QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: yangjian911x on January 19, 2014, 07:49

Title: PhononTransmissionSpectrum and TransmissionSpectrum of Bi2Te3
Post by: yangjian911x on January 19, 2014, 07:49

Dear sir:
  I am studying about the thermoelectric performance of Bi2Te3. I got the structure and calculator in ATK with ATK-DFT. I have run it for about 4 days, but I have not gotten the result.
  I will appreciate if you can point out reasons or problems!
  Than you very much!

Title: Re: PhononTransmissionSpectrum and TransmissionSpectrum of Bi2Te3
Post by: Anders Blom on January 19, 2014, 23:58

Phonon calculations can be extremely time-consuming, but you could lower the computational demand by checking the amount of vacuum in the XY plane (look in the log file for the "Automatically detected repetitions" - you definitely want this to be 1 x 1 in the XY plane).

The phonon calculations parallelize very well, so that would be the other way to improve performance. If you are running this in serial, for DFT with that many atoms, I fear it can take weeks or months, to be honest.

Btw, it looks like your electrodes might be a bit short in Z (for the electronic part).

Title: Re: PhononTransmissionSpectrum and TransmissionSpectrum of Bi2Te3
Post by: yangjian911x on January 20, 2014, 01:49

  Thank you very much, sir! ;)
 
  I will try again later.