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
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