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, fax +39-0432-558222
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