[Wien] Need assistance
Dear Wien2k Community, I am a new user of Wien2k code. I want to know if it is possible to do simulation study of quantum dots using Wien2k. Actually, I am about to start a research on quantum dots based materials for intermediate band solar cells. Therefore, I really need to know the potential of Wien2k package. Could you please help me? With kind regards Mohammed Lawal___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Need assistance
Hello Mohammad, It all depends what you want to do. Wien2k is optimal for calculating properties of periodic structures, so it is mostly recommended for bulk. For confinement effects aperiodic code is recommended. However it is unlikely you will ever be able to calculate optical properties of anything larger than a small cluster aperiodically (extrapolation is of course a useful tool). I myself do use periodic DFT to estimate surface adsorption on colloidal quantum dots, so you'll have to pick the right tool for whatever you are interested in. Regards, Michael Sluydts Op 15/05/2013 9:37, Lawal Mohammed schreef: Dear Wien2k Community, I am a new user of Wien2k code. I want to know if it is possible to do simulation study of quantum dots using Wien2k. Actually, I am about to start a research on quantum dots based materials for intermediate band solar cells. Therefore, I really need to know the potential of Wien2k package. Could you please help me? With kind regards Mohammed Lawal ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Need assistance
Hi Mohammed, Just complementing Michael's answer, in some cases, the quantum dot is so "big" that confinement and surface effects can be neglected. If this is your case, I believe that WIEN2k may be safely used. All the best, Luis 2013/5/15 Michael Sluydts > Hello Mohammad, > > It all depends what you want to do. Wien2k is optimal for calculating > properties of periodic structures, so it is mostly recommended for bulk. > > For confinement effects aperiodic code is recommended. However it is > unlikely you will ever be able to calculate optical properties of anything > larger than a small cluster aperiodically (extrapolation is of course a > useful tool). > > I myself do use periodic DFT to estimate surface adsorption on colloidal > quantum dots, so you'll have to pick the right tool for whatever you are > interested in. > > > Regards, > > Michael Sluydts > > > Op 15/05/2013 9:37, Lawal Mohammed schreef: > > Dear Wien2k Community, > I am a new user of Wien2k code. I want to know if it is possible to do > simulation study of quantum dots using Wien2k. Actually, I am about to > start a research on quantum dots based materials for intermediate band > solar cells. Therefore, I really need to know the potential of Wien2k > package. Could you please help me? > With kind regards > Mohammed Lawal > > > > ___ > Wien mailing > listw...@zeus.theochem.tuwien.ac.athttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > > > > ___ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > > ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] How to use structeditor
Dear all, I want to make Fe/Co/Al (5 trilayers) multilayer structure on Si(100) using structeditor, It's possible or not? Thanks and Regards Vishal Jain ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] How to use structeditor
Hello Vishal, Everything should be possible in the structeditor, since in the end it just represents the structure by a matrix of positions. Some scripting may be needed though so be sure to look up some octave/matlab tutorials if you're not familiar with it. You can either use the makesurface function to make slabs of each material and then combine them using mergestruct or just matrix operations (possibly after moving them with movealla). Alternatively you can just make a Si slab with makesurface and start adding to it with functions like addatom (and maybe make your own function to add an entire layer). You'll have to use some geometry to make sure everything ends up in the right spot though and make sure that you are working in the right coordinate system (of the eventual cell, surface.lat2car is a useful property there). Check the helpstruct command to get an idea of what all is possible (and after that you can always send another email with more specific questions). Regards, Michael Sluydts Op 15/05/2013 17:28, vishal jain schreef: Dear all, I want to make Fe/Co/Al (5 trilayers) multilayer structure on Si(100) using structeditor, It's possible or not? Thanks and Regards Vishal Jain ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Need assistance
Hi Michael and Luis, Thank you for the response. With regards Mohammed From: Luis Ogando To: A Mailing list for WIEN2k users Sent: Wednesday, May 15, 2013 7:38 PM Subject: Re: [Wien] Need assistance Hi Mohammed, Just complementing Michael's answer, in some cases, the quantum dot is so "big" that confinement and surface effects can be neglected. If this is your case, I believe that WIEN2k may be safely used. All the best, Luis 2013/5/15 Michael Sluydts Hello Mohammad, > >It all depends what you want to do. Wien2k is optimal for calculating properties of periodic structures, so it is mostly recommended for bulk. > >For confinement effects aperiodic code is recommended. However it is unlikely you will ever be able to calculate optical properties of anything larger than a small cluster aperiodically (extrapolation is of course a useful tool). > >I myself do use periodic DFT to estimate surface adsorption on colloidal quantum dots, so you'll have to pick the right tool for whatever you are interested in. > > >Regards, > >Michael Sluydts > > >Op 15/05/2013 9:37, Lawal Mohammed schreef: > >Dear Wien2k Community, >>I am a new user of Wien2k code. I want to know if it is possible to do >>simulation study of quantum dots using Wien2k. Actually, I am about to start >>a research on quantum dots based materials for intermediate band solar cells. >>Therefore, I really need to know the potential of Wien2k package. Could you >>please help me? >>With kind regards >>Mohammed Lawal >> >> >> >> >> >>___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > >___ >Wien mailing list >Wien@zeus.theochem.tuwien.ac.at >http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >SEARCH the MAILING-LIST at: >http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > > ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] Structeditor related
Dear All I try to test ag.struct file for learn use of structeditor tool I found following error octave:1> s=loadstruct("ag.struct") octave:2> showstruct(s), sh: 1: tcsh: not found octave:3> Thanks and Regards Vishal Jain ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html