[QE-users] problem with convergence of MnTe altermagnet hexagonal phase

[Paolo Giannozzi]

Replace the approximate positions:

Te           0.3333000000       0.6667000000       0.2500000000
Te           0.6666000000       0.3333000000       0.7500000000

with more exact ones, e.g.:

Te           0.3333333333       0.6666666667       0.2500000000
Te           0.6666666667       0.3333333333       0.7500000000

Note that the code finds 2 symmetries in the former case, 12 in the 
latter. For reasons I ignore, PAW gives strange results when you are 
very close to (bit not exactly in) a symmetric case

Paolo


On 7/5/26 12:41, buganski at agh.edu.pl wrote:
> 
> Dear All,
> 
> I have been trying to reproduce the results from this paper:
> https://www.mdpi.com/1996-1944/18/11/2637 . The authors calculated the
> bands structure with and without spin-orbit coupling to show broken
> time-reversal symmetry. The structure under consideration is hexagonal
> MnTe phase with three atoms in a unit cell (cif included)
> I started the scf calculations with nspin=2 using pbe-paw
> pseudopotential by A. Dal Corso (names in the qe input file). It does
> not converge with scalar-relativistic pseudopotential. However, with
> full-relativistic approach and cg diagonalization the convergence of
> 5D-5 is achievable but
> cannot go lower. The problem with scalar-relativistic calculations
> occurs in the first iteration where scf accuracy skyrockets above the
> total energy.
> I tired lowering the ecutrho to 505, using different mixing_beta, from
> 0.1 to 0.7 or using different mixing_mode. I also tried changing
> startingwfc to 'atomic' what makes computation stable for first few
> iterations and than it once again disconverge.
> Authors of the paper used VASP but it should be possible in Quantum
> Espresso.
> 
> Can you give me a hint what should I try to solve this issue? The dos
> computed with soc looks to work as it is similar to what is shown in the
> paper (I did not set J parameter because it is not implements in QE for
> PAW pseudo). But I would like to see the time-reversal symmetry being
> broken for lsda calculations.
> 
> Input and output files for one of the tests is attached. I use QE v. 7.3
> on the cluster using 8 nodes with 48 cores.
> 
> If I missed important information to resolve the issue, please, message
> me.
> 
> Best regards,
> Ireneusz Buganski
> AGH University of Krakow
> 
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine Italy, +39-0432-558216