[QE-users] [SPAM] nscf calculation error

[Paolo Giannozzi]

I don't see how what you describe may happen, unless:
- you are reading data files produced by earlier code versions, or
- you are using some exotic, little-tested option.
Please provide the input data and maybe also the xml data produced in 
the scf run

Paolo

On 3/24/24 19:30, Максим Кузнецов wrote:
> 
> Dear users,
> I encountered the following problem:
> sсf calculation works correctly, but when I try to run nscf calculation 
> I get the following error:
>    Atomic positions and unit cell read from directory:
>       ./out/KFeS2.save/
>       Message from routine qes_read:symmetriesType:
>       error reading nsym
>   %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>       Error in routine qes_read: matrixType (10):
>       required attribute rank not found, can't read further, stopping
>   %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> However all tests in test-suite passed.
> QE version 7.3.1
> I'll be very grateful for reply!
> 
>   
> 
> Sincerely,
> Kuznetsov Maksim,
> Masters student,
> Kazan Federal University.
> 

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