[Pw_forum] Pseudopotential for indium

[Saif Ullah]

Dear Boulet,

I think I found where the error is. You are using the atomic number of In
instead of its atomic mass.

Regards
Saif
Department of physics, UFJF, Brazil



On Wed, Dec 6, 2017 at 6:45 PM, Pascal Boulet <pascal.boulet at univ-amu.fr>
wrote:

> 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 <+33%204%2013%2055%2018%2010> - Fax : +33(0)4 13
> 55 18 50 <+33%204%2013%2055%2018%2050>
> 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 <04%2013%2055%2018%2010> - Fax : +33(0)4 13 55
> 18 50 <04%2013%2055%2018%2050>
> Site : http://madirel.univ-amu.fr/pages_web_BOULET_PASCAL/infos - Email :
> pascal.boulet at univ-amu.fr
>
>
>
>
>
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