Yes, I think 114.818d0 should be used instead of 49.0. I'm pretty much sure that this may be the reason (or one of the reasons). Once, I used the atomic mass of B for Be and I faced this kind of weird situation.
Anyway, I'm running the same geometry with 8x8x6 kpoints. Thanks On Wed, Dec 6, 2017 at 8:03 PM, Paolo Giannozzi <[email protected]> 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]> 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]> >> 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> - 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 : [email protected] >>> >>> >>> >>> >>> Le 6 déc. 2017 à 18:54, Lorenzo Paulatto <[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]> 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 <04%2013%2055%2018%2010> - Fax : +33(0)4 13 55 >>> 18 50 <04%2013%2055%2018%2050> >>> Site : http://madirel.univ-amu.fr/pages_web_BOULET_PASCAL/infos - >>> Email : [email protected] >>> >>> >>> >>> >>> >>> _______________________________________________ >>> Pw_forum mailing list >>> [email protected] >>> http://pwscf.org/mailman/listinfo/pw_forum >>> >>> >>> _______________________________________________ >>> Pw_forum mailing list >>> [email protected] >>> http://pwscf.org/mailman/listinfo/pw_forum >>> >>> >>> >>> _______________________________________________ >>> Pw_forum mailing list >>> [email protected] >>> http://pwscf.org/mailman/listinfo/pw_forum >>> >> >> >> _______________________________________________ >> Pw_forum mailing list >> [email protected] >> 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 > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
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