As Paolo was mentioning I would suggest you to grep -A 3 'CELL_PARAMETERS' output.out
you should get something like CELL_PARAMETERS (alat= 22.67671359) 0.971595358 -0.004204137 0.034718207 -0.003973715 0.993274472 -0.003814071 0.073550426 -0.008394064 2.103660061 -- CELL_PARAMETERS (alat= 22.67671359) 0.971710425 -0.004267871 0.034659977 -0.004044929 0.992889770 -0.003977620 0.073404775 -0.008729724 2.103161050 -- CELL_PARAMETERS (alat= 22.67671359) 0.971566286 -0.004317083 0.035948125 -0.004085492 0.992305284 -0.003891887 0.076105646 -0.008563323 2.103332063 -- as you see alat is constant because it's the starting value but parameters (ptimitive vector) change you should be able to get back the cell parameter in the form A= , B= , C= , cosAB= , cosAC =, cosBC= vincenzo On Tue, Aug 19, 2014 at 11:28 AM, Paolo Giannozzi <paolo.giannozzi at uniud.it> wrote: > On Sun, 2014-08-17 at 02:33 +0000, Sokseiha Muy wrote: > > > I'm using QE to study the properties of BaF2 which is a cubic > > material. I notice that when I used the option 'vc-relax' to optimized > > my structure, in the output the volume of the unit cell change as > > expected but the lattice parameter is the same for every step. > > the lattice parameter is set to its starting value. It is the length > of the primitive vectors that changes. Look for the primitive vectors > in the output: they are reprinted in various places and formats. > > P. > -- > Paolo Giannozzi, Dept. Chemistry&Physics&Environment, > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > > _______________________________________________ > 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/20140819/8140d97e/attachment.html
