Dear all, I was run molecular dynamics with the car-Parrinello (cp.x). First I did the relaxation of the electronic wavefunction ( I don't know if it necessary to do it, because I get the positions from previous ab initio calculation). Second I did the relaxation of ionic coordinates ( an electon + ion damped dynamics). Then, I did MD simulation with thermostat to know which temperature (T) that the system is stable at . My questions are: - How can I know the T in which the system will be stable? - How can I plot the structure of geometry in each T as a function of time (t) to show if the geometry is preserved? - How can I plot the distance of bonds as a function of t ? - Which information can I get from file "cp.pos" and How can I get it ?
Best Regards, FADOUA EL YAHYAOUI PhD-student in Physics of High energy-simulation& modeling University Mohammed V-Rabat Morocco
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