Look for the stress in the output, in particular for suspicious messages. I doubt that the stress is implemented with meta-GGA. No stress, no cell optimization.
Paolo On Tue, Jun 27, 2017 at 9:04 PM, Hong Tang <[email protected]> wrote: > Hi, All: > > I am very grateful somebody can help me the following problem. > > I am trying to use QE to do Si crystal lattice optimization. please see the > input of my file. However, after calculations, I sue grep -n "volume" > Si.rx.out , I got results that always show the volume of the unit cell > doesn't change. > [hongtang@login3 results]$ grep -n "volume" Si.rx.out > 39: unit-cell volume = 265.3020 (a.u.)^3 > 1812: new unit-cell volume = 265.30200 a.u.^3 ( 39.31370 Ang^3 ) > 3146: new unit-cell volume = 265.30200 a.u.^3 ( 39.31370 Ang^3 ) > 4462: new unit-cell volume = 265.30200 a.u.^3 ( 39.31370 Ang^3 ) > 5776: new unit-cell volume = 265.30200 a.u.^3 ( 39.31370 Ang^3 ) > 5807: unit-cell volume = 265.3020 (a.u.)^3 > ________________________________________________ > > input > &CONTROL > calculation = "vc-relax", > pseudo_dir = "/home/hongtang/tmqe6.0/pseudo", > prefix = "Si", > outdir = "/home/hongtang/tmqe6.0/tempdir", > dt = 100, > verbosity = 'high', > tstress = .true. > tprnfor = .true. > nstep = 900, > etot_conv_thr = 1.D-5, > forc_conv_thr = 1.D-4, > / > &SYSTEM > ibrav = 2, > celldm(1) = 10.2D0, > nat = 2, > ntyp = 1, > ecutwfc = 60.D0, > nosym = .true. > / > &ELECTRONS > conv_thr = 1.D-7, > mixing_beta = 0.7D0, > electron_maxstep = 300 > / > &IONS > bfgs_ndim = 1, > trust_radius_max = 1.0D0, > trust_radius_ini = 0.6D0, > trust_radius_min = 0.1D0, > / > &CELL > cell_dynamics = 'bfgs', > / > ATOMIC_SPECIES > Si 28.09 Si.tpss-mt.UPF > ATOMIC_POSITIONS > Si 0.00 0.00 0.00 > Si 0.25 0.26 0.24 > K_POINTS {automatic} > 7 7 7 0 0 0 > > > > > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
