Dear Dr.Steve/Dr.Axel and all,
I am simulating two materials with different lattice (bcc and fcc).
First case is a system where the bcc lattice is in the center of fcc lattice.
Second case is a system where bcc lattice material is in interface with fcc lattice material.
I were success to simulate those two cases (at temperature 300K), however I felt the results was not right.
When I checked the RDF function, I saw the two material have gone to the liquid phase.
From experimental data, it should be in a crystalline state at this 300K room temperature.
I checked to see the log file, and found the temperature have become very high, more then 2000K.
Actually I want to simulate with different elevated temperatures.
The simulation used the script:
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read_data twomaterials.dat
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dt = 0.0005
thermo 1000
.................
.................
.................
velocity all 300.0 dist gaussian
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#fix 1 mat1 npt term 300. 300. 10. iso 0.01 0.01 0.01
#fix 2 mat1 npt term 300. 300. 10. iso 0.01 0.01 0.01
fix mat all npt term 300. 300. 10. iso 0.01 0.01 0.01
..............
.............
run 100000
#end
My questions to all of you:
1) May you explain to me what and happened?
2) Is my script input wrong?
3) How to make sure the temperature is fixed during npt simulation?
For your information:
However, if I simulate the two materials separately ( not mixed), everything is good.
Only if i mixed the two material then the results were bad.
Thanks for your reply.
best regards
Arkundato
Physics student