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 - 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 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 - Fax : +33(0)4 13 55 18 50 > 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
