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CPMD Input<br />
• General <br />
– Sec4ons: &NAME … &END <br />
– KEYWORDS in upper case, otherwise ignored <br />
– Sequence of sec4ons not important <br />
• Minimal input: 3 sec4ons <br />
– &CPMD … &END <br />
• Type of calcula4on: <br />
e.g. wave func4on op4miza4on, geometry op4miza4on, CPMD, … . <br />
– &SYSTEM … &END <br />
• System parameters: symmetry, cell, cutoff <br />
• Symmetry, shape and size of the simula4on cell <br />
– &ATOMS … &END <br />
• Atomic coordinates (cartesian) <br />
• Pseudopoten4als