In addition to atomic positions that break the symmetry, there seems to
be a serious problem with the Mnpbe-spn-kjpaw_psl.1.0.0.UPF PAWset. Try
Mn.pbe-spn-kjpaw_psl.0.3.1.UPF instead.
Paolo
On 7/5/26 12:41, [email protected] 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
_______________________________________________________________________________
The Quantum ESPRESSO Foundation stands in solidarity with all civilians
worldwide who are victims of terrorism, military aggression, and indiscriminate
warfare.
--------------------------------------------------------------------------------
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
