. Best regards, Marcos > Hi everyone, > > does anyone know how the zeta exponents (for the DZP > basis) are im

[SIESTA-L] zeta exponents

Hi everyone, does anyone know how the zeta exponents (for the DZP basis) are implemented in SIESTA? I guess these are fixed parameters for each element, but what are their values? The output files don't seem to give that information, unless I missed something. Specifically, I'm interested in the

Re: [SIESTA-L] Posible SPAM: elastic constant calculations

> Try to reproduce other properties first (lattice constant, bulk modulus, > etc.) and see if they are reproduced well - that would tell you about > the quality, then you will know whether you need to refine the basis or > maybe even pseudopotential. Totally agree... > > It is also important how

Re: [SIESTA-L] Posible SPAM: elastic constant calculations

I have checked my calculations, the k points and cutoff energies have been carefully tested. I wonder if the error comes from the basis sets we used (DZP)? Is there anyone who used to perform similar calculations? Is that a common error in SIESTA? I urgently need your help, thank you! Try to r

Re: [SIESTA-L] Posible SPAM: elastic constant calculations

Thank you for your message. I think if we relax the other two lattice parameters at the same time, the obtained values should be Young's modulus, but not C_33. I have checked my calculations, the k points and cutoff energies have been carefully tested. I wonder if the error comes from the basis

Re: [SIESTA-L] [Fwd: Re: [SIESTA-L] Convergence of the parameters in SIESTA]

Hello Liu, I have generated the pseudopotential for Pb and its basis set optimized for bulk tetragonal PbTiO3 under zero pressure and using the simplex algorithm. You can find the scheme followed in the paper Junquera et al, PRB 64, 235111 (2001). The attached files are: 1- The pseudopotential

Re: [SIESTA-L] memory problem

I'd like to add that if you really need a cell this big, you could save memory in Order-N calculations by using the OrderN.LowerMemory flag. There's also a flag called SaveMemory for parallel calculations (yours should be, since a cell this big is not something for serial SIESTA). Finally, the mem

[SIESTA-L] optimised basis set with siesta

hello siesta user, can anybody tell me how to optimise the basis set with the help of siesta or gen-basis script. i use the gen-basis script and able to generate the basis set, but i dont know how to optimise it. Is there any possibility of constructuing soft basis with the help of gen

Re: [SIESTA-L] [Fwd: Re: [SIESTA-L] Convergence of the parameters in SIESTA]

Thanks a lot for Eduardo Anglada and Marcos Verissimo Alves's kind response. I'll test the pseudo potential and basis set of Pb. 2007/3/20, Marcos Verissimo Alves <[EMAIL PROTECTED]>: For some reason this answer went only to Liu... Original Message