ABINIT Discussion Forums

Dear all,
I am a beginner in the ABINIT code,
ABINIT implements a variable Ecut-off that is repeated in each file and on which I ask the question.
1.What is the physical meaning of this variable.
2.How to choose the value of this variable for each system, is that it depends on the number of atoms or type of atoms or other parameters.
3. Is there a theoretical formula for calculating this variable.

Best regards.

Dear ham,

As mentioned in
http://www.abinit.org/documentation/hel ... lcome.html
you should read some basic material about DFT + planewaves.

Best regards,
X

Is there a specific document in the tutorial to read this information !
Best regards

Dear ham,

You cannot expect to learn the basic things about the DFT and plane wave by using the ABINIT forum ...

As mentioned in
http://www.abinit.org/documentation/hel ... lcome.html
you should make some effort by yourself. I cut and paste the relevant section :
"Before following the tutorials, you should have read the "new user's guide", as well as the pages 1045-1058 of the paper "Iterative minimization techniques for ab initio total-energy calculations: molecular dynamics and conjugate gradients", by M.C. Payne, M.P. Teter, D.C. Allan, T.A. Arias and J.D. Joannopoulos, Rev. Mod. Phys. 64, 1045 (1992) or, if you have more time, you should browse through the Chaps. 1 to 13 , and appendices L and M of the book Electronic Structure. Basic Theory and Practical Methods. R. M. Martin. Cambridge University Press (2004) ISBN 0 521 78285 6. The latter reference is a must if you have not yet used another electronic structure code or a Quantum Chemistry package."

You might also start reading the papers mentioned in the bibliography section of the ABINIT Web :
http://www.abinit.org/documentation/hel ... raphy.html

Best regards,
X

Dear Mr gonze,

Thank you very much Mr Gonze for your reply.

Best regards