When extracting force constants, there is no change in the force constant when setting different temperatures #69
Description
hello,
My purpose is to calculate the phonon lineshape, and here I need to specify the temperature, and the manual says that this temperature needs to be consistent with the temperature when extracting the force constant.
But the problem is that when I extract the force constant and set different temperatures, the output force constant does not change.
For example, I use this command： extract_forceconstants -rc2 4.5 -rc3 3.21 --temperature 300 or 400 or 500.
I also tried to modify the code in src/extract_forceconstants/option.f90, like
if (lo_status .ne. 0) stop
call cli%add(switch='--temperature', &
help='Temperature for self-consistent solver.', &
required=.false., act='store', def='300', error=lo_status)
But the output force constant remains unchanged.
And the output from extracting force constants has this information:
... short summary of simulation:
number of atoms: 320
number of configurations: 20
timestep (fs): 1.00000
average temperature (K): 0.00000
thermostat set to (K): 300.00000
average pressure (GPa): 2.21853
Which parameter controls the average temperature?
Looking forward to your reply, thank you very much.