<div dir="ltr">
<p class=""><span style lang="EN-US">Dear all pw
users,</span></p>
<p class=""><span style lang="EN-US">I tried to
do neb calculations with the new version of quantum-ESPRESSO, v5.0.2.</span></p>
<p class=""><span style lang="EN-US">I set
atomic positions of the first and last image, but after running the first
iteration, the file.crd has showed atomic positions different from the ones I
choose. In the last image, a “-“ appeared before the “x” coordinate of an oxygen.</span></p>
<p class=""><span style lang="EN-US">This is my
input file:</span></p>
<p class=""><span style lang="EN-US">BEGIN</span></p>
<p class=""><span style lang="EN-US">BEGIN_PATH_INPUT</span></p>
<p class=""><span style lang="EN-US">&PATH</span></p>
<p class=""><span style lang="EN-US"><span style> </span>restart_mode<span style> </span>= 'from_scratch'</span></p>
<p class=""><span style lang="EN-US"><span style> </span>string_method<span style> </span>= 'neb',</span></p>
<p class=""><span style lang="EN-US"><span style> </span>nstep_path<span style> </span>= 30,</span></p>
<p class=""><span style lang="EN-US"><span style> </span>ds<span style> </span>= 2.D0,</span></p>
<p class=""><span style lang="EN-US"><span style> </span>opt_scheme<span style> </span>= "broyden",</span></p>
<p class=""><span style lang="EN-US"><span style> </span>num_of_images<span style> </span>= 12,</span></p>
<p class=""><span style lang="EN-US"><span style> </span>k_max<span style> </span>= 0.70D0</span></p>
<p class=""><span style lang="EN-US"><span style> </span>k_min<span style> </span>= 0.20D0</span></p>
<p class=""><span style lang="EN-US"><span style> </span>path_thr<span style> </span>= 0.2D0,</span></p>
<p class=""><span style lang="EN-US"><span style> </span>CI_scheme<span style> </span>= 'no-CI'</span></p>
<p class=""><span style lang="EN-US">/</span></p>
<p class=""><span style lang="EN-US">END_PATH_INPUT</span></p>
<p class=""><span style lang="EN-US">BEGIN_ENGINE_INPUT</span></p>
<p class=""><span style lang="EN-US">&CONTROL</span></p>
<p class=""><span style lang="EN-US"><span style> </span>prefix<span style>
</span>= "CO2_C_2CO_Rh_5.0.3_ds2"</span></p>
<p class=""><span style lang="EN-US"><span style> </span></span>pseudo_dir =
'/home/hpc/pr47ma/di34xeq/QE_pseudo',</p>
<p class=""><span style> </span><span style lang="EN-US">outdir='./tmp'</span></p>
<p class=""><span style lang="EN-US">/</span></p>
<p class=""><span style lang="EN-US"><span style> </span>&system</span></p>
<p class=""><span style lang="EN-US"><span style> </span>ibrav = 4, celldm(1) = 10.30961687,
celldm(3) = 3.016065406,</span></p>
<p class=""><span style lang="EN-US"><span style> </span>nat=16 , ntyp= 3,</span></p>
<p class=""><span style lang="EN-US"><span style> </span>ecutwfc = 25, ecutrho= 250,</span></p>
<p class=""><span style lang="EN-US"><span style> </span>occupations='smearing', smearing = 'mv',
degauss = 0.001,</span></p>
<p class=""><span style lang="EN-US">/</span></p>
<p class=""><span style lang="EN-US"><span style> </span>&electrons</span></p>
<p class=""><span style lang="EN-US"><span style> </span>mixing_mode='local-TF'</span></p>
<p class=""><span style lang="EN-US"><span style> </span>diago_david_ndim = 8</span></p>
<p class=""><span style lang="EN-US"><span style> </span>mixing_beta = 0.2</span></p>
<p class=""><span style lang="EN-US"><span style> </span>conv_thr =<span style>
</span>1.0d-8</span></p>
<p class=""><span style lang="EN-US"><span style> </span>startingwfc = 'random',</span></p>
<p class=""><span style lang="EN-US"><span style> </span>electron_maxstep = 500</span></p>
<p class=""><span style lang="EN-US">/</span></p>
<p class=""><span style lang="EN-US"><span style> </span>&ions</span></p>
<p class=""><span style lang="EN-US">/</span></p>
<p class=""><span style lang="EN-US">ATOMIC_SPECIES</span></p>
<p class=""><span style lang="EN-US">Rh 1.00
Rh.pbe-nd-rrkjus.UPF</span></p>
<p class=""><span style lang="EN-US">O<span style> </span>1.00 O.pbe-rrkjus.UPF</span></p>
<p class=""><span style lang="EN-US">C<span style> </span>1.00 C.pbe-rrkjus.UPF</span></p>
<p class=""><span style lang="EN-US">K_POINTS
{automatic}</span></p>
<p class=""><span style lang="EN-US">6 6 1 1 1 1</span></p>
<p class=""><span style lang="EN-US"> </span></p>
<p class=""><span style lang="EN-US">BEGIN_POSITIONS</span></p>
<p class=""><span style lang="EN-US">FIRST_IMAGE</span></p>
<p class=""><span style lang="EN-US">ATOMIC_POSITIONS
{ alat }</span></p>
<p class=""><span style lang="EN-US">O<span style> </span>-0.249691167<span style> </span>-0.144586201<span style>
</span>1.590660412</span></p>
<p class=""><span style lang="EN-US">O<span style> </span>0.075612730<span style> </span>0.047924934<span style>
</span>1.794802571</span></p>
<p class=""><span style lang="EN-US">C<span style> </span>-0.087015648<span style> </span>-0.048326397<span style>
</span>1.692608147</span></p>
<p class=""><span style lang="EN-US">C<span style> </span>0.500246619<span style> </span>0.288820855<span style>
</span>1.018089208</span></p>
<p class=""><span style lang="EN-US">Rh<span style> </span>0.250000000<span style> </span>0.144337570<span style>
</span>0.000000000<span style> </span>0<span style> </span>0<span style> </span>0</span></p>
