Introduction to ASE - Quantum Espresso
Introduction to ASE - Quantum Espresso
Introduction to ASE - Quantum Espresso
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Different types of calcula<strong>to</strong>rs<br />
1) <strong>ASE</strong> writes input file<br />
2) <strong>ASE</strong> starts Fortran code (maybe in parallel)<br />
3) <strong>ASE</strong> waits for Fortran code <strong>to</strong> finish<br />
4) <strong>ASE</strong> reads output file<br />
Same as above, except that the Fortran code doesn’t s<strong>to</strong>p - it<br />
waits for a new input file with new coordinates (dacapo).<br />
Pure Python solution. For parallel calculations, the Python<br />
interpreter runs on all processes (GPAW).
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