Dear users I'm carrying out a dynamical simulation for a hydroxide ion in a hydrated segment of a conductive polymer using the cp.x code of Quantum Espresso V6.1.
This is the general procedure I have been followed: Firstly, I perform an electronic minimization with fixed ions and cell to reach an electronic ground state. Secondly, I carry out an ionic relaxation run using damped molecular dynamics. After that, I add a random displacement of 0.01 a.u. to take out the ions from equilibrium to perform equilibration (NVT ensemble) and production (NVE ensemble) runs using verlet algorithm for both electrons and ions. However, I haven't be able to keep the adiabaticity of the system when I perform NVE and NVT simulations. In both cases, kinetic electronic energy always increases from magnitudes of 1e-6 eV to orders of 0.1-10 after few time steps, which is totally incorrect. I have tried with different electronic fictitious masses, time step sizes and pseudopotentials. I also performed a relaxation of the cell volume using vc-cp, add and thermostat for the electronic kinectic energy during the NVT runs, but nothing seems to work. What could you suggest to me to do? Very thanks in Advance. Sergio Castaneda Universidad Nacional de Colombia Medellin, Colombia
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