[QE-users] [Probelm] Error in routine natomwfc_per_atom (1): m_start > m_end

[Paolo Giannozzi]

Your Ti and O pseudopotential files do not contain atomic wavefunctions. 
When using Hubbard U with the "ortho-atomic" option, atomic 
wavefunctions are required, also on atoms without a Hubbard U term, I 
think. With "atomic" option, it should work.

Paolo

On 14/02/2024 07:22, 임용식 wrote:
> 	
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> 	
> 
> 
> Hello all~
> 
> I'm now calculating the "vc-relax" of EuTiO3 material using Scalar 
> relativistic pseudopotentials. This material is antiferromanetic since 
> Eu atoms consist of up & down magnetization uniformly.
> 
> Recently, the problem occured while calculating "vc-relax" . The error 
> message is as follows:
> 
> --------------------------------------------------------------------
> 
> Error in routine natomwfc_per_atom (1):
> 
> m_start > m_end
> 
> --------------------------------------------------------------------
> 
> I don't know how to solve this problem. Although I searched the internet 
> to solve this problem, I couldn't find appropriate solution.
> 
> Please help me.
> 
> Thank you.
> 
> P.S     I attach Input file("scf.in") & Output one("stdout.txt").
> 
> 
> 
> Yongsik Lym
> 
> Gwangju Institute Science & Technology.
> 
> ------------------------------------------------------------------------
> *보낸 사람:* 임용식
> *보낸 날짜:* 2024년 2월 14일 수요일 오후 3:17
> *받는 사람:* users at lists.quantum-espresso.org 
> <users at lists.quantum-espresso.org>
> *제목:* [Probelm] Error in routine natomwfc_per_atom (1): m_start > m_end
> 
> Hello all~
> 
> I'm now calculating the "vc-relax" of EuTiO3 material using Scalar 
> relativistic pseudopotentials. This material is antiferromanetic since 
> Eu atoms consist of up & down magnetization uniformly.
> 
> Recently, the problem occured while calculating "vc-relax" . The error 
> message is as follows:
> 
> --------------------------------------------------------------------
> 
> Error in routine natomwfc_per_atom (1):
> 
> m_start > m_end
> 
> --------------------------------------------------------------------
> 
> I don't know how to solve this problem. Although I searched the internet 
> to solve this problem, I couldn't find appropriate solution.
> 
> Please help me.
> 
> Thank you.
> 
> Yongsik Lym
> 
> Gwangju Institute Science & 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