Re: [SIESTA-L] [SUSPECTED-SPAM] [SIESTA-L] atomic coordinate

hi, you could try a tetragonal unit cell with the lattice parameters and the x and y equal and 5 or 10 times the lattice constant.the lattice parameter in the z direction is unchanged. thus your x and y co-ordinates have to be recalculated. they will become 5 or 10 times smaller if you

[SIESTA-L] EIG2DOS Utility

Hi all, I'm a novice user and obtained silicon.EIG file for a FCC silicon structure. Then, I'll convert it to DOS using EIG2DOS but the .EIG file needs to be modified as written in the file: * Read from standard input systemlabel.EIG generated by SIESTA adding * - peak width (in eV) for

[SIESTA-L] Problem with convergence using OrderN

Dear Siesta Users, I have no experience in Siesta code and I have a problem with convergence of the siesta run with 468 atoms in a unit cell of the molecular-like crystal using the OrderN approach. I would be thankful for the example of *.fdf file of such type of calculations or for corresponding

Re: [SIESTA-L] EIG2DOS Utility

Hi Johnny As it says in the .EIG file after the fermi energy(so it will be second line of the file) insert the values in a single line for example: -6.1655(Fermi energy which is the first line) 0.1 1000 -5 5 (peak width, number of points, Emin and Emax) you can change the peak width if

[SIESTA-L] Problem with Vibrator.....

Dear All, I am facing problem with vibra calculation. I have considered a supercell of 2 x 2 x 0 to get full phonon dispersion relation and I am getting The Systemlebel.FC matrix. But when i am going to calculate the eigen vectors and eigen values using vibrator executable( provided