<p class=""><span style lang="EN-US">Rh<span style> </span>0.500000000<span style> </span>0.288675130<span style>
</span>0.408248290<span style> </span>0<span style> </span>0<span style> </span>0</span></p>
<p class=""><span style lang="EN-US">Rh<span style> </span>0.000000000<span style> </span>0.000000000<span style>
</span>0.816496580<span style> </span>0<span style> </span>0<span style> </span>0</span></p>
<p class=""><span style lang="EN-US">Rh<span style> </span>0.750000000<span style> </span>0.144337570<span style>
</span>0.000000000<span style> </span>0<span style> </span>0<span style> </span>0</span></p>
<p class=""><span style lang="EN-US">Rh<span style> </span>1.000000000<span style> </span>0.288675130<span style>
</span>0.408248290<span style> </span>0<span style> </span>0<span style> </span>0</span></p>
<p class=""><span style lang="EN-US">Rh<span style> </span>0.500000000<span style> </span>0.000000000<span style>
</span>0.816496580<span style> </span>0<span style> </span>0<span style> </span>0</span></p>
<p class=""><span style lang="EN-US">Rh<span style> </span>0.500000000<span style> </span>0.577350270<span style>
</span>0.000000000<span style> </span>0<span style> </span>0<span style> </span>0</span></p>
<p class=""><span style lang="EN-US">Rh<span style> </span>0.750000000<span style> </span>0.721687840<span style>
</span>0.408248290<span style> </span>0<span style> </span>0<span style> </span>0</span></p>
<p class=""><span style lang="EN-US">Rh<span style> </span>0.250000000<span style> </span>0.433012700<span style>
</span>0.816496580<span style> </span>0<span style> </span>0<span style> </span>0</span></p>
<p class=""><span style lang="EN-US">Rh<span style> </span>1.000000000<span style> </span>0.577350270<span style>
</span>0.000000000<span style> </span>0<span style> </span>0<span style> </span>0</span></p>
<p class=""><span style lang="EN-US">Rh<span style> </span>1.250000000<span style> </span>0.721687840<span style>
</span>0.408248290<span style> </span>0<span style> </span>0<span style> </span>0</span></p>
<p class=""><span style lang="EN-US">Rh<span style> </span>0.750000000<span style> </span>0.433012700<span style>
</span>0.816496580<span style> </span>0<span style> </span>0<span style> </span>0</span></p>
<p class=""><span style lang="EN-US">LAST_IMAGE</span></p>
<p class=""><span style lang="EN-US">ATOMIC_POSITIONS
{ alat }</span></p>
<p class="">O<span style>
</span>0.000000000<span style> </span>0.000000000<span style> </span>1.372625677</p>
<p class="">O<span style>
</span>0.500000000<span style> </span>0.288675130<span style> </span>1.288410561</p>
<p class="">C<span style>
</span>0.000000000<span style> </span>0.000000000<span style> </span>1.161373807</p>
<p class="">C<span style>
</span>0.500000000<span style> </span>0.288675130<span style> </span>1.069896147</p>
<p class="">Rh<span style>
</span>0.250000000<span style> </span>0.144337570<span style> </span>0.000000000<span style> </span>0<span style>
</span>0<span style> </span>0</p>
<p class="">Rh<span style>
</span>0.500000000<span style> </span>0.288675130<span style> </span>0.408248290<span style> </span>0<span style> </span>0<span style> </span>0</p>
<p class="">Rh<span style>
</span>0.000000000<span style> </span>0.000000000<span style> </span>0.816496580<span style> </span>0<span style> </span>0<span style> </span>0</p>
<p class=""><span style lang="EN-US">Rh<span style> </span>0.750000000<span style> </span>0.144337570<span style>
</span>0.000000000<span style> </span>0<span style> </span>0<span style> </span>0</span></p>
<p class=""><span style lang="EN-US">Rh<span style> </span>1.000000000<span style> </span>0.288675130<span style>
</span>0.408248290<span style> </span>0<span style> </span>0<span style> </span>0</span></p>
<p class=""><span style lang="EN-US">Rh<span style> </span>0.500000000<span style> </span>0.000000000<span style>
</span>0.816496580<span style> </span>0<span style> </span>0<span style> </span>0</span></p>
<p class=""><span style lang="EN-US">Rh<span style> </span>0.500000000<span style> </span>0.577350270<span style>
</span>0.000000000<span style> </span>0<span style> </span>0<span style> </span>0</span></p>
<p class=""><span style lang="EN-US">Rh<span style> </span>0.750000000<span style> </span>0.721687840<span style>
</span>0.408248290<span style> </span>0<span style> </span>0<span style> </span>0</span></p>
<p class=""><span style lang="EN-US">Rh<span style> </span>0.250000000<span style> </span>0.433012700<span style>
</span>0.816496580<span style> </span>0<span style> </span>0<span style> </span>0</span></p>
<p class=""><span style lang="EN-US">Rh<span style> </span>1.000000000<span style> </span>0.577350270<span style>
</span>0.000000000<span style> </span>0<span style> </span>0<span style> </span>0</span></p>
<p class=""><span style lang="EN-US">Rh<span style> </span>1.250000000<span style> </span>0.721687840<span style>
</span>0.408248290<span style> </span>0<span style> </span>0<span style> </span>0</span></p>
<p class=""><span style lang="EN-US">Rh<span style> </span>0.750000000<span style> </span>0.433012700<span style>
</span>0.816496580<span style> </span>0<span style> </span>0<span style> </span>0</span></p>
