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<div class="">Dear Quantum Espresso friends,</div>
<div class=""><br class="">
</div>
<div class="">I’m running a NEB calculation with 7 images.</div>
<div class="">I’m pretty sure that all my images have S2-symmetry (inversion centre + identity).</div>
<div class="">Though, if I look into the output files, I find:</div>
<div class=""><br class="">
</div>
<div class="">
<div class="">grep "ymmetr" pd_?/PW.out</div>
<div class="">pd_1/PW.out: No symmetry found</div>
<div class="">pd_2/PW.out: No symmetry found</div>
<div class="">pd_2/PW.out: No symmetry found</div>
<div class="">pd_2/PW.out: No symmetry found</div>
<div class="">pd_2/PW.out: No symmetry found</div>
<div class="">pd_2/PW.out: No symmetry found</div>
<div class="">pd_2/PW.out: No symmetry found</div>
<div class="">pd_3/PW.out: No symmetry found</div>
<div class="">pd_3/PW.out: No symmetry found</div>
<div class="">pd_3/PW.out: No symmetry found</div>
<div class="">pd_3/PW.out: No symmetry found</div>
<div class="">pd_3/PW.out: No symmetry found</div>
<div class="">pd_3/PW.out: No symmetry found</div>
<div class="">pd_4/PW.out: No symmetry found</div>
<div class="">pd_4/PW.out: No symmetry found</div>
<div class="">pd_4/PW.out: No symmetry found</div>
<div class="">pd_4/PW.out: No symmetry found</div>
<div class="">pd_4/PW.out: No symmetry found</div>
<div class="">pd_4/PW.out: No symmetry found</div>
<div class="">pd_5/PW.out: No symmetry found</div>
<div class="">pd_5/PW.out: No symmetry found</div>
<div class="">pd_5/PW.out: No symmetry found</div>
<div class="">pd_5/PW.out: No symmetry found</div>
<div class="">pd_5/PW.out: No symmetry found</div>
<div class="">pd_5/PW.out: No symmetry found</div>
<div class="">pd_6/PW.out: No symmetry found</div>
<div class="">pd_6/PW.out: No symmetry found</div>
<div class="">pd_6/PW.out: No symmetry found</div>
<div class="">pd_6/PW.out: No symmetry found</div>
<div class="">pd_6/PW.out: No symmetry found</div>
<div class="">pd_6/PW.out: No symmetry found</div>
<div class="">pd_7/PW.out: No symmetry found</div>
</div>
<div class=""><br class="">
</div>
<div class="">How is this possible?</div>
<div class=""><br class="">
</div>
<div class="">I will add my input file below:</div>
<div class=""><br class="">
</div>
<div class=""><snip></div>
<div class="">
<div class="">BEGIN</div>
<div class="">BEGIN_PATH_INPUT</div>
<div class="">&PATH</div>
<div class=""> restart_mode = 'from_scratch'</div>
<div class=""> string_method = 'neb',</div>
<div class=""> nstep_path = 20,</div>
<div class=""> ds = 2.D0,</div>
<div class=""> opt_scheme = "broyden",</div>
<div class=""> num_of_images = 7,</div>
<div class=""> k_max = 0.3D0,</div>
<div class=""> k_min = 0.2D0,</div>
<div class=""> CI_scheme = "auto",</div>
<div class=""> path_thr = 0.1D0,</div>
<div class=""> first_last_opt = .false.</div>
<div class="">/</div>
<div class="">END_PATH_INPUT</div>
<div class="">BEGIN_ENGINE_INPUT</div>
<div class="">&CONTROL</div>
<div class=""> prefix = "pd"</div>
<div class=""> outdir = "./NEB/",</div>
<div class=""> pseudo_dir = "./",</div>
<div class=""> restart_mode = 'from_scratch'</div>
<div class="">/</div>
<div class="">&SYSTEM</div>
<div class=""> ecutwfc = 30</div>
<div class=""> ecutrho = 120</div>
<div class=""> use_all_frac = .true.</div>
<div class=""> occupations = 'smearing'</div>
<div class=""> degauss = 0.0001</div>
<div class=""> ntyp = 2</div>
<div class=""> nat = 22</div>
<div class=""> ibrav = 0</div>
<div class="">/</div>
<div class="">&ELECTRONS</div>
<div class=""> electron_maxstep = 400</div>
<div class=""> conv_thr = 0.0001</div>
<div class=""> mixing_beta = 0.3</div>
<div class="">/</div>
<div class="">&IONS</div>
<div class="">/</div>
<div class="">&CELL</div>
<div class="">/</div>
<div class="">ATOMIC_SPECIES</div>
<div class="">Pd 106.42 Pd.pbe-n-kjpaw_psl.0.2.2.UPF</div>
<div class="">O 15.999 O.pbe-n-kjpaw_psl.0.1.UPF</div>
<div class=""><br class="">
</div>
<div class="">K_POINTS automatic</div>
<div class="">3 3 1 0 0 0</div>
