ABINIT Discussion Forums

Thank you dear Eric, unfortunately I did not find the cif file of the compound Cs2CuP3S9, I wish that if you fell on it, you send it to me.
thank you.
DAHAME

Dear friends good day, can any one help me by sending the CIF file of Cs2CuP3S9
cordially
Dahame

Thank you for everyone, of course I tried with all the proposed solutions, but the error persists

Dear friends; I tray to calculate some proreties (NLO, Elastic..) in 6 dataset, and my calculation always stops at the beginning of 6th datasat with following message:[/b][/b] k-point set must have full space-group symmetry there is no match for kpt 1 transformed by symmetry 2 Action: change kptopt ...

is there anyone who can help me on the rprim of monoclinic system
a=6,6465 b=15,6995 c=6,0306 Angstrom (alpha=90 beta=110,961 gamma=90)
thank you in advance

Hi friend; I'm working on Onl and elastic properties for the family compounds (I-III-VI2) for example ( CuInS2) with space group I-42d (122), it's tetra I. I use the five detset in Onl test + 6th detset for strain response, and when it starts the latest one (6), it sends me error as follow, and I tr...

my dear friends ABINIT users, I have a problem with calculating the ONL, and I think it is in the choice of pseudoptentiel, I use (LDA-FHI) so I was sending you, by question: what are the pseudopotentials that are suitable for calculating ONL, and piezoelectric, thank you for all.

I have a tetragonal structure with a single atom in (0,0,0) and Acell (4 4 6). My space group is (I4-2D) (N° 122). I used rprim, acell and scalecart as indicated in the site of abinit. rprim 4 0 0 acell 3*1 scalecart 3*1 Chksymbreak 0 0 4 0 2 2 6 The problem is that abinit does not recognize the spa...

Hi my friends. I am doing a NLO calculation, unfortunately the electric current is interrupted in the middle of ndtset4. my question is: are there a way to not repeat all atomic displacements already accomplished.