<html><head><meta http-equiv="content-type" content="text/html; charset=utf-8"></head><body dir="auto"><div>The lattice parameter does not change, it is not updated along vc-relax, the lattice vectors do.</div><div id="AppleMailSignature">Using bfgs you don't need to define dt<br><br>stefano <div>(sent from my phone)</div></div><div><br>On 23 Jun 2017, at 01:55, Brendan Smith <<a href="mailto:mrbsmith58@gmail.com">mrbsmith58@gmail.com</a>> wrote:<br><br></div><blockquote type="cite"><div><div dir="ltr"><div><div><div>Hello all,<br><br></div>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.<br></div>Best,<br></div>Brendan<br><br><br>&CONTROL<br> calculation = 'vc-relax',<br> dt = 20.67055,<br> nstep = 1000,<br> pseudo_dir = './'<br> outdir = './',<br> prefix = 'x',<br> disk_io = 'low',<br>/<br><br>&SYSTEM<br> ibrav = 0,<br> celldm(1) = 1.89,<br> nat = 16,<br> ntyp = 3,<br> nspin = 1,<br> nbnd = 120,<br> ecutwfc = 70,<br> ecutrho = 560,<br> tot_charge = 0.0,<br> occupations = 'smearing',<br> smearing = 'gaussian',<br> degauss = 0.005,<br> nosym = .true.,<br>/<br><br>&ELECTRONS<br> electron_maxstep = 1000,<br> conv_thr = 1.D-5,<br> mixing_beta = 0.45,<br>/<br><br>&IONS<br> ion_dynamics = 'bfgs',<br> ion_temperature = 'andersen',<br> tempw = 300.00 ,<br> nraise = 1,<br>/<br><br>&CELL<br> cell_dynamics = 'bfgs',<br> press_conv_thr = 0.5,<br> cell_factor = 2.0,<br> cell_dofree = 'all',<br>/ <br><br>ATOMIC_SPECIES<br> O 15.9994 O_pbe_v1.2.uspp.F.UPF<br> V 50.9415 V_pbe_v1.uspp.F.UPF<br> Pb 207.2 Pb.pbe-dn-rrkjus_psl.0.2.2.UPF<br><br>K_POINTS automatic<br> 3 3 3 0 0 0<br><br>CELL_PARAMETERS (alat)<br> 11.5439996719 0.0000000000 0.0000000000<br> 0.0000000000 3.5710000992 0.0000000000<br> 0.0000000000 0.0000000000 4.3829998970<br><br>ATOMIC_POSITIONS (alat)<br> V 6.940599 0.892750 0.475994<br> V 4.603400 2.678250 3.907006<br> V 10.375401 0.892750 0.475994<br> V 1.168599 2.678250 3.907006<br> O 4.974309 0.892750 4.370728<br> O 6.569691 2.678250 0.012272<br> O 0.797690 0.892750 4.370728<br> O 10.746309 2.678250 0.012272<br> O 6.978348 0.892750 2.058695<br> O 4.565652 2.678250 2.324305<br> O 10.337652 0.892750 2.058695<br> O 1.206349 2.678250 2.324305<br> O 8.658000 0.892750 0.003506<br> O 2.886000 2.678250 4.379493<br> Pb 8.500000 2.500000 1.500000<br> Pb 3.000000 1.500000 3.000000<br><br><br><br><br><a href="mailto:pw_forum@pwscf.org"></a></div>
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