[Pw_forum] Pseudopotential for indium

[Pascal Boulet]

Dear all,

We are working on some In-containing semiconductors M(1-x)In(x)L. M is supposed to be a smaller atom than In. We are facing the problem that when we vary x from 0 to 1 the cell parameters is decreasing instead of increasing. Although this may happen, it should not be the case here since ‘pure’ ML has a smaller cell parameter than ‘pure’ InL.

We have run some calculations on crystal indium using the PSL library pseudo potentials (both PAW and USPP). one of the calculated cell parameters are miles away from the experimental ones:
exp.: 3.2449 x 3.2449 x 4.9420 angström
calc.: 3.2715 x 3.2715 x 5.4541 angström

Does anyone have tested the In pseudo potentials of the PSL library or faced this problem with indium?

Thank you for your help and time.

Best regards

PS1. here are some information from the input file:

 calculation    = 'vc-relax’,
  etot_conv_thr  = 1d-7,
  forc_conv_thr  = 5d-5,
  ibrav          = 0,
   nat            = 2,
  ntyp           = 1,
  ecutwfc        = 45.d0,
  ecutrho        = 450.d0,
  nbnd = 18
&ELECTRONS
  conv_thr       = 1d-8,
&CELL
  press_conv_thr = 0.01d0,
  cell_factor    = 1.5,
ATOMIC_SPECIES
In 49.0 In.pbe-dn-kjpaw_psl.1.0.0.UPF
K_POINTS automatic
8 8 4 1 1 1
CELL_PARAMETERS angstroms
3.2449 0. 0.
0. 3.2449 0.
0. 0. 4.9420
ATOMIC_POSITIONS crystal
    In           0.00000000    0.00000000    0.00000000
    In           0.50000000    0.50000000    0.50000000

PS2. And some from the output:

    bfgs converged in  18 scf cycles and  15 bfgs steps
     (criteria: energy <  1.0E-07 Ry, force <  5.0E-05Ry/Bohr, cell <  1.0E-02kbar)
CELL_PARAMETERS (angstrom)
   3.271466870   0.000000000   0.000000000
   0.000000000   3.271466870   0.000000000
   0.000000000   0.000000000   5.454067219
!    total energy              =    -821.46750731 Ry
total   stress  (Ry/bohr**3)                   (kbar)     P=    0.30

Pascal Boulet
—
Professor in computational chemistry - DEPARTEMENT OF CHEMISTRY
Aix-Marseille University - ST JEROME - Avenue Escadrille Normandie Niemen - F-13013 Marseille - FRANCE
Tél: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50
Site : http://madirel.univ-amu.fr/pages_web_BOULET_PASCAL/infos - Email : pascal.boulet at univ-amu.fr




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