: Re: [QE-users] Spin counting in hp.x with paramagnetic metals
Dear Theo,
unrelated, but it's not a super good idea to describe a paramagnetic state with
a non magnetic calculation - many paramagnetic systems have still strong local
moments, that are disordered. At high pressure the local
*To:* users@lists.quantum-espresso.org
*Subject:* Re: [QE-users] Spin counting in hp.x with paramagnetic metals
Dear Theo,
How do you model the paramagnetic state? Please note that "paramagnetic"
and "nonmagnetic" state is not the same thing.
For nonmagnetic calculations there
lists.quantum-espresso.org<mailto:users@lists.quantum-espresso.org>
Subject: Re: [QE-users] Spin counting in hp.x with paramagnetic metals
Dear Theo,
How do you model the paramagnetic state? Please note that "paramagnetic" and
"nonmagnetic" state is not the same thing.
have been seeing.
Best wishes,
Theo Weinberger
PhD Student
University of Cambridge
From: users On Behalf Of Iurii
Timrov via users
Sent: Tuesday, September 12, 2023 10:31 AM
To: users@lists.quantum-espresso.org
Subject: Re: [QE-users] Spin counting in hp.x with paramagnetic metals
Dear Theo
rger
PhD Student
University of Cambridge
From: users On Behalf Of Iurii
Timrov via users
Sent: Tuesday, September 12, 2023 10:31 AM
To: users@lists.quantum-espresso.org
Subject: Re: [QE-users] Spin counting in hp.x with paramagnetic metals
Dear Theo,
How do you model the paramagnetic state? Ple
eople.epfl.ch/265334
From: users on behalf of Theo
Weinberger
Sent: Tuesday, September 12, 2023 11:21:03 AM
To: users@lists.quantum-espresso.org
Subject: [QE-users] Spin counting in hp.x with paramagnetic metals
Dear Quantum Espresso Users,
I have been using the hp.x code to calculate the H
Dear Quantum Espresso Users,
I have been using the hp.x code to calculate the Hubbard-U corrections for
correlated metallic systems in both their spin-polarised and paramagnetic
states.
In several materials I have noticed that the Hubbard-U value determined for a
material in its paramagnetic
