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CPMD Output<br />
• Header <br />
– Date when the calcula4on was started. <br />
– Version of CPMD, date of compila4on. <br />
• Technical informa4on <br />
– Computa4on environment <br />
• &INFO (op4onal) contents <br />
• &CPMD: summary of parameters read in from &CPMD <br />
or their respec4ve default se~ngs <br />
• Addi4onal output files, e.g. <br />
– RESTART.1 /LATEST: final state of the system (binary) <br />
• needed for calcula4ons that need a converged wavefunc4on as star4ng point <br />
• LATEST: stores the name of the last restart file <br />
– GEOMETRY.xyz: coordinates in Å readable by most vis. prog. <br />
– GEOMETRY: coordinates/veloci4es/forces in a.u.