Hi,
Hongyi Zhao wrote:
...
1- As for the total energy, should we use the final energy for E_KS,
i.e., something like the following one in the ouput file of siesta:
siesta: E_KS(eV) = -2456.6000
Yes. Moreover, there should be a further line "total energy" or so,
that should match
the above.
I mean, should I use some corrections in order to obtain the total
energy for the computations of strain energy?
The above is THE ENERGY for whatever conditions you impose.
2- In order to obtain the total energy at a specific strain, after I
strained the system, then should I do the full relaxation with
MD.VariableCell = False?
Yes, safest. In any case you can judge by yourself if relaxations
beyond the 1st SCF
cycle matter for your system or not: all needed numbers are there.
Bye,
Roberto
