<div dir="ltr"><div>Thanks so much Dr Lorenzo.</div><div>The code is working fine with my ibrav conserved.</div><div>I appreciate your time and effort.</div><div><br></div><div>Kind regards,</div><div>Isaiah<br></div></div><br><div class="gmail_quote"><div dir="ltr">On Thu, Nov 29, 2018 at 2:00 PM Lorenzo Paulatto <<a href="mailto:paulatz@gmail.com">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"> > Okay, thanks for your mail.<br>
> I tried to check and recompile again and getting this error message:<br>
> *move_ions.f90:127: undefined reference to `remake_cell_'*<br>
<br>
Why don't you just take the entire code modified by me and use that <br>
instead? Just grab it with the command<br>
git clone <a href="https://gitlab.com/paulatz/q-e.git" rel="noreferrer" target="_blank">https://gitlab.com/paulatz/q-e.git</a> qe-lp<br>
which will take the code an put it in directory qe-lp, than just move <br>
into it, and ./configure && make as usual.<br>
<br>
<br>
<br>
On 11/29/18 3:30 PM, Isaiah Moses wrote:<br>
> *<br>
> *<br>
> I'm grateful for your help.<br>
> Isaiah<br>
> <br>
> On Thu, Nov 29, 2018 at 4:07 AM Lorenzo Paulatto <<a href="mailto:paulatz@gmail.com" target="_blank">paulatz@gmail.com</a> <br>
> <mailto:<a href="mailto:paulatz@gmail.com" target="_blank">paulatz@gmail.com</a>>> wrote:<br>
> <br>
> Hello Isaiah,<br>
> The modified code should print quite a few new linessl in the<br>
> output, with the new celldm values and the modified cell. If you<br>
> don't see those, it means that either you did non change move_ions<br>
> correctly (send me the file) or that you did not recompile the code.<br>
> <br>
> Regards<br>
> <br>
> -- <br>
> Lorenzo Paulatto<br>
> Written on a virtual keyboard with real fingers<br>
> <br>
> On Thu, 29 Nov 2018, 04:12 Isaiah Moses <<a href="mailto:imoses87@gmail.com" target="_blank">imoses87@gmail.com</a><br>
> <mailto:<a href="mailto:imoses87@gmail.com" target="_blank">imoses87@gmail.com</a>> wrote:<br>
> <br>
> Hi,<br>
> <br>
> With the two-line patch applied to move_ions.f90, there seems<br>
> not to be a difference from the result obtained without the change.<br>
> <br>
> Here is my input:<br>
> <br>
> &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>
> <br>
> OUTPUT<br>
> the vc-relaxed geometry:<br>
> <br>
> 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>
> <br>
> Thanks for the help,<br>
> Isaiah<br>
> <br>
> On Mon, Nov 26, 2018 at 4:06 AM Lorenzo Paulatto<br>
> <<a href="mailto:paulatz@gmail.com" target="_blank">paulatz@gmail.com</a> <mailto:<a href="mailto:paulatz@gmail.com" target="_blank">paulatz@gmail.com</a>>> wrote:<br>
> <br>
> > But I'm not sure *PW/tools/cell2ibrav.f90*<br>
> > I tried to recompile with and without adding<br>
> *PW/tools/cell2ibrav.f90*<br>
> <br>
> Hello,<br>
> do not include that file at all, it's an external tool<br>
> 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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> <br>
> <br>
> -- <br>
> Isaiah Abu Moses<br>
> Graduate Student<br>
> Physics Department<br>
> Central Michigan University<br>
> Mt. Pleasant, MI 48859<br>
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> <br>
> -- <br>
> Isaiah Abu Moses<br>
> Graduate Student<br>
> Physics Department<br>
> Central Michigan University<br>
> United States<br>
> <br>
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<br>
-- <br>
Lorenzo Paulatto - Paris<br>
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<a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a></blockquote></div><br clear="all"><br>-- <br><div dir="ltr" class="gmail_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 dir="ltr"><div><div><div>Isaiah Abu Moses<br></div><div>Graduate Student<br></div>Physics Department<br></div>Central Michigan University</div><div>United States<br></div></div></div></div></div></div></div></div></div></div></div></div></div>