[Pw_forum] Pseudopotential for indium
Paolo Giannozzi
p.giannozzi at gmail.com
Thu Dec 7 08:03:57 CET 2017
On Wed, Dec 6, 2017 at 11:28 PM, Saif Ullah <kiterunner7 at gmail.com> wrote:
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)
>
I am pretty much sure of the opposite
> 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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>>
>>
>>
>> --
>> 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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--
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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