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<body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class="">
Dear QE users,
<div class=""><br class="">
</div>
<div class="">I am attempting a vibrational energy calculation of an adsorbate on a TiO2 slab, I am interested in calculating the vibrational frequencies of the adsorbate (an organic molecule) but not the slab itself. Does anyone know how one might go about
implementing this in .phx?</div>
<div class=""><br class="">
</div>
<div class="">I have checked the documentation for the phonon package on the QE website and searched the forums with no luck.</div>
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</div>
<div class="">I have included my input file below.</div>
<div class=""><br class="">
</div>
<div class="">Thanks,</div>
<div class=""><br class="">
</div>
<div class="">Will DeBenedetti</div>
<div class="">Doctoral Candidate</div>
<div class="">Cornell University</div>
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</div>
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<div style="margin: 0px; line-height: normal; background-color: rgb(255, 255, 255);" class="">
<div style="margin: 0px; line-height: normal;" class=""><font face="Menlo" class=""><span style="font-size: 11px;" class="">cat > $INFILE << EOF</span></font></div>
<div style="margin: 0px; line-height: normal;" class=""><font face="Menlo" class=""><span style="font-size: 11px;" class="">&CONTROL</span></font></div>
<div style="margin: 0px; line-height: normal;" class=""><font face="Menlo" class=""><span style="font-size: 11px;" class=""> calculation = 'scf',</span></font></div>
<div style="margin: 0px; line-height: normal;" class=""><font face="Menlo" class=""><span style="font-size: 11px;" class=""> restart_mode = 'from_scratch',</span></font></div>
<div style="margin: 0px; line-height: normal;" class=""><font face="Menlo" class=""><span style="font-size: 11px;" class=""> prefix='$PREFIX',</span></font></div>
<div style="margin: 0px; line-height: normal;" class=""><font face="Menlo" class=""><span style="font-size: 11px;" class=""> pseudo_dir='$PSEUDO_DIR',</span></font></div>
<div style="margin: 0px; line-height: normal;" class=""><font face="Menlo" class=""><span style="font-size: 11px;" class=""> tstress=.true.,</span></font></div>
<div style="margin: 0px; line-height: normal;" class=""><font face="Menlo" class=""><span style="font-size: 11px;" class=""> tprnfor=.true.,</span></font></div>
<div style="margin: 0px; line-height: normal;" class=""><font face="Menlo" class=""><span style="font-size: 11px;" class="">/</span></font></div>
<div style="margin: 0px; line-height: normal;" class=""><font face="Menlo" class=""><span style="font-size: 11px;" class="">&SYSTEM</span></font></div>
<div style="margin: 0px; line-height: normal;" class=""><font face="Menlo" class=""><span style="font-size: 11px;" class=""> ibrav=0,</span></font></div>
<div style="margin: 0px; line-height: normal;" class=""><font face="Menlo" class=""><span style="font-size: 11px;" class=""> nat=52,</span></font></div>
<div style="margin: 0px; line-height: normal;" class=""><font face="Menlo" class=""><span style="font-size: 11px;" class=""> ntyp=4,</span></font></div>
<div style="margin: 0px; line-height: normal;" class=""><font face="Menlo" class=""><span style="font-size: 11px;" class=""> ecutwfc=60,</span></font></div>
<div style="margin: 0px; line-height: normal;" class=""><font face="Menlo" class=""><span style="font-size: 11px;" class=""> ecutrho=500,</span></font></div>
<div style="margin: 0px; line-height: normal;" class=""><font face="Menlo" class=""><span style="font-size: 11px;" class=""> occupations='smearing',</span></font></div>
<div style="margin: 0px; line-height: normal;" class=""><font face="Menlo" class=""><span style="font-size: 11px;" class=""> smearing='gaussian',</span></font></div>
<div style="margin: 0px; line-height: normal;" class=""><font face="Menlo" class=""><span style="font-size: 11px;" class=""> degauss=0.01</span></font></div>
