[QE-users] [SPAM] nscf calculation error

[Paolo Giannozzi]

I am afraid (for you) that the origin of your problem is in your 
compiler. There is nothing wrong in your xml file: it looks exactly like 
the one that I generate and subsequently read

Paolo
On 3/25/24 09:33, Максим Кузнецов wrote:
> 25.03.2024, 11:02, "Paolo Giannozzi" <paolo.giannozzi at uniud.it>:
> 
>     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
> 
>   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