12 lines
351 B
Markdown
12 lines
351 B
Markdown
# DFT PAW physical adsorption simulations and analysis with GPAW+ASE
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## Running simulations:
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1. **cd** to target simulation directory
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2. gpaw -P 6 python prepare_adsorbent.py
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3. gpaw -P 6 python prepare_adsorbate.py
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2. gpaw -P 6 python adsorption.py
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## Analyzing results:
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1. **cd** to the directory with this **README.md**
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2. python .../analysis.py
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