3:11 AM
To: Iurii TIMROV; Quantum ESPRESSO users Forum
Subject: Re: [QE-users] Problem in vc-relax calculation with Hubbard U in
magnetic system
Dear Iurri,
I tried with ibrav = 12, but it also ended up with a similar problem with the
lattice. I have submitted another calculation with ibrav= -12 a
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From: Vivekanand Shukla
Sent: Friday, November 25, 2022 5:30:59 PM
To: Iurii TIMROV; Quantum ESPRESSO users Forum
Subject: Re: [QE-users] Problem in vc-relax calculation with Hubbard U in
magnetic system
Dear Iurii,
Thank you for the reference links. I followed them
kanand Shukla; Iurii TIMROV
Subject: Re: [QE-users] Problem in vc-relax calculation with Hubbard U in
magnetic system
Dear Thomas Brumme,
I'm not familiar with the +U method and this is a general view.
- One possibility is the difference in the relaxation route achieving
the most stable sta
Dear Thomas Brumme,
I'm not familiar with the +U method and this is a general view.
- One possibility is the difference in the relaxation route achieving
the most stable state. In some cases, the system may be trapped in
quasi stable state.
Suppose that you get structure A in QE and struct
http://people.epfl.ch/265334
From: Vivekanand Shukla
Sent: Friday, November 25, 2022 5:30:59 PM
To: Iurii TIMROV; Quantum ESPRESSO users Forum
Subject: Re: [QE-users] Problem in vc-relax calculation with Hubbard U in
magnetic system
Dear Iurii,
Thank you for t
ivekanand Shukla
Sent: Friday, November 25, 2022 5:30:59 PM
To: Iurii TIMROV; Quantum ESPRESSO users Forum
Subject: Re: [QE-users] Problem in vc-relax calculation with Hubbard U in
magnetic system
Dear Iurii,
Thank you for the reference links. I followed them and ran some tests. It works
w
ehalf of Iurii
TIMROV via users
Sent: Friday, November 25, 2022 5:11:30 PM
To: users@lists.quantum-espresso.org
Subject: Re: [QE-users] Problem in vc-relax calculation with Hubbard U in
magnetic system
Dear Vivek,
> I want to predict the self-consistent Hubbard parameter using HP code.
.epfl.ch/265334
From: users on behalf of Vivekanand
Shukla
Sent: Friday, November 25, 2022 4:34:20 PM
To: users@lists.quantum-espresso.org
Subject: [QE-users] Problem in vc-relax calculation with Hubbard U in magnetic
system
Dear all,
I am trying to run a vc-relax
Dear all,
I am trying to run a vc-relax calculation for CoPS3 in bulk with the Hubbard U
parameter. CoPS3 results in off-lattice parameters without Hubbard U. I checked
it with VASP, and it seems realistic. However, in QE, the Hubbard U parameter
has no effect on the lattice parameter. It remai
