[Pw_forum] Pseudopotential for indium

[Pascal Boulet]

Thanks Lorenzo for the suggestion. I have tried with Ecut=120 Ry and Ecutrho=1200 Ry. I get a slightly better result (but c is still very bad):
3.2168 x 3.2168 x 5.3095

as compared with:
exp.: 3.2449 x 3.2449 x 4.9420 angström
previous calc.: 3.2715 x 3.2715 x 5.4541 angström


Best,

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




Le 6 déc. 2017 à 18:54, Lorenzo Paulatto <paulatz at gmail.com> a écrit :

> Hello, 
> can you try with a much higher cutoff (100 Ry or more) and see if the lattice parameter improves? I've noticed that sometimes pslibrary pseudos are much a harder than they look, especially when converging stress 
> 
> Cheers 
> 
> -- 
> Lorenzo Paulatto
> Written on a virtual keyboard with real fingers
> 
> On Dec 6, 2017 18:32, "Pascal Boulet" <pascal.boulet at univ-amu.fr> wrote:
> 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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