[DFTB-Plus-User] Calculation is not finished
penazzi at uni-bremen.de
Thu Jan 21 08:18:39 CET 2016
No, you should first relax your system with a periodic dftb calculation, as a whole. Otherwise I do not understand which boundary conditions you would impose on point 3.
Your system is pristine, you only have to relax a supercell and then you can use the relaxed one to build the ribbon. This is also explained in the tutorial I linked you.
Sent from my iPad
> On 21 Jan 2016, at 05:49, <u3129004 at edu.gifu-u.ac.jp> <u3129004 at edu.gifu-u.ac.jp> wrote:
> Dear Dr. Gabriele,
> Thank you very much for yor advice.
> Yes. I would like to calculate the transmission for this system relaxed
> by conjugate gradient method. So the process is like following?
> 1. contact calculation of relaxed source by using dftb_in.hsd.source
> which includes "Driver= ConjugateGradient"
> 2. contact calculation of relaxed drain by using dftb_in.hsd.drain which
> includes "Driver= ConjugateGradient"
> 3. calculation of relaxed device's geometry
> 4. calculation of transmission by uploading the geometry of device and
> contacts, and using dftb_in.hsd.device
> Thank you very much in advance,
> ----- Original Message -----
>> Dear Kazuma,
>> are you aware that you are trying to relax the system during the
>> transport calculation? In such a system you should relax just a unit
>> cell and build your device+leads configuration starting from that.
>> The scc part for such a ribbon should take no longer than few minutes
>> any machine.
>>> On 01/20/2016 07:12 AM, u3129004 at edu.gifu-u.ac.jp wrote:
>>> Dear DFTB+ user,
>>> Now I am calculating the transmission for armchair graphene
>>> terminated by hydrogen. I think this system is not so large, but it
>>> takes very long time. It is repeating "COMPUTING DENSITY MATRIX" and
>>> SOLVING POISSON EQUATION". I attached my input file.
>>> It would be very helpful if you could give me any advice.
>>> Thank you very much in advance,
>>> Kazuma KIHIRA
>>> Environmental & Renewable Energy Systems Division
>>> Graduate School of Engineering, Gifu University
>>> E-mail:u3129004 at edu.gifu-u.ac.jp
>>> DFTB-Plus-User mailing list
>>> DFTB-Plus-User at mailman.zfn.uni-bremen.de
>> Dr. Gabriele Penazzi
>> BCCMS - University of Bremen
>> phone: +49 (0) 421 218 62337
>> mobile: +49 (0) 151 19650383
>> DFTB-Plus-User mailing list
>> DFTB-Plus-User at mailman.zfn.uni-bremen.de
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