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 > ? 2014?4?28??19:34?Lorenzo Paulatto <lorenzo.paulatto at impmc.upmc.fr> ??? > > >> 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 & Universit? Paris 6 > +33 (0)1 44 275 084 / skype: paulatz > http://www-int.impmc.upmc.fr/~paulatto/ > 23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05 > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140428/7e983c5f/attachment.html
