[Pw_forum] binding energy of molecular oxygen

[Junxiang Chen]

yes it is an isolated system

this cell had been used to calculate other models kpoint has already been tested to reach the convergence

i just want a free energy of O2 right away so i copy the cell and modify the molecule and its location directly

> 在 2014年4月28日，19:34，Lorenzo Paulatto <lorenzo.paulatto at impmc.upmc.fr> 写道：
> 
> 
>> 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/
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