<p class=""><span style lang="EN-US">END_POSITIONS</span></p>
<p class=""><span style lang="EN-US">END_ENGINE_INPUT</span></p>
<p class=""><span style lang="EN-US">END</span></p>
<p class=""><span style lang="EN-US">And this is
my file.crd, created after the first iteration:</span></p>
<p class=""><span style lang="EN-US">FIRST_IMAGE</span></p>
<p class=""><span style lang="EN-US">ATOMIC_POSITIONS
(alat)</span></p>
<p class=""><span style lang="EN-US"><span style> </span></span>O<span style>
</span>-0.2496911670<span style>
</span>-0.1445862010<span style> </span>1.5906604120</p>
<p class=""><span style> </span>O<span style> </span>0.0756127300<span style> </span>0.0479249340<span style> </span>1.7948025710</p>
<p class=""><span style> </span>C<span style> </span>-0.0870156480<span style> </span>-0.0483263970<span style> </span>1.6926081470</p>
<p class=""><span style> </span>C<span style> </span>0.5002466190<span style> </span>0.2888208550<span style> </span>1.0180892080</p>
<p class=""><span style> </span>Rh<span style> </span>0.2500000000<span style> </span>0.1443375700<span style> </span>0.0000000000 0 0 0</p>
<p class=""><span style> </span>Rh<span style> </span>0.5000000000<span style> </span>0.2886751300<span style> </span>0.4082482900 0 0 0</p>
<p class=""><span style> </span>Rh<span style> </span>0.0000000000<span style> </span>0.0000000000<span style> </span>0.8164965800 0 0 0</p>
<p class=""><span style> </span><span style lang="EN-US">Rh<span style>
</span>0.7500000000<span style>
</span>0.1443375700<span style> </span>0.0000000000 0 0
0</span></p>
<p class=""><span style lang="EN-US"><span style> </span>Rh<span style>
</span>1.0000000000<span style>
</span>0.2886751300<span style> </span>0.4082482900 0 0
0</span></p>
<p class=""><span style lang="EN-US"><span style> </span>Rh<span style>
</span>0.5000000000<span style>
</span>0.0000000000<span style> </span>0.8164965800 0 0
0</span></p>
<p class=""><span style lang="EN-US"><span style> </span>Rh<span style>
</span>0.5000000000<span style>
</span>0.5773502700<span style> </span>0.0000000000 0 0
0</span></p>
<p class=""><span style lang="EN-US"><span style> </span>Rh<span style>
</span>0.7500000000<span style>
</span>0.7216878400<span style> </span>0.4082482900 0 0
0</span></p>
<p class=""><span style lang="EN-US"><span style> </span>Rh<span style>
</span>0.2500000000<span style>
</span>0.4330127000<span style> </span>0.8164965800 0 0
0</span></p>
<p class=""><span style lang="EN-US"><span style> </span>Rh<span style>
</span>1.0000000000<span style>
</span>0.5773502700<span style> </span>0.0000000000 0 0
0</span></p>
<p class=""><span style lang="EN-US"><span style> </span>Rh<span style>
</span>1.2500000000<span style>
</span>0.7216878400<span style> </span>0.4082482900 0 0
0</span></p>
<p class=""><span style lang="EN-US"><span style> </span>Rh<span style>
</span>0.7500000000<span style>
</span>0.4330127000<span style> </span>0.8164965800 0 0
0</span></p>
<p class=""><span style lang="EN-US">INTERMEDIATE_IMAGE</span></p>
<p class=""><span style lang="EN-US">ATOMIC_POSITIONS
(alat)</span></p>
<p class=""><span style lang="EN-US"><span style> </span>O<span style>
</span>-0.2269919700<span style>
</span>-0.1314420009<span style> </span>1.5708390725</span></p>
<p class=""><span style lang="EN-US"><span style> </span>O<span style>
</span>0.0232843000<span style>
</span>0.0698113155<span style> </span>1.7487669337</span></p>
<p class=""><span style lang="EN-US"><span style> </span>C<span style> </span><span style> </span>-0.0791051345<span style> </span>-0.0439330882<span style> </span>1.6443141161</span></p>
<p class=""><span style lang="EN-US"><span style> </span>C<span style>
</span>0.5002241991<span style>
</span>0.2888076073<span style> </span>1.0227989297</span></p>
<p class=""><span style lang="EN-US"><span style> </span>Rh<span style>
</span>0.2500000000<span style>
</span>0.1443375700<span style> </span>0.0000000000</span></p>
<p class=""><span style lang="EN-US"><span style> </span>Rh<span style>
</span>0.5000000000<span style>
</span>0.2886751300<span style> </span>0.4082482900</span></p>
<p class=""><span style lang="EN-US"><span style> </span>Rh<span style>
</span>0.0000000000<span style> </span><span style> </span>0.0000000000<span style> </span>0.8164965800</span></p>
<p class=""><span style lang="EN-US"><span style> </span>Rh<span style>
</span>0.7500000000<span style>
</span>0.1443375700<span style> </span>0.0000000000</span></p>
<p class=""><span style lang="EN-US"><span style> </span>Rh<span style>
</span>1.0000000000<span style>
</span>0.2886751300<span style> </span>0.4082482900</span></p>
<p class=""><span style lang="EN-US"><span style> </span>Rh<span style>
</span>0.5000000000<span style>
</span>0.0000000000<span style> </span>0.8164965800</span></p>
<p class=""><span style lang="EN-US"><span style> </span>Rh<span style>
</span>0.5000000000<span style> </span>0.5773502700<span style> </span>0.0000000000</span></p>
<p class=""><span style lang="EN-US"><span style> </span>Rh<span style>
</span>0.7500000000<span style>
</span>0.7216878400<span style> </span>0.4082482900</span></p>
<p class=""><span style lang="EN-US"><span style> </span>Rh<span style>
