Re: [SIESTA-L] parallel over orbitals

Dear Oleksandr, I have tried different values of BlockSize. However I solved the problem reinstalling blacs and scalapack. The problem was with 'shared memory mpich'. Scalapck was compiled with shared memory mpich. Later on I installed mpich without shared memory but I didn't install scalapack

Re: [SIESTA-L] RE : [SIESTA-L] Number of integration points

Have you generated the pseudo with the partial charge as well?

Re: [SIESTA-L] parallel over orbitals

What is the system size and number of processors you use? Try to reduce the BlockSize value.

Re: [SIESTA-L] Pseudopotential

Dear John, u just need to replace pb with pbr (r stands for relativistic calculation + polarized). See the ATOM manual. John Appleton <[EMAIL PROTECTED]> wrote: Dear users, To generate non-spin polarized PBE pseudopotential by the atom utility, I use the following input: =

[SIESTA-L] all electron calculation of Y atom

I want to calculate the all electron calculation of Y using SIESTA. Following is the input file I m providing. == ae Y Ground state all-electron Y ca 0.0 0.0 0.0 0.0 0.0 0.0 82 42 1.00 50

Re: [SIESTA-L] error in reading .xsf

> Dear all, > I try to plot electronic density for that i convert the .RHO file to > .xsf and than try to plot it with xcrysden but Xcrysden gives error > while reading xsf file. can any one help me regarding this? Open your .xsf file in an editor and check if it is conform with the definitions

[SIESTA-L] error in reading .xsf

Dear all, I try to plot electronic density for that i convert the .RHO file to .xsf and than try to plot it with xcrysden but Xcrysden gives error while reading xsf file. can any one help me regarding this? Thank you. __ Do You Yahoo!? Tired