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
