Re: [SIESTA-L] About VariableCell CG calculation

Hai-Ping, The output file you attached is incomplete... Also, depending on the system, only 50 steps for vc optimization may not be enough. I am doing calculations for 32 atoms in graphene and sometimes it gets close to 90 CG steps. Also (very basic but worth asking), have you done convergence te

[SIESTA-L] About VariableCell CG calculation

Hi ,All . I am trying to do TiO2-anatase bulk calculation, with the pseudopotentials and basis-sets from siesta web. I found that i could not successfully finish the variable cell calculation with proper lattice parameters. The atomic coordinates and lattice vectors are taken from MaterialStudi

Re: [SIESTA-L] Nanotube coordinates

I would definitely relax the coordinates. They might have been obtained with different pseudopotentials, exchange-correlation functionals, basis sets, or just be input coordinates for calculations prior to relaxation. Marcos > Hello Dear users > We can see recent e-mails relate to Carbon Nanotu

Re: [SIESTA-L] Confusion with output

Thank you ! I just found my wrong typing for it after submitting this message. Regards, hai-ping On 7/13/06, Andrei Postnikov <[EMAIL PROTECTED]> wrote: On Thu, 13 Jul 2006, lan haiping wrote: | Hi, All! | | I have a confusion with siesta's output . | I have set the AtomicCoordinatesFormat

Re: [SIESTA-L] Nanotube coordinates

Hello Dear users We can see recent e-mails relate to Carbon Nanotubes coordinates, for example some one mentiond http://www.ccl.net/cca/data/fullerenes/index.shtml where we can see coordinates realted to Carbon. Should we realx these coordinates bcos some time I downlad cordinates from d

[SIESTA-L] nanotube coordinates

Dear Roberto,Li and Mohammad, Thanks for your reply and suggestions.I have found coordinates for (10,10) tube from Nanotube modeller(latest version).Thanks again. Sincerrly kuganathan - Yahoo! Music Unlimited - Access over 1 million s

Re: [SIESTA-L] Nanotube coordinates

Kuganathan You can definitely program the coordinates for any capped tubes. The program is divided into two parts: one for the unit cell of a tube body and the other for the caps suitable for the tube. You then combine both parts. Here are two good references for your program: 1. 'Physical P

Re: [SIESTA-L] Nanotube coordinates

Dear Navaratnarajah: here you have capped (5,5) and (10,0) nanotubes. I hope it be useful for you. Regards, Roberto 2006/7/13, navaratnarajah kuganathan <[EMAIL PROTECTED]>: Dear Siesta users, I am performing calcualtions on carbon nanotubes.Could you please suggest any method for generatin

Re: [SIESTA-L] Confusion with output

Hai Ping The exact output coodinates are shown below the line of "outcoor: Atomic coordinates (Ang):" in each CG move. Lan Li On Jul 13 2006, lan haiping wrote: Hi, All! I have a confusion with siesta's output . I have set the AtomicCoordinatesFormat to* Ang*, But i found the atomic coor

Re: [SIESTA-L] Confusion with output

On Thu, 13 Jul 2006, lan haiping wrote: | Hi, All! | | I have a confusion with siesta's output . | I have set the AtomicCoordinatesFormat to* Ang*, | But i found the atomic coordinates in output with the same values in *Bohr . | * | ** | Part of output is below, would you please help me ? Yes.

[SIESTA-L] Confusion with output

Hi, All! I have a confusion with siesta's output . I have set the AtomicCoordinatesFormat to* Ang*, But i found the atomic coordinates in output with the same values in *Bohr . * ** Part of output is below, would you please help me ? regards, Hai-Ping *Input :* ** *AtomiCoordinatesFormat Ang %

Re: [SIESTA-L] Nanotube coordinates

Dear Kuganathan, I don't know whether there is any program for creating capped nanotubes with specific chiralities or not. However, since the diameter of Fullerene C240 and diameter of (10,10) carbon nanotube are almost the same, you can use half of fullerene C240 as a cap for (10,10) carbon nano

[SIESTA-L] Nanotube coordinates

Dear Siesta users, I am performing calcualtions on carbon nanotubes.Could you please suggest any method for generating coordinates for capped nanotubes for (10,10) tube or any tubes.Awaiting to hear from you. Sincerely Kuganathan - Do you Yaho

Re: [SIESTA-L] Vibra in siesta 2.0

On Thu, 13 Jul 2006, bipul rakshit wrote: | hello siesta user, | i am doing the phonon calculation with the help of Vibra from the siesta2.0 package. | i am doing PtN with LDA approximation. But in the dispersion plot only two modes are seen. Why not all the modes are visible. | i am sendi

[SIESTA-L] transiesta

hi all I wanted to know how can i get the transiesta routine which the developers want to integrate with the next version of siesta. Is there a way that this package can be given independent of the siesta package. thanks -- M.Sairam Swaroop Theoretical Sciences Unit JNCASR,Jakkur Bangalore-64 IN

[SIESTA-L] Vibra in siesta 2.0

hello siesta user, i am doing the phonon calculation with the help of Vibra from the siesta2.0 package. i am doing PtN with LDA approximation. But in the dispersion plot only two modes are seen. Why not all the modes are visible. i am sending the input files used in the calculation ptn.fd

[SIESTA-L] manual for siesta-2.0

hello siesta users, can any body tell me where i got the detail description of all the options of siesta-2.0, in detail. Especially i am intrested in the Vibra package. - Find out what India is talking about on Yahoo!