</span>0.2500000000<span style>
</span>0.4330127000<span style> </span>0.8164965800</span></p>
<p class=""><span style lang="EN-US"><span style> </span>Rh<span style>
</span>1.0000000000<span style>
</span>0.5773502700<span style> </span>0.0000000000</span></p>
<p class=""><span style lang="EN-US"><span style> </span>Rh<span style>
</span>1.2500000000<span style>
</span>0.7216878400<span style> </span>0.4082482900</span></p>
<p class=""><span style lang="EN-US"><span style> </span>Rh<span style>
</span>0.7500000000<span style>
</span>0.4330127000<span style> </span>0.8164965800</span></p>
<p class=""><span style lang="EN-US">INTERMEDIATE_IMAGE</span></p>
<p class=""><span style lang="EN-US">ATOMIC_POSITIONS
(alat)</span></p>
<p class=""><span style lang="EN-US"><span style> </span></span>O<span style>
</span>-0.2042927730<span style>
</span>-0.1182978008<span style> </span>1.5510177329</p>
<p class=""><span style> </span>O<span style> </span>-0.0290441300<span style> </span>0.0916976969<span style> </span>1.7027312965</p>
<p class=""><span style> </span>C<span style> </span>-0.0711946211<span style> </span>-0.0395397794<span style> </span>1.5960200852</p>
<p class=""><span style> </span>C<span style> </span>0.5002017792<span style> </span>0.2887943595<span style> </span>1.0275086515</p>
<p class=""><span style> </span>Rh<span style> </span>0.2500000000<span style> </span>0.1443375700<span style> </span>0.0000000000</p>
<p class=""><span style> </span>Rh<span style> </span>0.5000000000<span style> </span>0.2886751300<span style> </span>0.4082482900</p>
<p class=""><span style> </span>Rh<span style> </span>0.0000000000<span style> </span>0.0000000000<span style> </span>0.8164965800</p>
<p class=""><span style> </span><span style lang="EN-US">Rh<span style>
</span>0.7500000000<span style>
</span>0.1443375700<span style> </span>0.0000000000</span></p>
<p class=""><span style lang="EN-US"><span style> </span>Rh<span style>
</span>1.0000000000<span style>
</span>0.2886751300<span style> </span>0.4082482900</span></p>
<p class=""><span style lang="EN-US"><span style> </span>Rh<span style>
</span>0.5000000000<span style>
</span>0.0000000000<span style> </span>0.8164965800</span></p>
<p class=""><span style lang="EN-US"><span style> </span>Rh<span style>
</span>0.5000000000<span style>
</span>0.5773502700<span style> </span>0.0000000000</span></p>
<p class=""><span style lang="EN-US"><span style> </span>Rh<span style>
</span>0.7500000000<span style>
</span>0.7216878400<span style> </span>0.4082482900</span></p>
<p class=""><span style lang="EN-US"><span style> </span>Rh<span style>
</span>0.2500000000<span style>
</span>0.4330127000<span style> </span>0.8164965800</span></p>
<p class=""><span style lang="EN-US"><span style> </span>Rh<span style>
</span>1.0000000000<span style>
</span>0.5773502700<span style> </span>0.0000000000</span></p>
<p class=""><span style lang="EN-US"><span style> </span>Rh<span style>
</span>1.2500000000<span style>
</span>0.7216878400<span style> </span>0.4082482900</span></p>
<p class=""><span style lang="EN-US"><span style> </span>Rh<span style>
</span>0.7500000000<span style>
</span>0.4330127000<span style> </span>0.8164965800</span></p>
<p class=""><span style lang="EN-US">INTERMEDIATE_IMAGE</span></p>
<p class=""><span style lang="EN-US">ATOMIC_POSITIONS
(alat)</span></p>
<p class=""><span style lang="EN-US"><span style> </span>O<span style>
</span>-0.1815935760<span style>
</span>-0.1051536007<span style> </span>1.5311963934</span></p>
<p class=""><span style lang="EN-US"><span style> </span>O<span style>
</span>-0.0813725600<span style>
</span>0.1135840784<span style> </span>1.6566956592</span></p>
<p class=""><span style lang="EN-US"><span style> </span>C<span style>
</span>-0.0632841076<span style>
</span>-0.0351464705<span style> </span>1.5477260543</span></p>
<p class=""><span style lang="EN-US"><span style> </span>C<span style>
</span>0.5001793593<span style>
</span>0.2887811118<span style> </span>1.0322183732</span></p>
<p class=""><span style lang="EN-US"><span style> </span>Rh<span style>
</span>0.2500000000<span style>
</span>0.1443375700<span style> </span>0.0000000000</span></p>
<p class=""><span style lang="EN-US"><span style> </span>Rh<span style>
</span>0.5000000000<span style>
</span>0.2886751300<span style> </span>0.4082482900</span></p>
<p class=""><span style lang="EN-US"><span style> </span>Rh<span style>
</span>0.0000000000<span style>
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<p class=""><span style lang="EN-US"><span style> </span>Rh<span style>
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<p class=""><span style lang="EN-US"><span style> </span>Rh<span style>
</span>1.0000000000<span style>
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<p class=""><span style lang="EN-US"><span style> </span>Rh<span style>
</span>0.5000000000<span style>
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<p class=""><span style lang="EN-US"><span style> </span>Rh<span style>
</span>0.5000000000<span style>
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<p class=""><span style lang="EN-US"><span style> </span>Rh<span style>
</span>0.7500000000<span style>
