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@lists.quantum-espresso.org
<users@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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_______________________________________________
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
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