[QE-developers] Type of atom is too large

[Paolo Giannozzi]

You find parameter NSX  in Modules/parameters.f90. If you are sure that you
need more than 10 different atomic types (not atoms: types of atom), change
its value and recompile.

Paolo

On Tue, Dec 11, 2018 at 11:42 AM Yang Zhou [el16yz] <el16yz at leeds.ac.uk>
wrote:

> Dear Sir or Madam,
>
> I am the beginner of Quantum Espresso. I am doing the DFT calculation on
> an octamolybdate which has 14 different types of atom in the super cell.
> The crash appear when I try to run the PW. The error statement is "ntyp
> too large, increase NSX".
>
> I have checked the user list for this problem, but I failed to find
> solution to it. It will be very appreciated if you can solve this problem
> for me. Thank you.
>
> Best wishes
> Yang
>
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> developers at lists.quantum-espresso.org
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>


-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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