Yes, using pseudopotentials from the SSSP, I got 3.170301541 x 3.170301541 x 5.302690101 using 8x8x6 kpoints.
Did you notice that c/a ratio is nearly constant? On Thu, Dec 7, 2017 at 11:23 AM, Pascal Boulet <pascal.bou...@univ-amu.fr> 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 <+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.bou...@univ-amu.fr > > > > > Le 6 déc. 2017 à 23:24, Nicola Marzari <nicola.marz...@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 <kiterunn...@gmail.com > <mailto:kiterunn...@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.bou...@univ-amu.fr <mailto:pascal.bou...@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> > <tel:+33%204%2013%2055%2018%2010> - Fax > : +33(0)4 13 55 18 50 <+33%204%2013%2055%2018%2050> > <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.bou...@univ-amu.fr <mailto:pascal.bou...@univ-amu.fr > > > > > > > Le 6 déc. 2017 à 18:54, Lorenzo Paulatto <paul...@gmail.com > <mailto:paul...@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.bou...@univ-amu.fr <mailto:pascal.bou...@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 <+33%204%2013%2055%2018%2010> > <tel:04%2013%2055%2018%2010> - > Fax : +33(0)4 13 55 18 50 <+33%204%2013%2055%2018%2050> > <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.bou...@univ-amu.fr > <mailto:pascal.bou...@univ-amu.fr> > > > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum@pwscf.org <mailto:Pw_forum@pwscf.org> > http://pwscf.org/mailman/listinfo/pw_forum > <http://pwscf.org/mailman/listinfo/pw_forum> > > > _______________________________________________ > Pw_forum mailing list > Pw_forum@pwscf.org <mailto:Pw_forum@pwscf.org> > http://pwscf.org/mailman/listinfo/pw_forum > <http://pwscf.org/mailman/listinfo/pw_forum> > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum@pwscf.org <mailto:Pw_forum@pwscf.org> > http://pwscf.org/mailman/listinfo/pw_forum > <http://pwscf.org/mailman/listinfo/pw_forum> > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum@pwscf.org <mailto:Pw_forum@pwscf.org> > 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 <+39%200432%20558216>, fax +39-0432-558222 > <+39%200432%20558222> > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum@pwscf.org > 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 > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum >
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