[QE-users] nscf Calculation crash

[Paolo Giannozzi]

Code version and compiler?

On 11/25/25 11:42, Aditya Putatunda wrote:
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> Dear Prof. Giannozzi,
> 
> I am trying to calculate the ferromagnetic bands in EuS using this Eu 
> paw pseudopotential containing f-orbitals. The scf step went alright and 
> I obtained a 7 muB FM ground state. However, the process crashes in any 
> of the nscf steps with the following error:
> 
>       Message from routine qes_read:scf_convType:
>       error reading n_scf_steps
>       Message from routine qes_read:algorithmic_infoType:
>       error reading uspp
> 
>   %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 
> %%%%%%%%
>       Error in routine qes_read: matrixType (10):
>       required attribute rank not found, can't read further, stopping
>   %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 
> %%%%%%%%
> 
> 
> Do you think there's an easy fix out of this? It'd be a big help as we 
> are trying to push for some features that are not present in VASP. I 
> have attached the relevant files for your reference.
> 
> Regards,
> Aditya Putatunda
> CNR-SPIN

-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216