Re: [SIESTA-L] Do not getting output

Thanks you, Vasili, for your detailed explanation. I agree, that it should be better to use all angular momentum projectors. In the last paragraph of your reply should one not replace "d" by "f" basis functions, as Ps.lmax L=2 corresponds to d basis functions? Oh yes, 2 should definitely corr

Re: [SIESTA-L] Do not getting output

I'm not sure that it's very wise to circumvent error messages in such cases. The overall pseudopotential of an ion that acts on a one-electron wavefunction is nonlocal and expressed in a series over angular momentum projectors (w.r.t. the position of the ion): V(r) = Vlocal(r) + |s> Thanks you,

Re: [SIESTA-L] Do not getting output

I'm not sure that it's very wise to circumvent error messages in such cases. The overall pseudopotential of an ion that acts on a one-electron wavefunction is nonlocal and expressed in a series over angular momentum projectors (w.r.t. the position of the ion): V(r) = Vlocal(r) + |s>: Dear Vikas

Re: [SIESTA-L] Do not getting output

Thanks a lot Sir. Vasilii Artyukhov <[EMAIL PROTECTED]> wrote: You're using a pseudopotential that only has angular projectors included for s and p symmetry, while your basis set is set to contain polarization functions, which means d functions as well. To overcome this, you should set nonzero

Re: [SIESTA-L] Do not getting output

Thank a lot Sir. Andrei Postnikov <[EMAIL PROTECTED]> wrote: On Wed, 4 Jul 2007, vikas thakur wrote: | Dear users, | Please try to find some time for my problem. | it reads the input file but do not continue the calculation , it terminates at end as follow | | read_vps: ERROR: You must genera

Re: [SIESTA-L] Do not getting output

Dear Vikas, dear Andrei to circumvent the error message and still use a pseudo with only L=2 one could put these lines into your input file %block Ps.lmax C2 %endblock Ps.lmax But I am not sure if this gives good results, so please check the physics behind this. (I use one for C wi

Re: [SIESTA-L] Do not getting output

You're using a pseudopotential that only has angular projectors included for s and p symmetry, while your basis set is set to contain polarization functions, which means d functions as well. To overcome this, you should set nonzero populations in the pseudo generation input file for the correspond

Re: [SIESTA-L] Do not getting output

On Wed, 4 Jul 2007, vikas thakur wrote: | Dear users, | Please try to find some time for my problem. | it reads the input file but do not continue the calculation , it terminates at end as follow | | read_vps: ERROR: You must generate a pseudopotential | read_vps: ERROR: for each L up to3 |

[SIESTA-L] Do not getting output

Dear users, Please try to find some time for my problem. I am a new user of siesta. I successfuly installed and tested siesta for h20 and fe. Now i try to make calculations for graphene. For this i calculate Pseudopotential for C and write a input file for graphene. I put the C.psf and C.fdf in