Re: [SIESTA-L] bug in PDOS

2008-02-28 Thread Yurko Natanzon
Dear David, Thank you very much for your report. I also confirm this bug for SIESTA 2.0. SIESTA didn't calculate DOS and PDOS when I used standard input from the manual, but with energies as integers: %block ProjectedDensityOfStates -20 10 0.200 500 eV %endblock ProjectedDensityOfState

[SIESTA-L] Spin-Polarized Pseudo for C

2008-02-28 Thread Simon Dubois
Dear all, I am presently trying to generate a spin-polarized pseudo for Carbon and I encounter some surprises when using the "s" and "r" options of ATOM (s : Spin-polarized calculation, non-relativistic. r: Relativistic calculation, obviously polarized.). Indeed, while I am using the same cutoff

[SIESTA-L] bug in PDOS

2008-02-28 Thread David Strubbe
Hello developers, There is a bug in the way SIESTA reads the ProjectedDensityOfStates block which can cause the number of energy points to be read incorrectly. The energy range and broadening are read as the first three values on the line, but the number of energy points is read as the first inte

[SIESTA-L] NVT to NVE

2008-02-28 Thread P E LANDERVILLE III
I'm currently trying to run MD on an equillibrated structure. My problem is that I think that I need a VERLET_RESTART file to use the XV file from the equilibrated structure, but all that I have is a NOSE_RESTART file. Can anyone suggest a way to generate a VERLET_RESTART file from the NOSE_RE