[QE-users] Error in the phase diagram for metallic material

[Gulshan Kumar]

Hi,
I am facing a problem regarding the phase transition for PbS, moreover I am
following the research article: "*Liu, S., Guo, M., Yu, S. et al. Hidden
pressure-stabilized lead reservoirs in Earth’s mantle. Nat Commun 17**,
2913 (2026). https://doi.org/10.1038/s41467-026-69772-8
<https://doi.org/10.1038/s41467-026-69772-8>* " to check the
initial correctness, i am using same pseudopotential and also got same
values of all the phases for atomic positions and lattice parameters as
they got at high pressures,  and used the phonopy-qha similar to what they
used, so my question is that what i might be doing? Because the PM3M phase
is metallic, is that the reason why I am getting an incorrect value?  At 20
GPa, they report a phase transition at 2600 K, while I get it at 380
K, which is a huge difference.
Here I am attaching the plot for the same (literature and ours), which I
got, and the input file starting for PM3M:

&CONTROL
  calculation = 'scf'
  prefix = 'pbs'
  outdir = './out_super/'
  pseudo_dir = './pseudo'
  tprnfor = .true.
  tstress = .true.
  disk_io = 'low'
  wf_collect = .false.
/
&SYSTEM
  ibrav = 0
  nat = 128
  ntyp = 2
  ecutwfc = 100
  ecutrho = 800
  occupations = 'smearing'
  smearing = 'mv'
  degauss = 0.01
  nosym = .true.
/
&ELECTRONS
  conv_thr = 1.0d-9
  mixing_beta = 0.3
/
K_POINTS automatic
2 2 2 0 0 0
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