On 15/04/2023 17:05, jiale shen wrote:
Error in routine vcut_init (1):
non-orthorombic case untested
ibrav= 2
this means FCC lattice: the three axis are not orthogonal. The
"exxdiv_treatment" you selected:
exxdiv_treatment='vcut_ws'
requires that the three axis are orthogonal (or, more exactly: nobody
has ever tested that it works if axis are not orthogonal). Admittedly
the error message could be more informative and more correctly spelled
Paolo
I only made minor parameter tweaks based on the original one, which I
think should not be the key cause of this error. How can I modify my
parameters to run smoothly?I would appreciate it if anyone could solve
this problem.
--
Best Regards
Jiale Shen
Ph.D. Student**
Beijing Institute of Technology
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--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216
_______________________________________________
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users