<div style="margin: 0px; line-height: normal;" class=""><font face="Menlo" class=""><span style="font-size: 11px;" class="">/</span></font></div>
<div style="margin: 0px; line-height: normal;" class=""><font face="Menlo" class=""><span style="font-size: 11px;" class="">&ELECTRONS</span></font></div>
<div style="margin: 0px; line-height: normal;" class=""><font face="Menlo" class=""><span style="font-size: 11px;" class=""> conv_thr = 1.0D-6,</span></font></div>
<div style="margin: 0px; line-height: normal;" class=""><font face="Menlo" class=""><span style="font-size: 11px;" class=""> mixing_mode = 'local-TF',</span></font></div>
<div style="margin: 0px; line-height: normal;" class=""><font face="Menlo" class=""><span style="font-size: 11px;" class=""> mixing_beta = 0.3d0,</span></font></div>
<div style="margin: 0px; line-height: normal;" class=""><font face="Menlo" class=""><span style="font-size: 11px;" class=""> diagonalization = 'david',</span></font></div>
<div style="margin: 0px; line-height: normal;" class=""><font face="Menlo" class=""><span style="font-size: 11px;" class="">/</span></font></div>
<div style="margin: 0px; line-height: normal;" class=""><font face="Menlo" class=""><span style="font-size: 11px;" class="">&IONS</span></font></div>
<div style="margin: 0px; line-height: normal;" class=""><font face="Menlo" class=""><span style="font-size: 11px;" class=""> ion_dynamics='bfgs',</span></font></div>
<div style="margin: 0px; line-height: normal;" class=""><font face="Menlo" class=""><span style="font-size: 11px;" class="">/</span></font></div>
<div style="margin: 0px; line-height: normal;" class=""><font face="Menlo" class=""><span style="font-size: 11px;" class="">&CELL</span></font></div>
<div style="margin: 0px; line-height: normal;" class=""><font face="Menlo" class=""><span style="font-size: 11px;" class=""> cell_dynamics = 'bfgs',</span></font></div>
<div style="margin: 0px; line-height: normal;" class=""><font face="Menlo" class=""><span style="font-size: 11px;" class=""> press=0.1d0,</span></font></div>
<div style="margin: 0px; line-height: normal;" class=""><font face="Menlo" class=""><span style="font-size: 11px;" class="">/</span></font></div>
<div style="margin: 0px; line-height: normal;" class=""><font face="Menlo" class=""><span style="font-size: 11px;" class="">ATOMIC_SPECIES</span></font></div>
<div style="margin: 0px; line-height: normal;" class=""><font face="Menlo" class=""><span style="font-size: 11px;" class=""> Ti 47.88d0 Ti_PBE.UPF</span></font></div>
<div style="margin: 0px; line-height: normal;" class=""><font face="Menlo" class=""><span style="font-size: 11px;" class=""> O 16.00d0 O_PBE.UPF</span></font></div>
<div style="margin: 0px; line-height: normal;" class=""><font face="Menlo" class=""><span style="font-size: 11px;" class=""> C 12.01d0 C_PBE.UPF</span></font></div>
<div style="margin: 0px; line-height: normal;" class=""><font face="Menlo" class=""><span style="font-size: 11px;" class=""> H 1.0d0 H_PBE.UPF</span></font></div>
<div style="margin: 0px; line-height: normal;" class=""><font face="Menlo" class=""><span style="font-size: 11px;" class=""><br class="">
</span></font></div>
<div style="margin: 0px; line-height: normal;" class=""><font face="Menlo" class=""><span style="font-size: 11px;" class="">CELL_PARAMETERS Bohr</span></font></div>
<div style="margin: 0px; line-height: normal;" class=""><font face="Menlo" class=""><span style="font-size: 11px;" class="">14.36733988d0 0.0d0 0.0d0</span></font></div>
<div style="margin: 0px; line-height: normal;" class=""><font face="Menlo" class=""><span style="font-size: 11px;" class="">0.0d0<span class="Apple-tab-span" style="white-space:pre">
</span> 7.18366994d0 0.0d0</span></font></div>
<div style="margin: 0px; line-height: normal;" class=""><font face="Menlo" class=""><span style="font-size: 11px;" class="">0.0d0<span class="Apple-tab-span" style="white-space:pre">
