<div dir="ltr"><div dir="ltr"><div dir="ltr"><div>Hi,</div><div><br></div><div>With the two-line patch applied to move_ions.f90, there seems not to be a difference from the result obtained without the change.</div><div><br></div><div> Here is my input:</div><div><br></div><div>&CONTROL<br>  calculation='vc-relax',<br>  outdir='temp',<br>  prefix='LiT1a',<br>  pseudo_dir='/home/imoses/pseudo/',<br>  verbosity='low',<br>  nstep = 200000<br>/<br>&system                     ! // aflow<br> ibrav=7,                   ! // free<br> nat=16,                    ! // a.atoms.size()<br> ntyp=3                     ! // a.num_each_type.size()<br> A = 6.1<br> !B = 6.1<br> C = 6.1<br>  ecutwfc=150,<br>  occupations='smearing',<br>  smearing='mv',<br>  degauss=0.005d0,<br>/<br>&ELECTRONS<br>  conv_thr=1d-6,<br>  mixing_beta=0.4d0,<br>/<br>&ions<br>/<br>&cell<br>    press_conv_thr  = 0.5D0<br>    press           = 0.D0<br>    cell_dynamics   = 'bfgs'<br>    cell_factor = 8<br>   /<br>ATOMIC_SPECIES<br>  Li 6.9400d0 Li.pbe-mt_fhi.UPF<br>  Ti 47.867d0 Ti.pbe-mt_fhi.UPF<br>  O  15.999d0 O.pbe-mt_fhi.UPF<br><br></div><div><br></div><div>OUTPUT<br></div><div>the vc-relaxed geometry:</div><div><br></div><div> CELL_PARAMETERS (alat= 11.52732941)<br>   0.545360366  -0.680208816   0.546138738<br>   0.545925798   0.680865775   0.545533600<br>  -0.482432298  -0.680038442   0.482482441<br><br>ATOMIC_POSITIONS (crystal)<br>Li       0.375000000   0.625000000   0.250000000<br>Li       0.375000000   0.125000000   0.750000000<br>Li       0.875000000   0.625000000   0.250000000<br>Li       0.375000000   0.625000000   0.750000000<br>O        0.642247701   0.416895441   0.762212185<br>O        0.654820798   0.904654395   0.261942964<br>O        0.654540137   0.904803229   0.737880733<br>O        0.167126429   0.892250195   0.237885306<br>O        0.095179202   0.345345605   0.238057036<br>O        0.107752299   0.833104559   0.737787815<br>O        0.095459863   0.345196771   0.762119267<br>O        0.582873571   0.357749805   0.262114694<br>Ti       0.875000000   0.125000000   0.250000000<br>Ti       0.875000000   0.625000000   0.750000000<br>Ti       0.375000000   0.125000000   0.250000000<br>Ti       0.875000000   0.125000000   0.750000000<br>End final coordinates<br><br></div><div><br></div><div>Thanks for the help,</div><div>Isaiah<br></div></div></div><br><div class="gmail_quote"><div dir="ltr">On Mon, Nov 26, 2018 at 4:06 AM Lorenzo Paulatto <<a href="mailto:paulatz@gmail.com" target="_blank">paulatz@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">> But I'm not sure *PW/tools/cell2ibrav.f90* <br>
> I tried to recompile with and without adding *PW/tools/cell2ibrav.f90* <br>
<br>
Hello,<br>
do not include that file at all, it's an external tool that's not used <br>
here. Just apply the two-line patch to move_ions.f90<br>
<br>
cheers<br>
<br>
-- <br>
Lorenzo Paulatto - Paris<br>
_______________________________________________<br>
users mailing list<br>
<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
<a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a><br>
</blockquote></div><br clear="all"><br>-- <br><div dir="ltr" class="m_-8604947368968278494gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div><div>Isaiah Abu Moses<br></div><div>Graduate Student<br></div>Physics Department<br></div>Central Michigan University</div><div>Mt. Pleasant, MI 48859</div></div></div></div></div></div></div></div></div></div></div></div>