Re: [SIESTA-L] BN-nanotubes-problem

Hi Michael, Marcel is right about the cutoff, which might be your greatest problem. He might also be right about the k-point sampling, but this you have to determine by yourself. A good starting guess for your mesh cutoff is to get the energy cutoff for a plane-wave calculation (obviously using

Re: [SIESTA-L] Yet another compilation trouble

Dear, Vasilii. I think that you may try to create file (for example “run”) with the command (Path to siesta)/siesta input.fdf and after that run a command mpirun -np x -maxtime y (path to run)/run. I seem to have a very strange problem with parallel SIESTA. The make goes okay, but the

Re: [SIESTA-L] Yet another compilation trouble

Dear Vasilii, I think that stdin redirection under MPI is not defined in the standard, and thus each implementation makes its own thing. In my case (MPICH2 version 1.0.3) they only supported slow, low volume stdin input. I had to give the input file as an argument instead of redirecting

[SIESTA-L] Yet another compilation trouble

Hi everyone, I seem to have a very strange problem with parallel SIESTA. The make goes okay, but the program does not read the input .fdf file. In fact, all it does is output the out.fdf file that says: fdf-debug 0 # Default value SystemName #

Re: [SIESTA-L] BN-nanotubes-problem

Dear, Michael. Hello SIESTA users I am doing some calculations on BN(Boron Nitride)  nanotube(5,5) which is semiconductor. I am using 20 atoms with in GGA. During the CG  relaxation I found that the Nanotube structure is converged to Ring shaped  structure. Please see the attached

Re: [SIESTA-L] BN-nanotubes-problem

Dear Michael, did you check convergence of your mesh cutoff. Especially GGA needs usually higher ones. (Even with LDA i would not go below 200 Ry) And if you want to calculate the band structure, I would increase k-points along z, as your unit cell is very small in z-direction (but not

Re: [SIESTA-L] Lattice parameter Pd

Dear Oscar, the input file looks good to me. And as far as I know, 1 atom for fcc is ok. You overspecified the k-grid. You either use k_grid cutoff or monkhorst pack. With Variable Cell you choose to let Siesta relax the system. Otherwise you could try and set NumCGSteps to 0 and vary

Re: [SIESTA-L] BN-nanotubes-problem

Hello SIESTA users I am doing some calculations on BN(Boron Nitride) nanotube(5,5) which is semiconductor. I am using 20 atoms with in GGA. During the CG relaxation I found that the Nanotube structure is converged to Ring shaped structure. Please see the attached outfile of my

[SIESTA-L] Lattice parameter Pd

I want to calculate the lattice parameter for Pd, I obtain the next result after I optimize the cell: outcell: Cell vector modules (Ang) :2.687006 2.6870062.687006 outcell: Cell angles (23,13,12) (deg): 60. 60. 60. outcell: Cell volume (Ang**3):