[Pw_forum] binding energy of molecular oxygen

[Lorenzo Paulatto]

On 04/28/2014 10:52 AM, Junxiang Chen wrote:
>
> 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
>


Sorry, I only just noticed the K_POINT... why are you using anything 
different from Gamma? This is supposed to be an isolated system, isn't it?



-- 
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Université Paris 6
+33 (0)1 44 275 084 / skype: paulatz
http://www-int.impmc.upmc.fr/~paulatto/
23-24/4é16 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 05

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