QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: wot19920302 on May 13, 2016, 09:52

Title: time needed to calculate dynamical matrix with DFT
Post by: wot19920302 on May 13, 2016, 09:52

Dear QuantumWise staffs:
           To save time  to calculate Dynamic Matrix with DFT, I use two methods to test :
          Method one(script 1) includes three bolcks: New calculator , Dynamical Matrix and Phonon transmission spectrum.
          Method two (script 2) includes two blocks: New calculator and Dynamical Matrix(when I get this Dynamical Matrix, I use analyse from .... to calculate Phonon transmission spectrum and it just needs 8 second!) .
          But the problem is that the method one have been calculating for 2 days and unfinished; the method two have finished only for 1 day 2 hours. I can't understand why these two methods need very different time. script 1 is method one(New calculator , Dynamical Matrix and Phonon transmission spectrum); script 2 is method two(New calculator and Dynamical Matrix), script 3 is  the calculation of Phonon transmission spectrum analysed from Dynamical Matrix got from script 2.  I will be grateful for your kindness if you can point out my mistakes.
           Best regards

Title: Re: time needed to calculate dynamical matrix with DFT
Post by: zh on May 14, 2016, 03:45

The supercell sizes in the script1.py and script2.py are slightly different. Please use 'diff script1.py script2.py' to see their difference.
The length of vector b in script2.py is larger than that in script1.py.