Relaxation No Force

structure determination,...

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Relaxation No Force

Post by lilymali03 » Tue Jul 14, 2020 8:44 am


I am a relatively new user of Abinit. I am having some trouble with the V3Si cubic structure. Starting with the experimental lattice constants, I first relaxed the structure to find the optimized lattice constants, and it was able to converge. I plotted the structure using Xcrysden and it seemed to match. Then, I did my ecut, ngkpt, and tsmear convergences. But when I tried to run the relaxation again after that, the program was unable to find the ground state, and I ended up getting an error that "Dilatmx has been exceeded too many times." When I look at my output, the forces in each SCF cycle are extremely small, but the MD gradient cannot seem to converge. I am very confused as to why this is happening, and any help would be appreciated. I've attached my input and output files. Thank you!
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Re: Relaxation No Force

Post by ebousquet » Sun Aug 09, 2020 4:31 pm

Dear lilymali03,
Your problem is the same as in this post, at least the response is the same:
Best wishes,

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