[Pw_forum] Pseudopotential for indium
Pascal Boulet
pascal.boulet at univ-amu.fr
Thu Dec 7 23:40:30 CET 2017
Dear Nicola,
Yes, indium is metallic. The parameters I use to treat it are:
occupations = 'smearing',
smearing = 'cold',
degauss = 0.02,
There are 13 valence electrons in indium and 34 Kohn-Sham states. I have checked the band occupations for all the k-points; at least the two uppermost bands are empty, in most case even more.
Here are the results of my tests.
Exp. : 3.2449 x 3.2449 x 4.9420 angstroms
--------------------------------------------------------------------------
K-points | Ecut/Ry | Ecutrho/Ry | PSP | Fntal | cell parameters
--------------------------------------------------------------------------
8x8x8=40 120 1200 PAW nrel PBE 3.2168 x 5.3095
8x8x8=40 150 600 NC nrel PBE 3.2213 x 5.3194
8x8x8=40 50 500 PAW rel+SO PZ 3.0786 x 5.0095
8x8x8=40 120 1200 PAW rel+SO PZ 3.1032 x 5.0938
12x12x12=126 50 500 PAW rel+SO PZ 3.1692 x 4.7429
16x16x16=288 50 500 PAW rel+SO PZ 3.1340 x 4.8412
12x12x12=126 120 1200 PAW rel+SO PZ 3.2094 x 4.7811
16x16x16=288 120 1200 PAW rel+SO PZ 3.1647 x 4.9076
The best result is the last one. So the PAW of In is very hard (!) and need a huge amount of k-points… This is the first time I see this problem with a PAW PSP of the library…
Thank you all for your hints.
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 7 déc. 2017 à 17:35, Nicola Marzari <nicola.marzari at epfl.ch> a écrit :
>
> Thanks Pascal - this is metallic,
> and you are using smearing, correct? Something like 0.02 Ry, and
> Marzari-Vanderbilt cold smearing?
>
> Also, how many electrons does your pseudo have? Do you have enough bands
> (i.e. are the top ones empty)?
>
> nicola
>
>
>
> On 07/12/2017 14:23, Pascal Boulet 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 - 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 <mailto:pascal.boulet at univ-amu.fr>
>> Le 6 déc. 2017 à 23:24, Nicola Marzari <nicola.marzari at epfl.ch <mailto: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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>
>
> --
> ----------------------------------------------------------------------
> 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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