Dear all,
I'm calculation SHC of AlN and GaN with implementing tersoff potential to
GPUMD,
The results for AlN was reasonable but for GaN I have some sin noises as
attached on the result don't know why! The run.in file is as:
potential potentials/tersoff/NGa.tersoff.txt 0 1
velocity 300
ensemble nvt_ber 300 300 0.01
fix 0
time_step 1
dump_thermo 1000
run 1000000
ensemble heat_lan 300 200 10 1 10
fix 0
dump_position 10000
compute 0 10 1000 temperature
compute_shc 2 500 10000 5 6
run 20000000
I doubled the run time and averaging in compute_shc and the results became
even worse.
Any idea to fix the results?
thanks,
M. V.
________________
Mostafa Valadkhani
Department of Mechanical Engineering,
University of Tehran,
Tehran, Iran
mostafa.v68@xxxxxxxxx | valadkhani.m@xxxxxxxx
Attachment:
SHCGaN.pdf
Description: Adobe PDF document