<div class=""><br class="">
</div>
<div class="">CELL_PARAMETERS angstrom</div>
<div class="">5.57800000000000 0.00000000000000 0.00000000000000</div>
<div class="">2.78900000000000 4.83068970230960 0.00000000000000</div>
<div class="">0.00000000000000 0.00000000000000 18.21767171365942</div>
<div class=""><br class="">
</div>
<div class="">BEGIN_POSITIONS</div>
<div class="">FIRST_IMAGE</div>
<div class="">ATOMIC_POSITIONS angstrom</div>
</div>
<div class="">
<div class="">Pd -0.01490994696280 -0.00861835697216 2.38110417937417</div>
<div class="">Pd 1.49613843381522 -0.00868501784470 2.37969044908998</div>
<div class="">Pd 0.74057531627402 1.30007876757352 2.37968785899117</div>
<div class="">Pd 2.22039519051022 1.28200464831010 2.43670134163577</div>
<div class="">Pd 0.74441518517331 0.42984635397301 3.62786391133110</div>
<div class="">Pd 2.22112400683407 0.42455255944903 3.61110281545226</div>
<div class="">Pd 1.47818848230179 1.71125385043500 3.61102345584068</div>
<div class="">Pd 2.96366339120505 1.71104966346595 3.61273375980160</div>
<div class="">Pd 1.47860823477315 0.85375616486628 4.83651108827726</div>
<div class="">Pd 2.95553735935819 0.85419557524731 4.82714929410673</div>
<div class="">Pd 2.21743446250864 2.13242109861785 4.82705369055552</div>
<div class="">Pd 3.69436358709369 2.13286050899887 4.81769189638499</div>
<div class="">Pd 2.20930843066178 1.27556701039921 6.04146922486065</div>
<div class="">Pd 3.69478333956505 1.27536282343016 6.04317952882158</div>
<div class="">Pd 2.95184781503275 2.56206411441613 6.04310016921001</div>
<div class="">Pd 4.42855663669352 2.55677031989216 6.02633907333116</div>
<div class="">Pd 2.95257663135661 1.70461202555506 7.21750164302649</div>
<div class="">Pd 4.43239650559280 1.68653790629165 7.27451512567109</div>
<div class="">Pd 3.67683338805162 2.99530169170986 7.27451253557227</div>
<div class="">Pd 5.18788176882963 2.99523503083732 7.27309880528808</div>
<div class=""> O 0.74168416891108 0.42824462511755 1.77480220957131</div>
<div class=""> O 4.43128765295575 2.55837204874761 7.87940077509094</div>
<div class="">INTERMEDIATE_IMAGE</div>
<div class="">ATOMIC_POSITIONS angstrom</div>
<div class="">Pd 0.04023436386900 0.02288014855855 2.36464252923658</div>
<div class="">Pd 1.53271250490005 -0.00026197908883 2.39592133819472</div>
<div class="">Pd 0.76638515079264 1.32694706092622 2.39587321327115</div>
<div class="">Pd 2.24037915977502 1.29313874845863 2.42972384375755</div>
<div class="">Pd 0.75362759780251 0.43513575118311 3.62124529528041</div>
<div class="">Pd 2.23406050229889 0.43119791923338 3.61297395825268</div>
<div class="">Pd 1.49045921606111 1.71897121506454 3.61295018394033</div>
<div class="">Pd 2.96826980221421 1.71370905943549 3.61761897854504</div>
<div class="">Pd 1.48161205644027 0.85589401255010 4.83295035441641</div>
<div class="">Pd 2.95594623945377 0.85376250201812 4.82740510741815</div>
<div class="">Pd 2.21702558241306 2.13285417184704 4.82679787724411</div>
<div class="">Pd 3.69135976542656 2.13072266131506 4.82125263024584</div>
<div class="">Pd 2.20470201965262 1.27290761442968 6.03658400611720</div>
<div class="">Pd 3.68251260580573 1.26764545880063 6.04125280072194</div>
<div class="">Pd 2.93891131956794 2.55541875463179 6.04122902640959</div>
<div class="">Pd 4.41934422406432 2.55148092268205 6.03295768938183</div>
<div class="">Pd 2.93259266209181 1.69347792540653 7.22447914090469</div>
<div class="">Pd 4.40658667107419 1.65966961293894 7.25832977139111</div>
<div class="">Pd 3.64025931696677 2.98687865295400 7.25828164646754</div>
<div class="">Pd 5.13273745799784 2.96373652530661 7.28956045542567</div>
<div class=""> O 0.84791000737715 0.48920629774724 1.76363838886783</div>
<div class=""> O 4.32506181448969 2.49741037611793 7.89056459579442</div>
<div class="">INTERMEDIATE_IMAGE</div>
<div class="">ATOMIC_POSITIONS angstrom</div>
<div class="">Pd 0.02546206653436 0.01437352399892 2.38524314057437</div>
<div class="">Pd 1.50427315887314 -0.01267879881569 2.40456410718953</div>
