ABINIT Discussion Forums

They are equivalent, just rotating x to y. There is always a large degree of freedom in choosing the primitive vectors (see the first chapters of Ashcroft+Mermin) m. If so, the different primitive vectors will make the corrresponding xred dataset diferrent also, am I right? Another issue is: in my ...

Hi all, I'm a new user of abinit. After read some explanations of the rprim, I've some some questions on the rprim's non-uniqueness. Say, for the Wurtzite (B4) Structure, the rprim can be taken as follows: (In the following form, I use comma to separate each matrix elements only to increase the read...

Hi all, In the tutorial of lesson_gw1 for abinit-6.6.1, we can see the following: dielectric constant = 13.8483 dielectric constant without local fields = 15.5527 In my case, I do the same calculations according to the tutorial and get the the following results: dielectric constant = 159.2169 dielec...