[QE-users] Problem running relax and vc-relax after soft mode phase transition theory

[Shahar Zuri]

Dear Users,

I am trying to recreate the phase transition of Fe4N P2/m at 10GPa.
I am trying to run the following .in file to get the new atomic positions:

&CONTROL
  calculation = 'relax'
  etot_conv_thr =   5.0000000000d-05
  forc_conv_thr =   1.0000000000d-04
  outdir = './out/'
  pseudo_dir = './pseudo/'
  tprnfor = .true.
  tstress = .true.
  verbosity = 'high'
/
&SYSTEM
  degauss =   1.4699723600d-02
  ecutrho =   600
  ecutwfc =   100
  ibrav = 0
  nat = 7
  nspin = 2
  ntyp = 2
  occupations = 'smearing'
  smearing = 'cold'
  starting_magnetization(1) =   3.1250000000d-01
  starting_magnetization(2) =   1.0000000000d-01
/
&ELECTRONS
  conv_thr =   1.0000000000d-09
  electron_maxstep = 80
  mixing_beta =   4.0000000000d-01
/
&IONS
  ion_dynamics='bfgs',
/
ATOMIC_SPECIES
Fe     55.845 Fe.pbe-spn-kjpaw_psl.0.2.1.UPF
N      14.0067 N.pbe-n-radius_5.UPF
ATOMIC_POSITIONS crystal
Fe           0.5000000000       0.5000000000       0.0000000000
Fe           0.7294000000       0.0000000000       0.7293000000
Fe           0.7640500000       0.0000000000       0.2358700000
Fe           0.0000000000       0.5000000000       0.0000000000
Fe           0.0000000000       0.5000000000       0.5000000000
Fe           0.5000000000       0.5000000000       0.5000000000
N            0.7489400000       0.5000000000       0.7489300000
K_POINTS automatic
9 9 9 0 0 0
CELL_PARAMETERS angstrom
      5.2478000000       0.0000000000       0.0000000000
      0.0000000000       3.7198000000       0.0000000000
      0.0000000000       0.0000000000       5.2478000000

I got this information from the following paper:
Spontaneous magnetization-induced phonons stability in c0-Fe4N crystalline
alloys and high-pressure new phase

However, my process is killed before starting self consistancy iterations.
How can I solve this issue?

The original structure at 0GPa was calculated and optimized by the
following scf calculation:

&CONTROL

  calculation = 'scf'

  etot_conv_thr =   5.0000000000d-05

  forc_conv_thr =   1.0000000000d-04

  outdir = './out/'

  prefix = 'aiida'

  pseudo_dir = './pseudo/'

  tprnfor = .true.

  tstress = .true.

  verbosity = 'high'

/

&SYSTEM

  degauss =   1.4699723600d-02

  ecutrho =   600

  ecutwfc =   100

  ibrav = 0

  nat = 5

  nosym = .false.

  nspin = 2

  ntyp = 2

  occupations = 'smearing'

  smearing = 'cold'

  starting_magnetization(1) =   3.1250000000d-01

  starting_magnetization(2) =   1.0000000000d-01

/

&ELECTRONS

  conv_thr =   1.0000000000d-09

  electron_maxstep = 80

  mixing_beta =   4.0000000000d-01

/

ATOMIC_SPECIES

Fe     55.845 Fe.pbe-spn-kjpaw_psl.0.2.1.UPF

N      14.0067 N.pbe-n-radius_5.UPF

ATOMIC_POSITIONS crystal

Fe           0.0000000000       0.5000000000       0.5000000000

Fe           0.5000000000       0.5000000000       0.0000000000

Fe           0.5000000000       0.0000000000       0.5000000000

Fe           0.0000000000       0.0000000000       0.0000000000

N            0.5000000000       0.5000000000       0.5000000000

K_POINTS automatic

9 9 9 0 0 0

CELL_PARAMETERS angstrom

      3.7727505860       0.0000000000       0.0000000000

      0.0000000000       3.7727505860       0.0000000000

      0.0000000000       0.0000000000       3.7727505860

Best wishes,
*Shahar Zuri | PhD student*
*Lifshitz research group*
Technion institute of technology
Schulich chemistry faculty, Solid-State institute, Hellen-Diller quantum
center
M +972-52-2769169 | shaharzuri at gmail.com, shaharzuri at campus.technion.ac.il
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