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General Questions and Answers / Re: Job Manager won't work
« on: July 25, 2020, 01:33 »
Dear MrJo,
Thank you so much, it works.
Thank you so much, it works.
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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,
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,
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General Questions and Answers / Re: Raman Spectra, Phonon band structure
« 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.
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.
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General Questions and Answers / Re: Raman Spectra, Phonon band structure
« 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,
Could you please let me know how I can send you the Python scripts and log files. Thank you,
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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.
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