Hi. I checked my question 2, and found that in AUTOPILOT block only the parameters related to MD can be modified and NOT the parameters related to electronic structure.
So, please ignore my question 2, and I am looking for answers to questions 1 and 3. Mahmoud Dear QE Experts, Hi. 1- I am running a cpmd simulation and would like to constrain the code uses all the values of input parameters (except for atomic positions and velocities) from the original cp.in file. How can I make it? 2- One way to achieve the goal in the 1st question seems to be using AUTOPILOT rules and set the values at each step. Is it possible to use some form of a "do loop" for the "on_step" variable? 3- I am also interested to do 'md' calculation with pwscf and have the same question as mentioned in question 1. 4- In 'md' calculation with pwscf code, I had specified the 'second_order' for both pot_extrapolation and wfc_extrapolation, but the code uses 'first_order'. How can I make it? Any comments is highly appreciated. Best regards, Mahmoud --------------------------------------- Mahmoud Payami NSTRI, AEOI, Tehran, Iran Email: [email protected] Phone: +98 (0)21 82066504 --------------------------------------------------------
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