On 17/12/2022 19:16, Impact Group via users wrote
The final atomic positions in the output is as follows
[...]
But the same material is getting relaxed properly in vasp and its input
can be procured from the same link
are you saying that it is not "getting relaxed properly"? What is wrong
in the output you report?
Paolo
--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216
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