ABINIT Discussion Forums

hello
I'm new in solid state calculations, I would like to know if ETOT (in the output of Abinit) is the band energy average in the
lower band

I also would like to know what part of the energy different contributions are the eigenvalues for each band

thanks in advance!!!!

raff

Dear raff,

raff wrote:I would like to know if ETOT (in the output of Abinit) is the band energy average in the lower band

I quote:
"the (pseudo) total energy (Etot) in Hartree [This is not the total energy of the system, since the pseudopotential approximation has been made : a constant energy (in the frozen-core approximation) should be added to the present pseudo total energy in order to obtain a total energy, that includes the contributionts from the core electrons. Since only differences of total energy matter (except is extremely rare cases), one can work with this pseudo energy like if it were the true total energy, except that the missing constant depends on the pseudopotential that has been used. Thus one has to perform differences of pseudo energies between simulations that use the same pseudopotentials]."

raff wrote:I also would like to know what part of the energy different contributions are the eigenvalues for each band

The band eigenvalues you can also find in the output file just above the Etot section - "Eigenvalues (hartree) for nkpt=". They are given for each band (nband) and k-point you specified in your input file.

As you are a beginner, I would strongly suggest you to read first the help files

http://www.abinit.org/documentation/helpfiles/for-v5.8/users/abinis_help.html

and the tutorials

http://www.abinit.org/documentation/tutorials

before starting to do something serious or posting more questions.

I hope you'll enjoy your work!
Cheers!

Igor L.