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 : [email protected] Le 6 déc. 2017 à 23:24, Nicola Marzari <[email protected]> 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 <[email protected] >> <mailto:[email protected]>> 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 >> <[email protected] <mailto:[email protected]>> 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 : [email protected] <mailto:[email protected]> >> >> >> >> >> Le 6 déc. 2017 à 18:54, Lorenzo Paulatto <[email protected] >> <mailto:[email protected]>> 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" >>> <[email protected] <mailto:[email protected]>> >>> 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 : [email protected] >>> <mailto:[email protected]> >>> >>> >>> >>> >>> >>> _______________________________________________ >>> Pw_forum mailing list >>> [email protected] <mailto:[email protected]> >>> http://pwscf.org/mailman/listinfo/pw_forum >>> <http://pwscf.org/mailman/listinfo/pw_forum> >>> >>> >>> _______________________________________________ >>> Pw_forum mailing list >>> [email protected] <mailto:[email protected]> >>> http://pwscf.org/mailman/listinfo/pw_forum >>> <http://pwscf.org/mailman/listinfo/pw_forum> >> >> >> _______________________________________________ >> Pw_forum mailing list >> [email protected] <mailto:[email protected]> >> http://pwscf.org/mailman/listinfo/pw_forum >> <http://pwscf.org/mailman/listinfo/pw_forum> >> >> >> >> _______________________________________________ >> Pw_forum mailing list >> [email protected] <mailto:[email protected]> >> http://pwscf.org/mailman/listinfo/pw_forum >> <http://pwscf.org/mailman/listinfo/pw_forum> >> >> >> >> >> -- >> 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 >> >> >> >> _______________________________________________ >> Pw_forum mailing list >> [email protected] >> http://pwscf.org/mailman/listinfo/pw_forum >> > > > -- > ---------------------------------------------------------------------- > 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 > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum
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