</span> 0.0d0 62.0d0</span></font></div>
<div style="margin: 0px; line-height: normal;" class=""><font face="Menlo" class=""><span style="font-size: 11px;" class=""><br class="">
</span></font></div>
<div style="margin: 0px; line-height: normal;" class=""><font face="Menlo" class=""><span style="font-size: 11px;" class="">ATOMIC_POSITIONS angstrom</span></font></div>
<div style="margin: 0px; line-height: normal;" class=""><font face="Menlo" class=""><span style="font-size: 11px;" class="">Ti 0.000000000 0.000000000 5.484694341</span></font></div>
<div style="margin: 0px; line-height: normal;" class=""><font face="Menlo" class=""><span style="font-size: 11px;" class="">Ti 1.900716424 1.900716424 10.331637610</span></font></div>
<div style="margin: 0px; line-height: normal;" class=""><font face="Menlo" class=""><span style="font-size: 11px;" class="">Ti 0.000000000 1.900716424 7.908165704</span></font></div>
<div style="margin: 0px; line-height: normal;" class=""><font face="Menlo" class=""><span style="font-size: 11px;" class="">Ti 1.900716424 0.000000000 12.755108429</span></font></div>
<div style="margin: 0px; line-height: normal;" class=""><font face="Menlo" class=""><span style="font-size: 11px;" class="">Ti 3.801432848 0.000000000 5.484694341</span></font></div>
<div style="margin: 0px; line-height: normal;" class=""><font face="Menlo" class=""><span style="font-size: 11px;" class="">Ti 5.702149272 1.900716424 10.331637610</span></font></div>
<div style="margin: 0px; line-height: normal;" class=""><font face="Menlo" class=""><span style="font-size: 11px;" class="">Ti 3.801432848 1.900716424 7.908165704</span></font></div>
<div style="margin: 0px; line-height: normal;" class=""><font face="Menlo" class=""><span style="font-size: 11px;" class="">Ti 5.702149272 0.000000000 12.755108429</span></font></div>
<div style="margin: 0px; line-height: normal;" class=""><font face="Menlo" class=""><span style="font-size: 11px;" class="">O 0.000000000 0.000000000 7.423471214</span></font></div>
<div style="margin: 0px; line-height: normal;" class=""><font face="Menlo" class=""><span style="font-size: 11px;" class="">O 1.900716424 1.900716424 12.270415570</span></font></div>
<div style="margin: 0px; line-height: normal;" class=""><font face="Menlo" class=""><span style="font-size: 11px;" class="">O 0.000000000 1.900716424 9.846942577</span></font></div>
<div style="margin: 0px; line-height: normal;" class=""><font face="Menlo" class=""><span style="font-size: 11px;" class="">O 1.900716424 0.000000000 4.999999852</span></font></div>
<div style="margin: 0px; line-height: normal;" class=""><font face="Menlo" class=""><span style="font-size: 11px;" class="">O 1.900716424 0.000000000 10.816331557</span></font></div>
<div style="margin: 0px; line-height: normal;" class=""><font face="Menlo" class=""><span style="font-size: 11px;" class="">O 0.000000000 1.900716424 5.969388288</span></font></div>
<div style="margin: 0px; line-height: normal;" class=""><font face="Menlo" class=""><span style="font-size: 11px;" class="">O 5.702149272 1.900716424 12.270415570</span></font></div>
<div style="margin: 0px; line-height: normal;" class=""><font face="Menlo" class=""><span style="font-size: 11px;" class="">O 3.801432848 1.900716424 9.846942577</span></font></div>
<div style="margin: 0px; line-height: normal;" class=""><font face="Menlo" class=""><span style="font-size: 11px;" class="">O 5.702149272 0.000000000 4.999999852</span></font></div>
<div style="margin: 0px; line-height: normal;" class=""><font face="Menlo" class=""><span style="font-size: 11px;" class="">O 5.702149272 0.000000000 10.816331557</span></font></div>
<div style="margin: 0px; line-height: normal;" class=""><font face="Menlo" class=""><span style="font-size: 11px;" class="">O 3.801432848 1.900716424 5.969388288</span></font></div>
<div style="margin: 0px; line-height: normal;" class=""><font face="Menlo" class=""><span style="font-size: 11px;" class="">O 5.702149272 1.900716424 8.392860194</span></font></div>
