[Pw_forum] binding energy of molecular oxygen
Junxiang Chen
cjxxjc729 at gmail.com
Mon Apr 28 10:06:27 CEST 2014
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
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