On Wed, Dec 6, 2017 at 11:28 PM, Saif Ullah <[email protected]> wrote:
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) > I am pretty much sure of the opposite > 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 >> > > > _______________________________________________ > 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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