[SIESTA-L] unit cell-nanotube
Dear siesta user Is there any Code to give us coordinate atomic of a arbitrary (n,m) nanotube?(Or any program) particularity in a flexible way, so that we can define it (in case of Graphyne-nanotubes) -- BEST Drogar Fr.W Uni
Re: [SIESTA-L] unit cell-nanotube
Dear drogar, Download and install demo version 'Nanotube modelar' from foloowing link http://www.jcrystal.com/products/wincnt/ You can generate any nanotube with coordinates. Note them manually. Regards Vikas Thakur SOS Physics Jiwaji University, Gwalior M.P. India. From: Drogar droga...@gmail.com To: siesta-l siesta-l@uam.es Sent: Monday, 17 June 2013 12:58 PM Subject: [SIESTA-L] unit cell-nanotube Dear siesta user Is there any Code to give us coordinate atomic of a arbitrary (n,m) nanotube?(Or any program) particularity in a flexible way, so that we can define it (in case of Graphyne-nanotubes) -- BEST Drogar Fr.W Uni
Re: [SIESTA-L] unit cell-nanotube
On 06/17/2013 09:28 AM, Drogar wrote: Dear siesta user Is there any Code to give us coordinate atomic of a arbitrary (n,m) nanotube?(Or any program) Hi, you can do that at least with: GDIS http://gdis.sourceforge.net/ VMD http://www.ks.uiuc.edu/Research/vmd/ ASE https://wiki.fysik.dtu.dk/ase/ Gabriele particularity in a flexible way, so that we can define it (in case of Graphyne-nanotubes) -- BEST Drogar Fr.W Uni
Re: [SIESTA-L] unit cell-nanotube
Try TubeGen (http://turin.nss.udel.edu/research/tubegenonline.html). A good starting point for CNTs in general is http://nanotube.msu.edu/. Herbert On 17/06/13 08:28, Drogar wrote: Dear siesta user Is there any Code to give us coordinate atomic of a arbitrary (n,m) nanotube?(Or any program) particularity in a flexible way, so that we can define it (in case of Graphyne-nanotubes) -- BEST Drogar Fr.W Uni -- Herbert Fruchtl Senior Scientific Computing Officer School of Chemistry, School of Mathematics and Statistics University of St Andrews -- The University of St Andrews is a charity registered in Scotland: No SC013532
Re: [SIESTA-L] unit cell-nanotube
you can use quantumwise trial version. http://www.quantumwise.com/ On Mon, Jun 17, 2013 at 1:57 PM, Herbert Fruchtl herbert.fruc...@st-andrews.ac.uk wrote: Try TubeGen (http://turin.nss.udel.edu/**research/tubegenonline.htmlhttp://turin.nss.udel.edu/research/tubegenonline.html ). A good starting point for CNTs in general is http://nanotube.msu.edu/. Herbert On 17/06/13 08:28, Drogar wrote: Dear siesta user Is there any Code to give us coordinate atomic of a arbitrary (n,m) nanotube?(Or any program) particularity in a flexible way, so that we can define it (in case of Graphyne-nanotubes) -- BEST Drogar Fr.W Uni -- Herbert Fruchtl Senior Scientific Computing Officer School of Chemistry, School of Mathematics and Statistics University of St Andrews -- The University of St Andrews is a charity registered in Scotland: No SC013532
[SIESTA-L] PDOS: Is there a way to specify radius of projection?
Hello, I have a question about PDOS calculations with siesta. Is there a way to specify the radius around the atoms in which the projection is carried out? This option exists in different other dft codes like vasp (http://cms.mpi.univie.ac.at/vasp/vasp/RWIGS.html). Any help would be very welcome. Thanks Benedikt Ziebarth
Re: [SIESTA-L] PDOS: Is there a way to specify radius of projection?
Hi Benedikt, SIESTA does not need projections, as the basis orbitals are localized on the atoms. You get naturally the chemical information one is used to. Plane-wave codes such as vasp do need projections to get some kind of local information from the delocalized basis. Alberto On Mon, Jun 17, 2013 at 4:28 PM, Benedikt Ziebarth benedikt.zieba...@kit.edu wrote: Hello, I have a question about PDOS calculations with siesta. Is there a way to specify the radius around the atoms in which the projection is carried out? This option exists in different other dft codes like vasp ( http://cms.mpi.univie.ac.at/**vasp/vasp/RWIGS.htmlhttp://cms.mpi.univie.ac.at/vasp/vasp/RWIGS.html ). Any help would be very welcome. Thanks Benedikt Ziebarth
