[QE-users] Questions on cp.x and pw.x

[Mahmoud Payami Shabestari]

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: mpayami at aeoi.org.ir
Phone: +98 (0)21 82066504
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