Thank you Nick. What confused me is the Temperature column in the .MDE file, generated during a CG calculation. If that column was not there I would not have had this confusion. Regards Kausala ________________________________________ From: [email protected] [[email protected]] on behalf of Nick Papior Andersen [[email protected]] Sent: Friday, 20 June 2014 5:55 PM To: [email protected] Subject: Re: [SIESTA-L] Temperature during CG calculation
The CG method only involves geometry relaxation, i.e. it is not an MD simulation. Consider that a temperature "smears" out the atomic positions around the equilibrium positions and CG is finding the equilibrium position, in rough words. If you want to simulate a temperature MD simulation (which is different from the CG method) then you need to utilise verlet or some of the other available methods. This is not to say that you cant find the equilibrium positions using any of the other MD methods, however, you need to analyse the data to extract the equilibrium position. :) All of this is also explained in the manual for the individual flags. Please consult the manual for all the flags you are in doubt of. 2014-06-20 9:28 GMT+02:00 Kausala Mylvaganam <[email protected]<mailto:[email protected]>>: Dear SIESTA users, I did a calculation on gold using MD.TypeOfRun conjugate gradient. One of the output files called md_comp.MDE (attached herewith) gives information on the T, KS energy, Total energy, Volume and Pressure for every step during the optimization procedure. In my input (attached herewith), I specified the MD.InitialTemperature and the MD.TargetTemperature as 300K. However, I find that the Temperature in the md_comp.MDE file is 0 K. Can anyone give me an explanation for this? Why the temperature is always 0 K?? Thanks. Best regards Kausala -- Kind regards Nick
