Hi German, Tuomo & folks,
From where did you get 5*8.67e-5?
Javier
Hi Javier,
8.6173e-05 is Boltzmann constant in metal units eV/K. According to statistical analysis average kinetic energy E=3/2boltzmanntemperature. We calculate temperature per atom with this.
Tuomo Hyvönen
Hi Tuomo,
That was wrong in my code?
I do not have 5*8.6173e-05
I have 1.5*8.6173e-05 so it's exactly 3/2*k*T.
Thank you,
German Samolyuk
2009/7/10 Tuomo Hyvönen <[email protected]...>:
Hi,
I see here’s some paraller conversation problems… In your SiC system shown here, there is “variable temp atom c_ke[]/(1.5*8.67e-5)”, of course that might be minor problem. Javier commented that and I noticed that just later, after i commented about boltzmann stuff. I think he ment about the decimals, not the factor.
This might be allready said or useless, but Udayagiri sai babu’s problem in his script, that i see here ,seems to be a mpi-problem.
Keep on computin’ folks!
Tuomo Hyvönen
2009/7/22 German Samolyuk <samolyuk@…24…>