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<p class=""><span style lang="EN-US"><span style> </span>Rh<span style>
</span>0.2500000000<span style>
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<p class=""><span style lang="EN-US"><span style> </span>Rh<span style>
</span>1.0000000000<span style>
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<p class=""><span style lang="EN-US"><span style> </span>Rh<span style>
</span>1.2500000000<span style> </span>0.7216878400<span style> </span>0.4082482900</span></p>
<p class=""><span style lang="EN-US"><span style> </span>Rh<span style>
</span>0.7500000000<span style>
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<p class=""><span style lang="EN-US">INTERMEDIATE_IMAGE</span></p>
<p class=""><span style lang="EN-US">ATOMIC_POSITIONS
(alat)</span></p>
<p class=""><span style lang="EN-US"><span style> </span></span>O<span style>
</span>-0.1588943790<span style>
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<p class=""><span style> </span>O<span style> </span>-0.1337009900<span style> </span>0.1354704598<span style> </span>1.6106600219</p>
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<p class=""><span style> </span><span style lang="EN-US">Rh<span style>
</span>0.7500000000<span style>
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<p class=""><span style lang="EN-US"><span style> </span>Rh<span style>
</span>1.0000000000<span style>
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<p class=""><span style lang="EN-US"><span style> </span>Rh<span style>
</span>0.5000000000<span style>
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<p class=""><span style lang="EN-US"><span style> </span>Rh<span style>
</span>0.5000000000<span style> </span>0.5773502700<span style> </span>0.0000000000</span></p>
<p class=""><span style lang="EN-US"><span style> </span>Rh<span style>
</span>0.7500000000<span style>
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<p class=""><span style lang="EN-US"><span style> </span>Rh<span style>
</span>0.2500000000<span style>
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<p class=""><span style lang="EN-US"><span style> </span>Rh<span style>
</span>1.0000000000<span style>
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<p class=""><span style lang="EN-US"><span style> </span>Rh<span style>
</span>1.2500000000<span style>
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<p class=""><span style lang="EN-US"><span style> </span>Rh<span style>
</span>0.7500000000<span style>
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<p class=""><span style lang="EN-US">INTERMEDIATE_IMAGE</span></p>
<p class=""><span style lang="EN-US">ATOMIC_POSITIONS
(alat)</span></p>
<p class=""><span style lang="EN-US"><span style> </span>O<span style>
</span>-0.1361951820<span style>
</span>-0.0788652005<span style> </span>1.4915537143</span></p>
<p class=""><span style lang="EN-US"><span style> </span>O<span style>
</span>-0.1860294200<span style>
</span>0.1573568413<span style> </span>1.5646243846</span></p>
<p class=""><span style lang="EN-US"><span style> </span>C<span style>
</span>-0.0474630807<span style>
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<p class=""><span style lang="EN-US"><span style> </span>C<span style>
</span>0.5001345195<span style>
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<p class=""><span style lang="EN-US"><span style> </span>Rh<span style>
</span>0.2500000000<span style>
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<p class=""><span style lang="EN-US"><span style> </span>Rh<span style>
</span>0.5000000000<span style>
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<p class=""><span style lang="EN-US"><span style> </span>Rh<span style>
</span>0.0000000000<span style>
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<p class=""><span style lang="EN-US"><span style> </span>Rh<span style>
</span>0.7500000000<span style>
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<p class=""><span style lang="EN-US"><span style> </span>Rh<span style>
</span>1.0000000000<span style>
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<p class=""><span style lang="EN-US"><span style> </span>Rh<span style>
</span>0.5000000000<span style>
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<p class=""><span style lang="EN-US"><span style> </span>Rh<span style>
</span>0.5000000000<span style> </span>0.5773502700<span style> </span>0.0000000000</span></p>
<p class=""><span style lang="EN-US"><span style> </span>Rh<span style>
</span>0.7500000000<span style>
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<p class=""><span style lang="EN-US"><span style> </span>Rh<span style>
</span>0.2500000000<span style>
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<p class=""><span style lang="EN-US"><span style> </span>Rh<span style>
</span>1.0000000000<span style>
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<p class=""><span style lang="EN-US"><span style> </span>Rh<span style>
</span>1.2500000000<span style>
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<p class=""><span style lang="EN-US"><span style> </span>Rh<span style>
</span>0.7500000000<span style>
