learningmatter-mit / surface-sampling

MCMC-based algorithm for sampling surface reconstructions
https://github.com/learningmatter-mit/surface-sampling
MIT License
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Questions about sweep_num #5

Open vhjbhc opened 20 hours ago

vhjbhc commented 20 hours ago

Hello, author, I want to repeat the example of GaN in your article, There's a problem here: sampling_settings = {

"total_sweeps": 10,

"sweep_size": 64,

start_temp: 0.1, # in terms of kbT

"perform_annealing": False,

"alpha": 1.0, # no annealing

"canonical": True,

"num_ads_atoms": 50,

"require_distance_decay": True,

"require_per_atom_energies": True,

"adsorbates": ["Si"],

"run_folder": run_folder,}

Do I need to change the total_sweeps value here to 500,Then I don't need to change any other parameters.Thank you!

xiaochendu commented 17 hours ago

Hi, you might be following the Si example. Please check out the GaN example here: tutorials/GaN_0001.ipynb. And yes, please change total_sweeps to 500.

vhjbhc commented 8 hours ago

Thank you very much!