[SIESTA-L] plotting difficulty

Dear all, I know this is not directly related to siesta, but I really need you to share your experience with me. I have managed to plot my graphs with xmgrace. But I am not quite familiar with the setting of my data on the graphs. Do you have any idea of how to : 1. set the fermi level to

[SIESTA-L] plotting band-structure

Hi everyone, I am sorry that this question may be so wierd. I have tried to plot the band structure by gnuplot but whatever I did the high symmetry points are not being mentioned correctly. I have tried so much, but I could not manage to do it. Is it possible that I have the script you use

[SIESTA-L] Polarization grid

Dear all, In my calculations on the nanowires, I have used the polarization grid to calculate the LO-TO splittings in the wires. But, it seems that I have problem arranging the digits in the polarization grid. The grid I have used is as follows: %block PolarizationGrids 8 1 1 no 8 8 1 no 1

[SIESTA-L] passivation unconverged

Hello all, I have ran siesta for different diameters of bare nanowires of zinc oxide, well converged and good results achieved. But Now I have passivated the wires and I have put the bond length of H-Zinc and H-Oxygen as 1.55 and 0.98 Angstrom respectively. But I could not converge the scf

[SIESTA-L] problem with pdosxml

Dear all, Happy 2009. I have calculated the PDOS in the files I have converged and now I want to plot DOS for different orbitals. I saw the files: m_orbital_chooser.f90, m_pdos.f90 and pdos.f90 in the UTIL, also in the mailing list I saw a fortran file for plotting the DOS ?!?! Please let me

[SIESTA-L] H-passivation

Hi, Does anybody have the experience of saturating the dangling bonds with hydrogen? how can we have the coordinates of H atoms? Regards, Catrina

Re: [SIESTA-L] ./optical e2.dat

=3.14159265; eV=((1/$1)*H)/(2*PI*Elec); Har=eV/27.2113845; Cheers, Marty 2008/12/7 catrina desport [EMAIL PROTECTED] To all respected siesta users, I have compiled siesta with gfortran. After compiling optical from utility when I write ./optical e2.dat, I receive segmentation fault. What's

Re: [SIESTA-L] [SUSPECTED-SPAM] Re: [SIESTA-L] ./optical e2.dat

Hello, can you run the regular siesta (compiled with gfortran) ? yes I can. I also do not receive segfaults while I compile other .f files in utility, this has occured only for optical what should I change in it to get the run? Regards, Catrina From:

Re: [SIESTA-L] URGENT (supercell for bulk)

Dear Andrei Postnikov, I am sorry if my words were confusing. Actually, it is not the matter of imitating at all. I just wanted to know if having supercell for some systems like bulk hexagonal helps to get better answers. I didn't enclose their article to keep it from judgements, but in a

Re: [SIESTA-L] URGENT (supercell for bulk)

, making supercell does not change anything at all because of periodic boundary conditions! so you just waste the computation time if you do it. regards, Yurko 2008/11/25 catrina desport [EMAIL PROTECTED]: Dear Andrei Postnikov, I am sorry if my words were confusing. Actually, it is not the matter