The DOS and PDOS are calculated independently from the self-consistent runs. What you need to do is to increase the number of k-points in your Monkhorst-Pack mesh and concurrently to increase sampling points and to decrease the width of your Gaussan smearing. You can stop when you're happy with what you get; This a limiting procedure, there's nothing to it. Please also look at the archive; there is an extensive discussion on this point. Regards, ************************* Salvador Barraza-Lopez 3223 BI University of Illinois +1(217) 244 1964 (Office) https://netfiles.uiuc.edu/barrazal/www/ *************************
--- Begin Message ---Hello Roberto Veiga Thnx for send the web but my problem is this one I observed one thing that how can we find the width of the Gaussian broadening for Nanotubes bcos wen I chnage Gaussian broadening (0.02 to 0.20 eV) the DOS shape is t chnaged, specially the DOS at fermi level. Any Would you like to let me know how can we choose this parameter for Metal, Insulator, or Super conductor. ThnxRoberto Veiga <[EMAIL PROTECTED]> wrote: Dear Michael: about generating coordinates of carbon nanotubes, maybe you like to see my Internet-based applet (http://k.1asphost.com/tubeasp/tubeasp.asp). It generates both XYZ coordinates and a sample SIESTA input for carbon nanotubes of any chirality and number of unit cells, and also radially deformed. Regards, Roberto Veiga 2006/6/26, Michael Shin <[EMAIL PROTECTED]>: Thank you much navaratnarajah kuganathan I solved that problem now, but I observed one thing that how can we find the width of the Gaussian broadening for Nanotubes bcos wen I chnage Gaussian broadening (0.02 to 0.20 eV) the DOS shape is totally chnaged, specially the DOS at fermi level. Any Would you like to let me know how can we choose this parameter for Metl, Insulator, or Super conductor. Thnx navaratnarajah kuganathan <[EMAIL PROTECTED]> wrote: Dear Michael, I recomend to use two programmes for generating coordinates for carbon nanotubes.They are tube gen and wrapping.These can be downloaded from onlone.Addresses are http://turin.nss.udel.edu/research/tubegenonline.html and www.photon.t.u-tokyo.ac.jp/~maruyama/wrapping3/wrapping.html once you have the xyz or pdb files for nanotube you can visualise the structure of nanotubes in Crystal maker or Chemcraft.Using Chemcraft you can add atoms or chains. regards Kugan Michael Shin <[EMAIL PROTECTED]> wrote: Hello Users I read many artcicle about tranition metal(TM) or other element filled Nanotubes i.e [EMAIL PROTECTED] I know there are some softwares which can generate the atomic cordinates of Nanotube. I dont know how we can find the atmic cordinates for Fe filled Nanotubes, bcos Fe may be in BCC,FCC,Nanowires or in Atomic form. Is there any one who can help me in finding the cordinates of Fe or any other TM filled Nanotubes. I will be very thnkful for your help. Thnx Mich. --------------------------------- Talk is cheap. Use Yahoo! Messenger to make PC-to-Phone calls. Great rates starting at 1?min. --------------------------------- Yahoo! Messenger with Voice. PC-to-Phone calls for ridiculously low rates. --------------------------------- Do you Yahoo!? Next-gen email? Have it all with the all-new Yahoo! Mail Beta. --------------------------------- How low will we go? Check out Yahoo! Messengers low PC-to-Phone call rates.
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