[Wien] Paramagnetic Calculation !

Re: [Wien] Paramagnetic Calculation !

tran Sat, 20 Apr 2019 10:49:21 -0700

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 <yadavdk...@gmail.com>
Reply-To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>
To: wien@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

Reference: https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18525.html