ABINIT Discussion Forums

Thank you, I will see and try about your suggestion --- and sorry, the end of semester has come up, so I have a lot of work to do, and I hadn't had a chance to look for any replies.

I hope this is the correct sub-forum to post this. I have been trying to replicate some of the results from some of the tutorials with Aluminum substituted by Copper. Currently I am stuck on the equivalent of the 4th tutorial. I downloaded the 29-Cu.LDA.fhi and 29cu.pspnc pseudopotentials listed on ...

Thank you very much! I figured there had to be a way. I'll check the details to fine tune an appropirate input file. I suspected my former student had a few variables set incorrectly for gold, but since he graduated over a year ago and have not been in touch with him, I was at a loss at what he had ...

I have simple question, before I plunge into reading a lot and finding out that it is futile: Is Abinit capable of calculating the frequency dependent linear dielectric response of condutors? I am reading the tutorial on "optic" and I have also read Ref. 1 of the optic help file found at a...

Thank you once again. I will certainly try your suggestion, since I did think it was a bit high at 40

Thank you for your reply! And yes, it does help. I prepared some data sets for Li, O, and Nb (*not* with a Bloechl but rather a Vanderbilt scheme for pseudization) for a calculation on LiNbO3, and when I realized I needed and Ecut higher than 40 hartree to achieve convergence on the order of 1 part ...

Hello, this is my first post in the forum. I'm relatively new doing PAW calculations. I have a question regarding crystal symmetries and the atomic basis: is the value of ecut dependent on them? Specifically for convergence of Etotal. What I mean, do crystals with more complex symmetry (than, say, c...