[Pw_forum] Pseudopotential for indium
Pascal Boulet
pascal.boulet at univ-amu.fr
Thu Dec 7 14:23:17 CET 2017
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 - Fax : +33(0)4 13 55 18 50
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 <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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