Topics

1

General Questions and Answers / Job Manager won't work

« on: July 22, 2020, 00:49 »

Hello,
I have been working with QuantumATK 2019, and recently experienced some problem as follows:
I start the application, and by using Builder, I built my structure. Then I go to Script Generator and add calculation Optimization and Analysis to the simulation. Finally, I try to run it. This is the part that I have a problem with. After I click on Job Manager, it never goes to the Job Manager page to run the simulation. Could you please give me some advice to resolve this issue. Thank you,

2

General Questions and Answers / Raman Spectra, Phonon band structure

« on: March 21, 2020, 01:25 »

I tried to simulate the MoSe2 mono-layer with a different percentage of vacancy for Se. And I want to have a phonon bandgap graph as well as Raman spectra for that. I have tried different ways of calculations (like LDA, GGA, with different pseudopotentials). The calculation ran completely but when it wanted to calculate phonon band structure and Raman spectra it didn’t give any output for them. Could anyone please help me with that.