<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>
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</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>