<div style="margin: 0px; line-height: normal;" class=""><font face="Menlo" class=""><span style="font-size: 11px;" class="">O 3.801432848 0.000000000 13.239803463</span></font></div>
<div style="margin: 0px; line-height: normal;" class=""><font face="Menlo" class=""><span style="font-size: 11px;" class="">O 3.91954 -0.90338 3.71425</span></font></div>
<div style="margin: 0px; line-height: normal;" class=""><font face="Menlo" class=""><span style="font-size: 11px;" class="">O 3.64158 1.28524 3.89859</span></font></div>
<div style="margin: 0px; line-height: normal;" class=""><font face="Menlo" class=""><span style="font-size: 11px;" class="">O 5.58403 -1.01922<span class="Apple-tab-span" style="white-space:pre">
</span> 14.47657</span></font></div>
<div style="margin: 0px; line-height: normal;" class=""><font face="Menlo" class=""><span style="font-size: 11px;" class="">O 5.77636 1.14600<span class="Apple-tab-span" style="white-space:pre">
</span> 14.33321</span></font></div>
<div style="margin: 0px; line-height: normal;" class=""><font face="Menlo" class=""><span style="font-size: 11px;" class="">C 3.66908 0.26398 2.95220</span></font></div>
<div style="margin: 0px; line-height: normal;" class=""><font face="Menlo" class=""><span style="font-size: 11px;" class="">C 4.68681 0.64677 1.91622</span></font></div>
<div style="margin: 0px; line-height: normal;" class=""><font face="Menlo" class=""><span style="font-size: 11px;" class="">C 5.88245 -0.05604 1.69530</span></font></div>
<div style="margin: 0px; line-height: normal;" class=""><font face="Menlo" class=""><span style="font-size: 11px;" class="">C 6.78648 0.40256 0.72400</span></font></div>
<div style="margin: 0px; line-height: normal;" class=""><font face="Menlo" class=""><span style="font-size: 11px;" class="">C 6.50157 1.54908<span class="Apple-tab-span" style="white-space:pre">
</span> -0.02435</span></font></div>
<div style="margin: 0px; line-height: normal;" class=""><font face="Menlo" class=""><span style="font-size: 11px;" class="">C 5.31137 2.24576 0.18945</span></font></div>
<div style="margin: 0px; line-height: normal;" class=""><font face="Menlo" class=""><span style="font-size: 11px;" class="">C 4.41100 1.79490 1.15522</span></font></div>
<div style="margin: 0px; line-height: normal;" class=""><font face="Menlo" class=""><span style="font-size: 11px;" class="">C 5.87148 0.11358<span class="Apple-tab-span" style="white-space:pre">
</span> 15.25171</span></font></div>
<div style="margin: 0px; line-height: normal;" class=""><font face="Menlo" class=""><span style="font-size: 11px;" class="">C 5.00636 0.40232<span class="Apple-tab-span" style="white-space:pre">
</span> 16.44596</span></font></div>
<div style="margin: 0px; line-height: normal;" class=""><font face="Menlo" class=""><span style="font-size: 11px;" class="">C 3.61041 0.55832<span class="Apple-tab-span" style="white-space:pre">
</span> 16.37536</span></font></div>
<div style="margin: 0px; line-height: normal;" class=""><font face="Menlo" class=""><span style="font-size: 11px;" class="">C 2.88508 0.92364<span class="Apple-tab-span" style="white-space:pre">
</span> 17.51528</span></font></div>
<div style="margin: 0px; line-height: normal;" class=""><font face="Menlo" class=""><span style="font-size: 11px;" class="">C 3.54382 1.14132<span class="Apple-tab-span" style="white-space:pre">
</span> 18.72818</span></font></div>
<div style="margin: 0px; line-height: normal;" class=""><font face="Menlo" class=""><span style="font-size: 11px;" class="">C 4.92900 0.98552<span class="Apple-tab-span" style="white-space:pre">
</span> 18.80663</span></font></div>
<div style="margin: 0px; line-height: normal;" class=""><font face="Menlo" class=""><span style="font-size: 11px;" class="">C 5.65627 0.61590<span class="Apple-tab-span" style="white-space:pre">
</span> 17.67184</span></font></div>
