[SIESTA-L] charged species

Hello, I am wondering if it is possible to use SIESTA to calculate bandstructure/DOS of molecular systems containing charged species (e.g. NH3+) cheers, Roza

Andrei Postnikov/Re: [SIESTA-L] Visualization of crystal structure

Hi, Thanks for the email. I am stuck with XCRYSDEN binary/source code availability for mac o/s. Thanks, Ghous > Hi, > concerning xcrysden with Siesta, you can look into > my presentation at the Lyon 2007 Siesta tutorial > > http://www.icmab.es/siesta/documentation/tutorials/Lyon-2007/Postniko

Re: 答复: [SIESTA-L] .bands file not getting generated

Hi Sorry for the late reply I added the Lattice constant myself but it now shows the warning xv file not found and aborts the calculation > i set SaveXV and MD.SaveXV as T but stil the error persists Searching the mailing list did not help as well Please help I have attached my input file -- re

Re: [SIESTA-L] Visualization of crystal structure

Hi, concerning xcrysden with Siesta, you can look into my presentation at the Lyon 2007 Siesta tutorial http://www.icmab.es/siesta/documentation/tutorials/Lyon-2007/Postnikov-visual.pdf and download the tools http://www.home.uni-osnabrueck.de/apostnik/Software/Sies2xsf.tar.gz Best regards Andr