Mismatch between deformation potential constants reported in the original research paper and what I have calculated

AMSET
1

Dear Alex,

I have tried to calculate the deformation potential constants for the NbFeSb system (non-spin polarised and no SOC).

The deformation potential constants reported in the original paper of AMSET are:
1.1, 1.1, and 1.1 (for VBM) and 0.6, 1.6 and 1.6 (for CBM).

while below is what I am getting:

Reading bulk (undeformed) calculation
Reading deformation calculation in 01
Reading deformation calculation in 02
Reading deformation calculation in 03

Spacegroup: F4̅3m (216)

Found 3 strains:

  • [ 0.005 0.000 0.000 0.000 0.000 0.000]
  • [-0.005 0.000 0.000 0.000 0.000 0.000]
  • [ 0.000 0.000 0.000 0.005 0.000 0.000]

After symmetrization found 12 strains:

  • [ 0.005 0.000 0.000 0.000 0.000 0.000]
  • [-0.005 0.000 0.000 0.000 0.000 0.000]
  • [ 0.000 0.000 0.000 0.005 0.000 0.000]
  • [ 0.000 0.000 0.005 0.000 0.000 0.000]
  • [ 0.000 0.005 0.000 0.000 0.000 0.000]
  • [ 0.000 0.000 -0.005 0.000 0.000 0.000]
  • [ 0.000 -0.005 0.000 0.000 0.000 0.000]
  • [ 0.000 0.000 0.000 0.000 0.000 0.005]
  • [ 0.000 0.000 0.000 -0.005 0.000 0.000]
  • [ 0.000 0.000 0.000 0.000 0.000 -0.005]
  • [ 0.000 0.000 0.000 0.000 -0.005 0.000]
  • [ 0.000 0.000 0.000 0.000 0.005 0.000]

Calculating deformation potentials

Valence band maximum:

  • band: 12 k-point: [ 0.00 0.00 0.50 ]

  • deformation potential:
    [[ 3.35 1.40 0.83]
    [ 1.40 3.35 1.40]
    [ 0.83 1.40 3.35]]

  • band: 13 k-point: [ 0.00 0.00 0.50 ]

  • deformation potential:
    [[ 3.34 1.38 1.79]
    [ 1.38 3.34 1.38]
    [ 1.79 1.38 3.34]]

Conduction band minimum:

  • band: 14 k-point: [ 0.00 0.50 0.50 ]
  • deformation potential:
    [[ 1.62 0.13 0.13]
    [ 0.13 3.80 0.09]
    [ 0.13 0.09 3.80]]

Including bands 9—17.

My INCAR is:
ENCUT=520
NPAR=8
ISTART=0
#ICHARG=2

IBRION = -1
ADDGRID = True
EDIFF = 1E-8
PREC = Accurate
NSW = 1
ICORELEVEL = 1 # needed to write the core levels to OUTCAR

ISMEAR=0; SIGMA=0.01

#POSCAR is
Nb Fe Sb
1.00000000000000
0.0000000000000000 2.9786631939765909 2.9786631939765909
2.9786631939765909 0.0000000000000000 2.9786631939765909
2.9786631939765909 2.9786631939765909 -0.0000000000000000
Nb Fe Sb
1 1 1
Direct
0.0000000000000000 0.0000000000000000 0.0000000000000000
0.7500000000000000 0.7500000000000000 0.7500000000000000
0.5000000000000000 0.5000000000000000 0.5000000000000000

K-points:
K-Spacing Value to Generate K-Mesh: 0.018
0
Gamma
16 16 16
0.0 0.0 0.0

electronic configurations for each element in POTCAR file:
Nb: 4p5s4d
Fe: d7 s1
Sb: s2p3

2

Hi, I calculated my system considering SOC and found the same problem as you that amset cannot output the deformation.h5 file when calculating the deformation potentials and found that the Found X strains and After symmetrization found Y strains do not agree(X≠Y).How did you solve it?