<div style="margin: 0px; line-height: normal;" class=""><font face="Menlo" class=""><span style="font-size: 11px;" class="">H 6.12131 -0.93836 2.27069</span></font></div>
<div style="margin: 0px; line-height: normal;" class=""><font face="Menlo" class=""><span style="font-size: 11px;" class="">H 7.71305 -0.12957 0.55411</span></font></div>
<div style="margin: 0px; line-height: normal;" class=""><font face="Menlo" class=""><span style="font-size: 11px;" class="">H 7.20099 1.90429<span class="Apple-tab-span" style="white-space:pre">
</span> -0.77089</span></font></div>
<div style="margin: 0px; line-height: normal;" class=""><font face="Menlo" class=""><span style="font-size: 11px;" class="">H 5.08606 3.13466<span class="Apple-tab-span" style="white-space:pre">
</span> -0.38544</span></font></div>
<div style="margin: 0px; line-height: normal;" class=""><font face="Menlo" class=""><span style="font-size: 11px;" class="">H 3.49321 2.35191 1.31441</span></font></div>
<div style="margin: 0px; line-height: normal;" class=""><font face="Menlo" class=""><span style="font-size: 11px;" class="">H 5.44203 1.16504<span class="Apple-tab-span" style="white-space:pre">
</span> 19.74289</span></font></div>
<div style="margin: 0px; line-height: normal;" class=""><font face="Menlo" class=""><span style="font-size: 11px;" class="">H 6.73357 0.52300<span class="Apple-tab-span" style="white-space:pre">
</span> 17.74347</span></font></div>
<div style="margin: 0px; line-height: normal;" class=""><font face="Menlo" class=""><span style="font-size: 11px;" class="">H 1.81222 1.05293<span class="Apple-tab-span" style="white-space:pre">
</span> 17.45492</span></font></div>
<div style="margin: 0px; line-height: normal;" class=""><font face="Menlo" class=""><span style="font-size: 11px;" class="">H 2.98275 1.43849<span class="Apple-tab-span" style="white-space:pre">
</span> 19.60480</span></font></div>
<div style="margin: 0px; line-height: normal;" class=""><font face="Menlo" class=""><span style="font-size: 11px;" class="">H 3.07422 0.42139<span class="Apple-tab-span" style="white-space:pre">
</span> 15.45283</span></font></div>
<div style="margin: 0px; line-height: normal;" class=""><font face="Menlo" class=""><span style="font-size: 11px;" class=""><br class="">
</span></font></div>
<div style="margin: 0px; line-height: normal;" class=""><font face="Menlo" class=""><span style="font-size: 11px;" class="">K_POINTS automatic</span></font></div>
<div style="margin: 0px; line-height: normal;" class=""><font face="Menlo" class=""><span style="font-size: 11px;" class=""> 2 2 1 0 0 0</span></font></div>
<div style="margin: 0px; line-height: normal;" class=""><font face="Menlo" class=""><span style="font-size: 11px;" class=""><br class="">
</span></font></div>
<div style="margin: 0px; line-height: normal;" class=""><font face="Menlo" class=""><span style="font-size: 11px;" class="">EOF</span></font></div>
<div style="margin: 0px; line-height: normal;" class=""><font face="Menlo" class=""><span style="font-size: 11px;" class=""><br class="">
</span></font></div>
<div style="margin: 0px; line-height: normal;" class=""><font face="Menlo" class=""><span style="font-size: 11px;" class="">module load espresso/5.4.0</span></font></div>
<div style="margin: 0px; line-height: normal;" class=""><font face="Menlo" class=""><span style="font-size: 11px;" class=""><br class="">
</span></font></div>
<div style="margin: 0px; line-height: normal;" class=""><font face="Menlo" class=""><span style="font-size: 11px;" class="">ibrun pw.x < $INFILE > $OUTFILE # Run the executable named pw.x</span></font></div>
<div style="margin: 0px; line-height: normal;" class=""><font face="Menlo" class=""><span style="font-size: 11px;" class=""><br class="">
</span></font></div>
<div style="margin: 0px; line-height: normal;" class=""><font face="Menlo" class=""><span style="font-size: 11px;" class="">$INFILE = "$PREFIX.ph.in"</span></font></div>
<div style="margin: 0px; line-height: normal;" class=""><font face="Menlo" class=""><span style="font-size: 11px;" class="">$OUTFILE = "$PREFIX.ph.out"</span></font></div>