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<p class=""><span style lang="EN-US">INTERMEDIATE_IMAGE</span></p>
<p class=""><span style lang="EN-US">ATOMIC_POSITIONS
(alat)</span></p>
<p class=""><span style lang="EN-US"><span style> </span></span>O<span style>
</span>-0.1134959850<span style>
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<p class=""><span style> </span>O<span style> </span>-0.2383578500<span style> </span>0.1792432227<span style> </span>1.5185887474</p>
<p class=""><span style> </span>C<span style> </span>-0.0395525673<span style> </span>-0.0219665441<span style> </span>1.4028439615</p>
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<p class=""><span style> </span>Rh<span style> </span>0.0000000000<span style> </span>0.0000000000<span style> </span>0.8164965800</p>
<p class=""><span style> </span><span style lang="EN-US">Rh<span style>
</span>0.7500000000<span style>
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<p class=""><span style lang="EN-US"><span style> </span>Rh<span style>
</span>1.0000000000<span style>
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<p class=""><span style lang="EN-US"><span style> </span>Rh<span style>
</span>0.5000000000<span style>
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<p class=""><span style lang="EN-US"><span style> </span>Rh<span style>
</span>0.5000000000<span style>
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<p class=""><span style lang="EN-US"><span style> </span>Rh<span style>
</span>0.7500000000<span style>
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<p class=""><span style lang="EN-US"><span style> </span>Rh<span style>
</span>0.2500000000<span style>
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<p class=""><span style lang="EN-US"><span style> </span>Rh<span style>
</span>1.0000000000<span style>
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<p class=""><span style lang="EN-US"><span style> </span>Rh<span style>
</span>1.2500000000<span style>
</span>0.7216878400<span style> </span>0.4082482900</span></p>
<p class=""><span style lang="EN-US"><span style> </span>Rh<span style>
</span>0.7500000000<span style>
</span>0.4330127000<span style> </span>0.8164965800</span></p>
<p class=""><span style lang="EN-US">INTERMEDIATE_IMAGE</span></p>
<p class=""><span style lang="EN-US">ATOMIC_POSITIONS
(alat)</span></p>
<p class=""><span style lang="EN-US"><span style> </span>O<span style>
</span>-0.0907967880<span style>
</span>-0.0525768004<span style> </span>1.4519110352</span></p>
<p class=""><span style lang="EN-US"><span style> </span>O<span style>
</span>-0.2906862800<span style>
</span>0.2011296042<span style> </span>1.4725531101</span></p>
<p class=""><span style lang="EN-US"><span style> </span>C<span style>
</span>-0.0316420538<span style>
</span>-0.0175732353<span style> </span>1.3545499306</span></p>
<p class=""><span style lang="EN-US"><span style> </span>C<span style>
</span>0.5000896796<span style>
</span>0.2887281209<span style> </span>1.0510572601</span></p>
<p class=""><span style lang="EN-US"><span style> </span>Rh<span style>
</span>0.2500000000<span style>
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<p class=""><span style lang="EN-US"><span style> </span>Rh<span style>
</span>0.5000000000<span style>
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<p class=""><span style lang="EN-US"><span style> </span>Rh<span style>
</span>0.0000000000<span style>
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<p class=""><span style lang="EN-US"><span style> </span>Rh<span style>
</span>0.7500000000<span style>
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<p class=""><span style lang="EN-US"><span style> </span>Rh<span style>
</span>1.0000000000<span style>
</span>0.2886751300<span style> </span>0.4082482900</span></p>
<p class=""><span style lang="EN-US"><span style> </span>Rh<span style>
</span>0.5000000000<span style>
</span>0.0000000000<span style> </span>0.8164965800</span></p>
<p class=""><span style lang="EN-US"><span style> </span>Rh<span style>
</span>0.5000000000<span style>
</span>0.5773502700<span style> </span>0.0000000000</span></p>
<p class=""><span style lang="EN-US"><span style> </span>Rh<span style>
</span>0.7500000000<span style>
</span>0.7216878400<span style> </span>0.4082482900</span></p>
<p class=""><span style lang="EN-US"><span style> </span>Rh<span style>
</span>0.2500000000<span style>
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<p class=""><span style lang="EN-US"><span style> </span>Rh<span style>
</span>1.0000000000<span style>
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<p class=""><span style lang="EN-US"><span style> </span>Rh<span style>
</span>1.2500000000<span style> </span>0.7216878400<span style> </span>0.4082482900</span></p>
<p class=""><span style lang="EN-US"><span style> </span>Rh<span style>
</span>0.7500000000<span style>
</span>0.4330127000<span style> </span>0.8164965800</span></p>
<p class=""><span style lang="EN-US">INTERMEDIATE_IMAGE</span></p>
<p class=""><span style lang="EN-US">ATOMIC_POSITIONS
(alat)</span></p>
<p class=""><span style lang="EN-US"><span style> </span></span>O<span style>
</span>-0.0680975910<span style>
