[Pw_forum] Pseudopotential for indium

Wed Dec 6 23:03:01 CET 2017

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> 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>
> 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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-- 
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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