KoroLion/RAU_MasterStudy
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RAU_MasterStudy/thesis/dft_modelling
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KoroLion b877caedca thesis and sem4
2025-06-04 20:04:29 +03:00
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README.md thesis and sem4 2025-06-04 20:04:29 +03:00
requirements.txt thesis and sem4 2025-06-04 20:04:29 +03:00

README.md

DFT PAW physical adsorption simulations and analysis with GPAW+ASE

Running simulations:

  1. cd to target simulation directory
  2. gpaw -P 6 python prepare_adsorbent.py
  3. gpaw -P 6 python prepare_adsorbate.py
  4. gpaw -P 6 python adsorption.py

Analyzing results:

  1. cd to the directory with this README.md
  2. python .../analysis.py