Hi,
First of all I have to say that you are doing e remarkable job. It’s a rally inspiring for us, young scientist, to see that not every one in the world is trying to make money, and that there are greatest rewards for intellectual work than $: usefulness of our work, for instance.
And there’s where my problem lies: I’m having problems using exciting, mainly because it have many things poorly documented. The outputs, for instance, are almost unintelligible for me. I’ve to recognize that I’m new to the subject of computer calculus in material science, but I’m a just graduate physicist and hopefully the typical user of the Exciting code, I’m not alone.
It’s really uncommon for a person to switch programs, one you dominate a software (or package) it’s difficult to switch to another, that’s why I think that the most common user of the code will be those who are both, learning the code and the physics behind it.
I have made a search on the Internet and find some almost-equivalent packages: ABINIT, SIESTA, PWscf (all they free) and Wien2k.
I’m, for instance, studding the physics of the problem using the Wien2k manual and a pepper from one of the siesta authors “Phonons and related crystal properties from density-functional perturbation theory, S. Baroni, S. de Gironcoli, A. Dal Corso, and P. Giannozzi, Rev. Mod. Phys. 73, 515 (2001)”.
I’m firmly decided to use EXCITING and to contribute to the diffusion of the code, mainly because I find (maybe I’m wrong) that it’s the most powerful of the LAPW codes available (perhaps equaled by Wien2k) and because the most users it have the better will become, because of the bug finding process and the potentially contributors the users would be.
Going to the point: the documentation of the code have been done (from my very particular point of view) having in mind a very experienced user, someone highly specialized in the topic. This peoples (I think) aren’t really the most numerous “potential users” of the code, so, perhaps you (developers) should give us (beginners) more attention.
I’m not talking about the physics behind the code (not mainly), I’m thinking on the code Inputs and Outputs (this last ones aren’t documented at all). There are thing that a programmer has in mind from the beginning and rules that it apply (generalities), that would be very easy to say once, but very hard for a user to have to find it for himself.
It’s hard to have to deal with acronyms without the proper background; a documented output would ease the pain of learning the secrets of the code and the LAWP calculus.
As an example of “complex calculus-for dummies documented” package I like to mention ABINIT, it´s very well documented and have tutorials and stuffs that make you feel comfortable with the idea of making such calculations.
I’m not using ABINIT, because they use pseudo potential, I think only using Full Potential,will my calculus succeeded (maybe, I´m wrong again).
Well, I think that enough. Sorry for make of this poster a “Mile long letter”, I’m just trying to give you feedback, and by the way, get some help understanding the outputs of the code.
Tanks a lot, and again, you have done a great job,
M.
If you would like to refer to this comment somewhere else in this project, copy and paste the following link:
You have a point about the sparse documentation. This will be improved upon as we approach version 1.0. In the mean time, your best options are to run the examples (I'll keep adding new examples with every release), read the FAQ, and post (and answer) questions on the Forums.
Thanks for the feedback
Kay.
If you would like to refer to this comment somewhere else in this project, copy and paste the following link:
Hi,
First of all I have to say that you are doing e remarkable job. It’s a rally inspiring for us, young scientist, to see that not every one in the world is trying to make money, and that there are greatest rewards for intellectual work than $: usefulness of our work, for instance.
And there’s where my problem lies: I’m having problems using exciting, mainly because it have many things poorly documented. The outputs, for instance, are almost unintelligible for me. I’ve to recognize that I’m new to the subject of computer calculus in material science, but I’m a just graduate physicist and hopefully the typical user of the Exciting code, I’m not alone.
It’s really uncommon for a person to switch programs, one you dominate a software (or package) it’s difficult to switch to another, that’s why I think that the most common user of the code will be those who are both, learning the code and the physics behind it.
I have made a search on the Internet and find some almost-equivalent packages: ABINIT, SIESTA, PWscf (all they free) and Wien2k.
I’m, for instance, studding the physics of the problem using the Wien2k manual and a pepper from one of the siesta authors “Phonons and related crystal properties from density-functional perturbation theory, S. Baroni, S. de Gironcoli, A. Dal Corso, and P. Giannozzi, Rev. Mod. Phys. 73, 515 (2001)”.
I’m firmly decided to use EXCITING and to contribute to the diffusion of the code, mainly because I find (maybe I’m wrong) that it’s the most powerful of the LAPW codes available (perhaps equaled by Wien2k) and because the most users it have the better will become, because of the bug finding process and the potentially contributors the users would be.
Going to the point: the documentation of the code have been done (from my very particular point of view) having in mind a very experienced user, someone highly specialized in the topic. This peoples (I think) aren’t really the most numerous “potential users” of the code, so, perhaps you (developers) should give us (beginners) more attention.
I’m not talking about the physics behind the code (not mainly), I’m thinking on the code Inputs and Outputs (this last ones aren’t documented at all). There are thing that a programmer has in mind from the beginning and rules that it apply (generalities), that would be very easy to say once, but very hard for a user to have to find it for himself.
It’s hard to have to deal with acronyms without the proper background; a documented output would ease the pain of learning the secrets of the code and the LAWP calculus.
As an example of “complex calculus-for dummies documented” package I like to mention ABINIT, it´s very well documented and have tutorials and stuffs that make you feel comfortable with the idea of making such calculations.
I’m not using ABINIT, because they use pseudo potential, I think only using Full Potential,will my calculus succeeded (maybe, I´m wrong again).
Well, I think that enough. Sorry for make of this poster a “Mile long letter”, I’m just trying to give you feedback, and by the way, get some help understanding the outputs of the code.
Tanks a lot, and again, you have done a great job,
M.
You have a point about the sparse documentation. This will be improved upon as we approach version 1.0. In the mean time, your best options are to run the examples (I'll keep adding new examples with every release), read the FAQ, and post (and answer) questions on the Forums.
Thanks for the feedback
Kay.