QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: hydro on November 8, 2015, 14:41

Title: Problem about ploting temperature profile
Post by: hydro on November 8, 2015, 14:41

Hi,
 I build a nanowire and test its thermal conductance, i follow the tutorial Calculating Interfacial Thermal Conductance using Molecular Dynamics , the nanowire i build is about 120 nm(about 9000 atoms), then i open MDAnalyzer plugin, plot the Temperature profile, I get the picture. and then  i build a nanowire about 200nm ( 13000 atoms), and use the same way to calculate,  and then i push the plot button in Temperature profile, I get nothong. So, how can i do to fix this problem？

Title: Re: Problem about ploting temperature profile
Post by: Julian Schneider on November 9, 2015, 12:44

Yes, I see it, as well. This is a bug. We'll fix it asap.
Thanks for pointing it out!

Title: Re: Problem about ploting temperature profile
Post by: hydro on November 10, 2015, 07:58

Thank you very much!  if  this bug will have been fixed, please tell me.  or can i get the temperature gradient without GUI, just in ATKPython?

Title: Re: Problem about ploting temperature profile
Post by: Julian Schneider on November 10, 2015, 12:58

The fix will be included in the ATK-2015.1 version, which will be released soon.
Unfortunately, the bug is in the backengine itself, so there is no easy workaround in ATK.
If it's an urgent matter for you, I can provide a temporary script to calculate the temperature profile for the large cell.