</span>-0.0394326003<span style> </span>1.4320896956</p>
<p class=""><span style> </span>O<span style> </span>-0.3430147100<span style> </span>0.2230159856<span style> </span>1.4265174728</p>
<p class=""><span style> </span>C<span style> </span>-0.0237315404<span style> </span>-0.0131799265<span style> </span>1.3062558997</p>
<p class=""><span style> </span>C<span style> </span>0.5000672597<span style> </span>0.2887148732<span style> </span>1.0557669818</p>
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<p class=""><span style> </span>Rh<span style> </span>0.5000000000<span style> </span>0.2886751300<span style> </span>0.4082482900</p>
<p class=""><span style> </span>Rh<span style> </span>0.0000000000<span style> </span>0.0000000000<span style> </span>0.8164965800</p>
<p class=""><span style> </span><span style lang="EN-US">Rh<span style>
</span>0.7500000000<span style>
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<p class=""><span style lang="EN-US"><span style> </span>Rh<span style>
</span>1.0000000000<span style>
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<p class=""><span style lang="EN-US"><span style> </span>Rh<span style>
</span>0.5000000000<span style>
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<p class=""><span style lang="EN-US"><span style> </span>Rh<span style>
</span>0.5000000000<span style> </span>0.5773502700<span style> </span>0.0000000000</span></p>
<p class=""><span style lang="EN-US"><span style> </span>Rh<span style>
</span>0.7500000000<span style>
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<p class=""><span style lang="EN-US"><span style> </span>Rh<span style>
</span>0.2500000000<span style>
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<p class=""><span style lang="EN-US"><span style> </span>Rh<span style>
</span>1.0000000000<span style>
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<p class=""><span style lang="EN-US"><span style> </span>Rh<span style>
</span>1.2500000000<span style>
</span>0.7216878400<span style> </span>0.4082482900</span></p>
<p class=""><span style lang="EN-US"><span style> </span>Rh<span style>
</span>0.7500000000<span style>
</span>0.4330127000<span style> </span>0.8164965800</span></p>
<p class=""><span style lang="EN-US">INTERMEDIATE_IMAGE</span></p>
<p class=""><span style lang="EN-US">ATOMIC_POSITIONS
(alat)</span></p>
<p class=""><span style lang="EN-US"><span style> </span>O<span style>
</span>-0.0453983940<span style>
</span>-0.0262884002<span style> </span>1.4122683561</span></p>
<p class=""><span style lang="EN-US"><span style> </span>O<span style>
</span>-0.3953431400<span style>
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<p class=""><span style lang="EN-US"><span style> </span>C<span style>
</span>-0.0158210269<span style>
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<p class=""><span style lang="EN-US"><span style> </span>C<span style>
</span>0.5000448398<span style>
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<p class=""><span style lang="EN-US"><span style> </span>Rh<span style>
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<p class=""><span style lang="EN-US"><span style> </span>Rh<span style>
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<p class=""><span style lang="EN-US"><span style> </span>Rh<span style>
</span>0.0000000000<span style> </span>0.0000000000<span style> </span>0.8164965800</span></p>
<p class=""><span style lang="EN-US"><span style> </span>Rh<span style>
</span>0.7500000000<span style>
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<p class=""><span style lang="EN-US"><span style> </span>Rh<span style>
</span>1.0000000000<span style>
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<p class=""><span style lang="EN-US"><span style> </span>Rh<span style>
</span>0.5000000000<span style>
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<p class=""><span style lang="EN-US"><span style> </span>Rh<span style>
</span>0.5000000000<span style>
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<p class=""><span style lang="EN-US"><span style> </span>Rh<span style>
</span>0.7500000000<span style>
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<p class=""><span style lang="EN-US"><span style> </span>Rh<span style>
</span>0.2500000000<span style>
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<p class=""><span style lang="EN-US"><span style> </span>Rh<span style>
</span>1.0000000000<span style>
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<p class=""><span style lang="EN-US"><span style> </span>Rh<span style>
</span>1.2500000000<span style>
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<p class=""><span style lang="EN-US"><span style> </span>Rh<span style>
</span>0.7500000000<span style>
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<p class=""><span style lang="EN-US">INTERMEDIATE_IMAGE</span></p>
<p class=""><span style lang="EN-US">ATOMIC_POSITIONS
(alat)</span></p>
<p class=""><span style lang="EN-US"><span style> </span></span>O<span style>
</span>-0.0226991970<span style>
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<p class=""><span style> </span>O<span style> </span>-0.4476715700<span style> </span>0.2667887485<span style> </span>1.3344461983</p>
