[Pw_forum] Pseudopotential for indium
Nicola Marzari
nicola.marzari at epfl.ch
Wed Dec 6 23:24:43 CET 2017
Dear Pascal,
the comparison with all-electron calculations looks good to me - see
here for tests and for the other pseudos:
http://materialscloud.org/sssp/results/In_conv_patt.png
Comparing with expts is more delicate - c/a with PBE is
quite a bit off e.g. in ferroelectric perovskites.
Re the alloy, how are you constructing the intermediate concentrations?
Supercells? (Vegard law should hold)
nicola
On 06/12/2017 23:03, Paolo Giannozzi wrote:
> You mean: the value 49.0 here?
> ATOMIC_SPECIES
> In 49.0 In.pbe-dn-kjpaw_psl.1.0.0.UPF
> Iit is used only by molecular dynamics, not by structural optimization.
>
> I don't remember In to be an especially nasty element, at least for
> simple III-V compounds like InAs. I would examine the effect of a denser
> k-point grid, and of spin-orbit
>
> Paolo
>
>
> On Wed, Dec 6, 2017 at 10:46 PM, Saif Ullah <kiterunner7 at gmail.com
> <mailto:kiterunner7 at gmail.com>> wrote:
>
> 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 <mailto: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 <tel:+33%204%2013%2055%2018%2010> - Fax
> : +33(0)4 13 55 18 50 <tel:+33%204%2013%2055%2018%2050>
> Site : http://madirel.univ-amu.fr/pages_web_BOULET_PASCAL/infos
> <http://madirel.univ-amu.fr/pages_web_BOULET_PASCAL/infos> -
> Email : pascal.boulet at univ-amu.fr <mailto:pascal.boulet at univ-amu.fr>
>
>
>
>
> Le 6 déc. 2017 à 18:54, Lorenzo Paulatto <paulatz at gmail.com
> <mailto: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 <mailto: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 <tel:04%2013%2055%2018%2010> -
>> Fax : +33(0)4 13 55 18 50 <tel:04%2013%2055%2018%2050>
>> Site :
>> http://madirel.univ-amu.fr/pages_web_BOULET_PASCAL/infos
>> <http://madirel.univ-amu.fr/pages_web_BOULET_PASCAL/infos> -
>> Email : pascal.boulet at univ-amu.fr
>> <mailto:pascal.boulet at univ-amu.fr>
>>
>>
>>
>>
>>
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> --
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
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--
----------------------------------------------------------------------
Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
Director, National Centre for Competence in Research NCCR MARVEL, EPFL
http://theossrv1.epfl.ch/Main/Contact http://nccr-marvel.ch/en/project
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