Only to stress the fact that you are not calculating any "free" energy, but only the "internal" energy, given that there is no entropy contribution in your calculations. HTH Giuseppe
Giuseppe Mattioli ISM-CNR Italy Quoting Junxiang Chen <cjxxjc729 at gmail.com>: > 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 -- ******************************************************** - Article premier - Les hommes naissent et demeurent libres et ?gaux en droits. Les distinctions sociales ne peuvent ?tre fond?es que sur l'utilit? commune - Article 2 - Le but de toute association politique est la conservation des droits naturels et imprescriptibles de l'homme. Ces droits sont la libert?, la propri?t?, la s?ret? et la r?sistance ? l'oppression. ******************************************************** Giuseppe Mattioli CNR - ISTITUTO DI STRUTTURA DELLA MATERIA v. Salaria Km 29,300 - C.P. 10 I 00015 - Monterotondo Stazione (RM) Tel + 39 06 90672836 - Fax +39 06 90672316 E-mail: <giuseppe.mattioli at ism.cnr.it>