<p class=""><span style> </span>C<span style> </span>-0.0079105135<span style> </span>-0.0043933088<span style> </span>1.2096678379</p>
<p class=""><span style> </span>C<span style> </span>0.5000224199<span style> </span>0.2886883777<span style> </span>1.0651864253</p>
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<p class=""><span style> </span><span style lang="EN-US">Rh<span style>
</span>0.7500000000<span style>
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<p class=""><span style lang="EN-US"><span style> </span>Rh<span style>
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<p class=""><span style lang="EN-US"><span style> </span>Rh<span style>
</span>0.5000000000<span style>
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<p class=""><span style lang="EN-US"><span style> </span>Rh<span style>
</span>0.5000000000<span style>
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<p class=""><span style lang="EN-US"><span style> </span>Rh<span style>
</span>0.7500000000<span style>
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<p class=""><span style lang="EN-US"><span style> </span>Rh<span style>
</span>0.2500000000<span style>
</span>0.4330127000<span style> </span>0.8164965800</span></p>
<p class=""><span style lang="EN-US"><span style> </span>Rh<span style>
</span>1.0000000000<span style>
</span>0.5773502700<span style> </span>0.0000000000</span></p>
<p class=""><span style lang="EN-US"><span style> </span>Rh<span style>
</span>1.2500000000<span style>
</span>0.7216878400<span style> </span>0.4082482900</span></p>
<p class=""><span style lang="EN-US"><span style> </span>Rh<span style>
</span>0.7500000000<span style>
</span>0.4330127000<span style> </span>0.8164965800</span></p>
<p class=""><span style lang="EN-US">LAST_IMAGE</span></p>
<p class=""><span style lang="EN-US">ATOMIC_POSITIONS
(alat)</span></p>
<p class=""><span style lang="EN-US"><span style> </span>O<span style>
</span>0.0000000000<span style>
</span>0.0000000000<span style> </span>1.3726256770</span></p>
<p class=""><span style lang="EN-US"><span style> </span>O<span style>
</span>-0.5000000000<span style>
</span>0.2886751300<span style> </span>1.2884105610</span></p>
<p class=""><span style lang="EN-US"><span style> </span>C<span style>
</span>0.0000000000<span style>
</span>0.0000000000<span style> </span>1.1613738070</span></p>
<p class=""><span style lang="EN-US"><span style> </span><span style> </span>C<span style>
</span>0.5000000000<span style>
</span>0.2886751300<span style> </span>1.0698961470</span></p>
<p class=""><span style lang="EN-US"><span style> </span>Rh<span style>
</span>0.2500000000<span style>
</span>0.1443375700<span style> </span>0.0000000000</span></p>
<p class=""><span style lang="EN-US"><span style> </span>Rh<span style>
</span>0.5000000000<span style>
</span>0.2886751300<span style> </span>0.4082482900</span></p>
<p class=""><span style lang="EN-US"><span style> </span>Rh<span style>
</span>0.0000000000<span style>
</span>0.0000000000<span style> </span>0.8164965800</span></p>
<p class=""><span style lang="EN-US"><span style> </span>Rh<span style>
</span>0.7500000000<span style>
</span>0.1443375700<span style> </span>0.0000000000</span></p>
<p class=""><span style lang="EN-US"><span style> </span>Rh<span style>
</span>1.0000000000<span style>
</span>0.2886751300<span style> </span>0.4082482900</span></p>
<p class=""><span style lang="EN-US"><span style> </span>Rh<span style>
</span>0.5000000000<span style>
</span>0.0000000000<span style> </span>0.8164965800</span></p>
<p class=""><span style lang="EN-US"><span style> </span>Rh<span style>
</span>0.5000000000<span style>
</span>0.5773502700<span style> </span>0.0000000000</span></p>
<p class=""><span style lang="EN-US"><span style> </span>Rh<span style>
</span>0.7500000000<span style>
</span>0.7216878400<span style> </span>0.4082482900</span></p>
<p class=""><span style lang="EN-US"><span style> </span>Rh<span style>
</span>0.2500000000<span style>
</span>0.4330127000<span style> </span>0.8164965800</span></p>
<p class=""><span style lang="EN-US"><span style> </span>Rh<span style>
</span>1.0000000000<span style>
</span>0.5773502700<span style> </span>0.0000000000</span></p>
<p class=""><span style lang="EN-US"><span style> </span>Rh<span style>
</span>1.2500000000<span style>
</span>0.7216878400<span style> </span>0.4082482900</span></p>
<p class=""><span style lang="EN-US"><span style> </span>Rh<span style>
</span>0.7500000000<span style> </span>0.4330127000<span style> </span>0.8164965800</span></p>
<p class=""><span style lang="EN-US"> </span></p>
<p class=""><span style lang="EN-US">I also properly
ran a neb calculation with v5.0.2, but I had to add all intermediate images (found
after running 1 iteration with v5.0.1). <br></span></p><p class=""><span style lang="EN-US">How can I deal with this problem?</span></p>
<p class=""><span style lang="EN-US">Thanks to
all,</span></p>
<p class=""><span style lang="EN-US">Luca Dietz</span></p>
<p class=""><span style lang="EN-US">Bachelor of
Science in Chemical Engineering</span></p>
<p class=""><span style lang="EN-US">Politecnico
di Milano, Italy</span></p>
</div>