<div style="margin: 0px; line-height: normal;" class=""><font face="Menlo" class=""><span style="font-size: 11px;" class=""><br class="">
</span></font></div>
<div style="margin: 0px; line-height: normal;" class=""><font face="Menlo" class=""><span style="font-size: 11px;" class="">cat > $INFILE << EOF</span></font></div>
<div style="margin: 0px; line-height: normal;" class=""><font face="Menlo" class=""><span style="font-size: 11px;" class="">title_line</span></font></div>
<div style="margin: 0px; line-height: normal;" class=""><font face="Menlo" class=""><span style="font-size: 11px;" class="">&INPUTPH</span></font></div>
<div style="margin: 0px; line-height: normal;" class=""><font face="Menlo" class=""><span style="font-size: 11px;" class=""><br class="">
</span></font></div>
<div style="margin: 0px; line-height: normal;" class=""><font face="Menlo" class=""><span style="font-size: 11px;" class="">tr2_ph=1.0d-12,</span></font></div>
<div style="margin: 0px; line-height: normal;" class=""><font face="Menlo" class=""><span style="font-size: 11px;" class="">amass(1)=47.88,</span></font></div>
<div style="margin: 0px; line-height: normal;" class=""><font face="Menlo" class=""><span style="font-size: 11px;" class="">amass(2)=12.010,</span></font></div>
<div style="margin: 0px; line-height: normal;" class=""><font face="Menlo" class=""><span style="font-size: 11px;" class="">amass(3)=16.00,</span></font></div>
<div style="margin: 0px; line-height: normal;" class=""><font face="Menlo" class=""><span style="font-size: 11px;" class="">amass(4)=1.0,</span></font></div>
<div style="margin: 0px; line-height: normal;" class=""><font face="Menlo" class=""><span style="font-size: 11px;" class="">epsil=.false.,</span></font></div>
<div style="margin: 0px; line-height: normal;" class=""><font face="Menlo" class=""><span style="font-size: 11px;" class="">!lraman=.true.,</span></font></div>
<div style="margin: 0px; line-height: normal;" class=""><font face="Menlo" class=""><span style="font-size: 11px;" class="">asr=.true.,</span></font></div>
<div style="margin: 0px; line-height: normal;" class=""><font face="Menlo" class=""><span style="font-size: 11px;" class="">prefix='$PREFIX',</span></font></div>
<div style="margin: 0px; line-height: normal;" class=""><font face="Menlo" class=""><span style="font-size: 11px;" class="">fildyn='ANA.dyn',</span></font></div>
<div style="margin: 0px; line-height: normal;" class=""><font face="Menlo" class=""><span style="font-size: 11px;" class=""> /</span></font></div>
<div style="margin: 0px; line-height: normal;" class=""><font face="Menlo" class=""><span style="font-size: 11px;" class=""> 2 2 1</span></font></div>
<div style="margin: 0px; line-height: normal;" class=""><font face="Menlo" class=""><span style="font-size: 11px;" class="">EOF</span></font></div>
<div style="margin: 0px; line-height: normal;" class=""><font face="Menlo" class=""><span style="font-size: 11px;" class=""><br class="">
</span></font></div>
<div style="margin: 0px; line-height: normal;" class=""><font face="Menlo" class=""><span style="font-size: 11px;" class=""><br class="">
</span></font></div>
<div style="margin: 0px; line-height: normal;" class=""><font face="Menlo" class=""><span style="font-size: 11px;" class="">module load espresso/5.4.0</span></font></div>
<div style="margin: 0px; line-height: normal;" class=""><font face="Menlo" class=""><span style="font-size: 11px;" class="">ibrun ph.x < $INFILE > $OUTFILE</span></font></div>
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<div style="margin: 0px; line-height: normal;" class=""><font face="Menlo" class=""><span style="font-size: 11px;" class="">rm *.igk *.wfc*</span></font></div>
<div style="margin: 0px; line-height: normal;" class=""><font face="Menlo" class=""><span style="font-size: 11px;" class="">rm -r *.save</span></font></div>
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