QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: mjavani on March 21, 2020, 01:25

Title: Raman Spectra, Phonon band structure
Post by: mjavani 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.

Title: Re: Raman Spectra, Phonon band structure
Post by: Petr Khomyakov on March 23, 2020, 01:53

Please provide the python scripts and related log files for these calculations. 

Title: Re: Raman Spectra, Phonon band structure
Post by: mjavani on March 23, 2020, 18:08

Hello Petr,
Could you please let me know how I can send you the Python scripts and log files. Thank you,

Title: Re: Raman Spectra, Phonon band structure
Post by: Petr Khomyakov on March 24, 2020, 19:54

You may attach it your Forum post, see Attachments and other options when creating a post.
 

Title: Re: Raman Spectra, Phonon band structure
Post by: mjavani on March 25, 2020, 17:54

Thank you petr,
Please see the attachments. These are the files for my try to get a phonon band structure and Raman spectra for MoSe2 without vacancy. First, I try to get results for MoSe2 without vacancy and If I can resolve the problem for MoSe2 without vacancy then I want to have the same results for MoSe2 with different percentages of vacancies for Se. I really appreciate your help.

Title: Re: Raman Spectra, Phonon band structure
Post by: Petr Khomyakov on March 30, 2020, 12:58

There is an error message in your log file, essentially meaning that "MemoryError: Unable to allocate the required storage. This is probably caused by insufficient available memory."