[Pw_forum] Pseudopotential for indium

Saif Ullah kiterunner7 at gmail.com
Thu Dec 7 16:05:02 CET 2017


Yes,
using pseudopotentials from the SSSP,

I got 3.170301541 x 3.170301541 x 5.302690101 using 8x8x6 kpoints.

Did you notice that c/a ratio is nearly constant?



On Thu, Dec 7, 2017 at 11:23 AM, Pascal Boulet <pascal.boulet at univ-amu.fr>
wrote:

> Dear Nicola,
>
> You are right I also noticed that the ‘pseudo' state energies match very
> well the AE ones.
>
> Regarding the alloys Vegard’s law should hold according to experimental
> data. We are indeed using supercells.
>
> I am currently running tests on pure indium. As mentioned by Paolo, the
> mass is irrelevant in the results for static calculations (as expected!). I
> have preliminary results with relativistic+SO calculation that are a bit
> better:
> 3.0786 x 3.0786 x 5.0095
>
> Recall:
> exp.: 3.2449 x 3.2449 x 4.9420
> previous calc.: 3.2168 x 3.2168 x 5.3095
>
> This is obtained with Ecut=50 Ry Ecutrho=500 Ry, 8x8x8 kpts=40 kpts
> With these parameters c improves substantially (1.4% off) but a and c
> worsen a bit (5% off).
>
> I am running a test with more kpts first. In a second step I will increase
> Ecut and Ecutrho and will report to the forum.
>
> Pascal
>
>
>
>
>
>
>
> 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 23:24, Nicola Marzari <nicola.marzari at epfl.ch> a écrit :
>
>
> 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 <+33%204%2013%2055%2018%2010>
> <tel:+33%204%2013%2055%2018%2010> - Fax
>        : +33(0)4 13 55 18 50 <+33%204%2013%2055%2018%2050>
> <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 <+33%204%2013%2055%2018%2010>
> <tel:04%2013%2055%2018%2010> -
>            Fax : +33(0)4 13 55 18 50 <+33%204%2013%2055%2018%2050>
> <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 <+39%200432%20558216>, fax +39-0432-558222
> <+39%200432%20558222>
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> --
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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
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