Input file (O) almost the same as O2
/
&SYSTEM
ibrav = 12,
celldm(1) = 16.0348541363689,
celldm(2) = 1.52752767,
celldm(3) = 2.665651575,
celldm(4) = -0.3273333438252,
nat = 1,
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
K_POINTS automatic
5 5 2 0 0 0
nspin and starting_magnetization(1) have been set
thank you for your reply!
Best wishes
From: pw_forum-bounces at pwscf.org [mailto:[email protected]] On
Behalf Of Lorenzo Paulatto
Sent: Monday, April 28, 2014 4:24 PM
To: PWSCF Forum
Subject: Re: [Pw_forum] binding energy of molecular oxygen
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 <mailto:cjxxjc729 at gmail.com>
QQ: 95508097
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--
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Universit? Paris 6
+33 (0)1 44 275 084 / skype: paulatz
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