[QE-users] Questions on cp.x and pw.x
Mahmoud Payami Shabestari
mpayami at aeoi.org.ir
Sat Jan 8 08:48:08 CET 2022
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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