[Wien] Paramagnetic Calculation !

[tran at theochem.tuwien.ac.at]

Hi,

A paramagnetic phase consists of randomly oriented magnetic moments.
This is more difficult to simulate than FM, AFM and NM since in
principle this requires the use of a supercell. See for instance this:
https://journals.aps.org/prb/abstract/10.1103/PhysRevB.87.195139

F. Tran

On Saturday 2019-04-20 19:25, Dinesh Yadav wrote:

>Date: Sat, 20 Apr 2019 19:25:36
>From: Dinesh Yadav <yadavdk072 at gmail.com>
>Reply-To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
>To: wien at zeus.theochem.tuwien.ac.at
>Subject: [Wien] Paramagnetic Calculation !
>
>Dear wien2k experts,
>   I am well familiar with procedures of ferromagnetic, antiferromagnetic and nonmagnetic calculations by wien2k.
>But I don't know how to calculate paramagnetic calculation.
>I want to check ground state energy for all these four magnetic calculations.
>Then. what is the procedure for paramagnetic calculations??
>Would you please kindly help me.
>
>Thanks in advance !!
>
>Regards,
>Dinesh Yadav
>Central Department of Physics
>Tribhuvan University, Kathmandu, Nepal
>
>
>