Dear QE users,
I have 2x2x1 VS2 hexagonal structure and almost same 2 input files.
First input has 5 atomic types and the atoms are labeled as V1, V2, V3, V4 for
Vanadium and S for Sulphur.
Second input has 2 atomic type and the atoms are labeled as V for Vanadium and
S for Sulphur.
After
Hi,
I'm trying DFT+U calculation with spin orbit and noncollinear. However the
current working version is giving the "Hubbard manifold with zero occupations
is not allowed" error.
Then I downloaded the developed version. It is not giving any error anymore but
occupation of hubbard levels are
3 Çarşamba 20:04
Kime: Mustafa Özgür ; Iurii TIMROV
; Quantum ESPRESSO users Forum
Konu: Re: Zero occupations of Hubbard levels
Dear Mustafa,
I do not mange to reproduce your problem.
I have used the latest development version of Quantum ESPRESSO (QE) from Gitlab
(downloaded on 8 February 2
CH-1015 Lausanne, Switzerland
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From: users on behalf of Mustafa
Özgür
Sent: Tuesday, February 7, 2023 8:50:06 AM
To: users@lists.quantum-espresso.org
Subject: [QE-users] Zero occupations of Hubbard levels
Hi,
I'm try
