CPMD_input_file - 0 0 CUTOFF 70.0 CHARGE +1...

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MOLECULAR DYNAMICS RESTART WAVEFUNCTION LATEST oPTIMIZE WAVEFUNCTION oPTIMIZE GEOMETRY rESTART WAVEFUNCTION LATEST rESTART WAVEFUNCTION COORDINATES LATEST CONVERGENCE 0.00001 0.0001 STORE 100 MAXSTEP 50 ODIIS 5 GDIIS 3 QUENCH BO TEMPERATURE 300 TEMPCONTROL IONS 300 30 TIMESTEP 4.0 MOVIE 10 EMASS 400 ANGSTROM SYMMETRY 1 CELL 10.0 1.0 1.0
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Unformatted text preview: 0 0 CUTOFF 70.0 CHARGE +1 &END &ATOMS *H_BLYP.PP30 KLEINMAN-BYLANDER LMAX=S 9 xyz coordinate for nine hydrogen atoms *O_BLYP_glue KLEINMAN-BYLANDER LMAX=P 4 xyz coordinate for four oxygen atoms &END &DFT NEWCODE FUNCTIONAL BLYP GC-CUTOFF 1.D-8 &END &PROP POPULATION ANALYSIS MULLIKEN &END...
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CPMD_input_file - 0 0 CUTOFF 70.0 CHARGE +1...

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