As far as I know, cell-dofree does not work.<br>
<div class="gmail_quote">2009/8/24 Pablo Aguado <span dir="ltr"><<a href="mailto:paguado@gmail.com">paguado@gmail.com</a>></span><br>
<blockquote class="gmail_quote" style="PADDING-LEFT: 1ex; MARGIN: 0px 0px 0px 0.8ex; BORDER-LEFT: #ccc 1px solid">Dear all,<br><br>I'm playing around with the cell_dofree variable and I don't manage to<br>make it work. Currently I'm trying to relax only the c lattice vector<br>
of a tetragonal cell together with the atomic coordinates, so I use<br>the following:<br><br>&control<br> calculation = 'vc-relax'<br> restart_mode = 'from_scratch'<br> pseudo_dir = '***/pseudo/'<br>
outdir = '***/tmp'<br> forc_conv_thr = 1d-3<br> /<br> &system<br> ibrav=6<br> celldm(1)=6.8<br> celldm(3)=1.1<br> nat=5<br> ntyp=3<br> nbnd=28<br> ecutwfc=30.0<br> occupations = 'fixed'<br>
/<br> &electrons<br> diagonalization = 'cg'<br> conv_thr = 1d-8,<br> mixing_beta=0.2,<br> /<br> &ions<br> ion_dynamics = 'bfgs'<br> bfgs_ndim = 5<br> ion_positions = 'from_input'<br>
/<br> &cell<br> cell_dynamics = 'bfgs'<br> cell_dofree = 'z'<br> /<br>ATOMIC_SPECIES<br> Pb 207.2 Pb.pz-d-van.UPF<br> Ti 47.867 Ti.pz-sp-van_ak.UPF<br> O 15.9994 O.pz-van_ak.UPF<br>
ATOMIC_POSITIONS crystal<br> Pb 0.000 0.000 0.040 0 0 1<br> Ti 0.500 0.500 0.530 0 0 1<br> O 0.000 0.500 0.500 0 0 1<br> O 0.500 0.500 0.000 0 0 1<br> O 0.500 0.000 0.500 0 0 1<br>
K_POINTS {automatic}<br> 6 6 6 1 1 1<br><br>However, when I run PW, all the lattice vectors are relaxed. I've<br>checked the mail list but it's not clear to me whether this variable<br>is actually fully implemented or not.<br>
<br>Am I doing something wrong?<br><br>Thanks in advance,<br><br>Pablo<br>_______________________________________________<br>Pw_forum mailing list<br><a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br><a href="http://www.democritos.it/mailman/listinfo/pw_forum" target="_blank">http://www.democritos.it/mailman/listinfo/pw_forum</a><br>
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<div></div><br>-- <br>Y. C. Cheng<br>Department of Physics<br>Nanjing University<br>Nanjing 210093<br>P. R. China<br>Tel: 86-25-83592907<br>Email: <a href="mailto:yccheng.nju@gmail.com">yccheng.nju@gmail.com</a><br>