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QM/MM Input: QM Part - CPMD Input<br />
&CPMD<br />
QMMM<br />
MOLECULAR DYNAMICS CP<br />
ISOLATED MOLECULE<br />
QUENCH BO<br />
ANNEALING IONS<br />
0.99<br />
TEMPERATURE<br />
300<br />
EMASS<br />
600.<br />
TIMESTEP<br />
5.0<br />
MAXSTEP<br />
10000<br />
TRAJECTORY SAMPLE<br />
0<br />
STORE<br />
100<br />
RESTFILE<br />
1<br />
&END<br />
Calculate the ionic temperature assuming an isolated molecule of cluster <br />
(does not invoke the cluster op4on SYMMETRY 0) <br />
QUENCH: veloci4es of ions, wavefunc4ons and the cell are ini4ally set to zero. <br />
BO: converge the wave func4on in the beginning of the MD run <br />
Simulated annealing: <br />
veloci4es are mul4plied by 0.99 in every step, i.e. 1% of the kine4c energy is removed. <br />
Ini4al temperature: choosen to be the temperature from the classical equilibra4on <br />
Fic44ous electron mass: tests should verify that adia4city condi4ons are met <br />
(allows to tune, together with TIMESTEP (here ≈ 1.2 fs), the decoupling of <br />
electronic and ionic degrees of freedom). <br />
Print op4on: 0 = no trajectory is wriben. <br />
Print op4on: the RESTART file is updated every 100 steps. <br />
Number of RESTART files that are wriben in turn
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