The lattice parameter does not change, it is not updated along vc-relax, the lattice vectors do. Using bfgs you don't need to define dt
stefano (sent from my phone) > On 23 Jun 2017, at 01:55, Brendan Smith <[email protected]> wrote: > > Hello all, > > I am doing a the following vc-relax calculation and the unit cell paramters > are not changing. I have looked at other posts which descirbes similar > problems, but it does not remedy my problem. Below is my input. > Best, > Brendan > > > &CONTROL > calculation = 'vc-relax', > dt = 20.67055, > nstep = 1000, > pseudo_dir = './' > outdir = './', > prefix = 'x', > disk_io = 'low', > / > > &SYSTEM > ibrav = 0, > celldm(1) = 1.89, > nat = 16, > ntyp = 3, > nspin = 1, > nbnd = 120, > ecutwfc = 70, > ecutrho = 560, > tot_charge = 0.0, > occupations = 'smearing', > smearing = 'gaussian', > degauss = 0.005, > nosym = .true., > / > > &ELECTRONS > electron_maxstep = 1000, > conv_thr = 1.D-5, > mixing_beta = 0.45, > / > > &IONS > ion_dynamics = 'bfgs', > ion_temperature = 'andersen', > tempw = 300.00 , > nraise = 1, > / > > &CELL > cell_dynamics = 'bfgs', > press_conv_thr = 0.5, > cell_factor = 2.0, > cell_dofree = 'all', > / > > ATOMIC_SPECIES > O 15.9994 O_pbe_v1.2.uspp.F.UPF > V 50.9415 V_pbe_v1.uspp.F.UPF > Pb 207.2 Pb.pbe-dn-rrkjus_psl.0.2.2.UPF > > K_POINTS automatic > 3 3 3 0 0 0 > > CELL_PARAMETERS (alat) > 11.5439996719 0.0000000000 0.0000000000 > 0.0000000000 3.5710000992 0.0000000000 > 0.0000000000 0.0000000000 4.3829998970 > > ATOMIC_POSITIONS (alat) > V 6.940599 0.892750 0.475994 > V 4.603400 2.678250 3.907006 > V 10.375401 0.892750 0.475994 > V 1.168599 2.678250 3.907006 > O 4.974309 0.892750 4.370728 > O 6.569691 2.678250 0.012272 > O 0.797690 0.892750 4.370728 > O 10.746309 2.678250 0.012272 > O 6.978348 0.892750 2.058695 > O 4.565652 2.678250 2.324305 > O 10.337652 0.892750 2.058695 > O 1.206349 2.678250 2.324305 > O 8.658000 0.892750 0.003506 > O 2.886000 2.678250 4.379493 > Pb 8.500000 2.500000 1.500000 > Pb 3.000000 1.500000 3.000000 > > > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum
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