Sorry for the typo: I meant a "collinear". And the cell consist of two same atoms.
Regards, Sitangshu On Sun, Nov 10, 2019 at 5:22 AM Sitangshu Bhattacharya < [email protected]> wrote: > Dear QEusers, > > Recently, I came across the force theorem concept (Phys. Rev. B 90, 205409 > (2014)) to determine the magnetic anisotropy energy (MAE) in magnetic > metals. After a basic understanding of the physics and workflow for > magnetic metals, I tried to execute the same for magnetic insulators (with > a gap). I am bit confused here as the workflow process is not mentioned > clearly anywhere (after googling tons of links in user-list) for magnetic > insulators. > > So, here the problem is: I have constructed a reduced dimensional crystal > with incomplete p orbitals. The cell has two atoms. I am expecting a strong > MAE as I have checked that the crystal is found to possess a strong SOC. > So the first step: I did a non-collinear and non-spin orbit computation > using a scalar relativistic pseudo to figure out the spin polarized charge > densities. Now here is the problem. > The input snippet, I used is: > &system > nspin = 2 > tot_magnetization=3 > occupations='smearing' > smearing='marzari-vanderbilt' > degauss=0.005 > > The out snippet at the end is obtained as > total magnetization = 3.00 Bohr mag/cell > absolute magnetization = 3.01 Bohr mag/cell > > Magnetic moment per site: > atom: 1 charge: 12.7978 magn: 0.6984 constr: > 0.0000 > atom: 2 charge: 12.7978 magn: 0.6984 constr: > 0.0000 > > Is this the correct flow to get the charge density for magnetic insuators? > Interestingly, > 1) The good news is that the above calculation converges! > But, > 2) The moments changes if I change tot_magnetization=1. > 2) If I use starting_magnetization(1) = say 1, then at the end, the > magnetization and moments are converged to zero with occupation=smearing. > 4) If I use occupations=fixed, the charge densities are not properly > calculated and produces error in the HOMO LUMO energy positions. > > I am clueless to what is happening! I would be glad for any response! > > With regards, > Sitangshu Bhattacharya > IIIT-Allahabad, India > > ********************************************** > Sitangshu Bhattacharya (সিতাংশু ভট্টাচার্য), Ph.D > Assistant Professor, > Room No. 2221, CC-1, > Nanoscale Electro-Thermal Laboratory, > Department of Electronics and Communication Engineering, > Indian Institute of Information Technology-Allahabad > Uttar Pradesh 211 012 > India > Telephone: 91-532-2922000 Extn.: 2131 > Web-page: http://profile.iiita.ac.in/sitangshu/ > Institute: http://www.iiita.ac.in/ > > -- ********************************************** Sitangshu Bhattacharya (সিতাংশু ভট্টাচার্য), Ph.D Assistant Professor, Room No. 2221, CC-1, Nanoscale Electro-Thermal Laboratory, Department of Electronics and Communication Engineering, Indian Institute of Information Technology-Allahabad Uttar Pradesh 211 012 India Telephone: 91-532-2922000 Extn.: 2131 Web-page: http://profile.iiita.ac.in/sitangshu/ Institute: http://www.iiita.ac.in/
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