How did you compute EO? You need to use spin polarization and to break symmetry in order to get the lowest possible energy (i.e. Hund's rule).
kind regards On 04/28/2014 10:06 AM, Junxiang Chen wrote: > > Dear all, > > The same problem as > http://qe-forge.org/pipermail/pw_forum/2009-November/089525.html , the > binding energy of detached O2 is 6.57eV, which is far from experiment > value ( 5.12eV ), or 5.7eV in this page. > > Input file ( O2 ): > > &SYSTEM > > ibrav = 12, > > celldm(1) = 16.0348541363689, > > celldm(2) = 1.52752767, > > celldm(3) = 2.665651575, > > celldm(4) = -0.3273333438252, > > nat = 2, > > ntyp = 1, > > ecutwfc = 45, > > ecutrho = 400, > > occupations = 'smearing' , > > degauss = 0.01, > > smearing = 'methfessel-paxton' , > > nspin = 2, > > starting_magnetization(1) = 1, > > / > > &ELECTRONS > > electron_maxstep = 200, > > conv_thr = 1.D-6, > > mixing_beta = 0.4, > > mixing_mode = 'local-TF' , > > / > > &IONS > > ion_dynamics = 'bfgs' , > > / > > ATOMIC_SPECIES > > O 15.9994 O.pbe-rrkjus.UPF > > ATOMIC_POSITIONS crystal > > O 0.217969593 0.389882242 0.401960243 > > O 0.217971037 0.389881524 0.456565745 > > K_POINTS automatic > > 5 5 2 0 0 0 > > The binding energy is calculated by BE=EO2-2*EO* and BE=6.57eV > > Could anyone tells me what's wrong? > > ------------------------------------------------------- > > Junxiang Chen > > Ph.D. candidate > > Department of chemistry and molecular > > Wuhan University > > Wuhan, China > > Email: cjxxjc729 at gmail.com <mailto:cjxxjc729 at gmail.com> > > ------------------------------------------------------- > > Junxiang Chen > > Ph.D. candidate > > Department of chemistry and molecular > > Wuhan University > > Wuhan, China > > Email: cjxxjc729 at gmail.com > > QQ: 95508097 > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -- Dr. Lorenzo Paulatto IdR @ IMPMC -- CNRS & Universit? Paris 6 +33 (0)1 44 275 084 / skype: paulatz http://www-int.impmc.upmc.fr/~paulatto/ 23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140428/5b45915a/attachment.html
