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 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140428/a41c161d/attachment.html
