[Pw_forum] Pseudopotential for indium
Saif Ullah
kiterunner7 at gmail.com
Wed Dec 6 23:28:34 CET 2017
Yes, I think 114.818d0 should be used instead of 49.0. I'm pretty much sure
that this may be the reason (or one of the reasons). Once, I used the
atomic mass of B for Be and I faced this kind of weird situation.
Anyway, I'm running the same geometry with 8x8x6 kpoints.
Thanks
On Wed, Dec 6, 2017 at 8:03 PM, Paolo Giannozzi <p.giannozzi at gmail.com>
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> 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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>>
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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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