<div class="">Pd 0.74141031132652 1.30832673443525 2.40423534189436</div>
<div class="">Pd 2.22266980374675 1.28262373923901 2.42487917196399</div>
<div class="">Pd 0.74688871233551 0.43129616521648 3.62891974577109</div>
<div class="">Pd 2.22576647249297 0.42640629648024 3.62422001969190</div>
<div class="">Pd 1.48222657336274 1.71406948188701 3.62404047991757</div>
<div class="">Pd 2.96284776820994 1.71040589790329 3.61204247034872</div>
<div class="">Pd 1.48418267010516 0.85800129438488 4.83271004673676</div>
<div class="">Pd 2.95630962520977 0.85419340128256 4.82765404743212</div>
<div class="">Pd 2.21666219665706 2.13242327258260 4.82654893723014</div>
<div class="">Pd 3.68878915176167 2.12861537948027 4.82149293792549</div>
<div class="">Pd 2.21012405365689 1.27621077596187 6.04216051431352</div>
<div class="">Pd 3.69074524850409 1.27254719197816 6.03016250474468</div>
<div class="">Pd 2.94720534937386 2.56021037738493 6.02998296497037</div>
<div class="">Pd 4.42608310953133 2.55532050864868 6.02528323889115</div>
<div class="">Pd 2.95030201812008 1.70399293462616 7.22932381269825</div>
<div class="">Pd 4.43156151054031 1.67828993942992 7.24996764276790</div>
<div class="">Pd 3.66869866299369 2.99929547268087 7.24963887747272</div>
<div class="">Pd 5.14750975533247 2.97224314986625 7.26895984408788</div>
<div class=""> O 0.96618931141895 0.55710985678959 1.72479571109891</div>
<div class=""> O 4.20678251044789 2.42950681707558 7.92940727356334</div>
</div>
<div class="">
<div class="">Pd -0.00050687656600 -0.00089720178027 2.40847340569703</div>
<div class="">Pd 1.47759887955505 -0.02357072253100 2.40467229638546</div>
<div class="">Pd 0.71881751707614 1.29048151565404 2.40444536371054</div>
<div class="">Pd 2.20540922124980 1.27265370734188 2.41369266028974</div>
<div class="">Pd 0.74111740306375 0.42783715695144 3.62837008403613</div>
<div class="">Pd 2.21739255357954 0.42397368270196 3.62882616089867</div>
<div class="">Pd 1.47630806035116 1.70753738015574 3.62840361035015</div>
<div class="">Pd 2.95575395196702 1.70618745727064 3.60257256328033</div>
<div class="">Pd 1.48395820418100 0.85706141211691 4.83441908980237</div>
<div class="">Pd 2.95560840175695 0.85485239310772 4.82753896408998</div>
<div class="">Pd 2.21736342010988 2.13176428075744 4.82666402057228</div>
<div class="">Pd 3.68901361768583 2.12955526174825 4.81978389485989</div>
<div class="">Pd 2.21721786989981 1.28042921659452 6.05163042138192</div>
<div class="">Pd 3.69666376151568 1.27907929370942 6.02579937431210</div>
<div class="">Pd 2.95557926828729 2.56264299116320 6.02537682376360</div>
<div class="">Pd 4.43185441880309 2.55877951691372 6.02583290062611</div>
<div class="">Pd 2.96756260061703 1.71396296652328 7.24051032437250</div>
<div class="">Pd 4.45415430479069 1.69613515821112 7.24975762095173</div>
<div class="">Pd 3.69537294231177 3.01018739639618 7.24953068827679</div>
<div class="">Pd 5.17347869843282 2.98751387564544 7.24572957896522</div>
<div class=""> O 1.08502746808268 0.62579486305652 1.70388077612506</div>
<div class=""> O 4.08794435378415 2.36082181080866 7.95032220853719</div>
<div class="">INTERMEDIATE_IMAGE</div>
<div class="">ATOMIC_POSITIONS angstrom</div>
<div class="">Pd -0.02292559897995 -0.01382503959689 2.42173725051719</div>
<div class="">Pd 1.44895161488471 -0.04535527300462 2.40537971650900</div>
<div class="">Pd 0.68561117203061 1.27671835155637 2.40519829813990</div>
<div class="">Pd 2.17335770514861 1.25424349043561 2.38326132451485</div>
<div class="">Pd 0.73550322830860 0.42471243433628 3.62751696323895</div>
<div class="">Pd 2.21119871384517 0.42245426273987 3.62611680620115</div>
<div class="">Pd 1.47156617268427 1.70322017807330 3.62593725644819</div>
<div class="">Pd 2.94966539040879 1.70269004865517 3.59624280792181</div>
<div class="">Pd 1.48273051218476 0.85673133808466 4.82949766961002</div>
<div class="">Pd 2.95472362542175 0.85658326043619 4.82737187715954</div>
<div class="">Pd 2.21824819644508 2.13003341342898 4.82683110750271</div>
<div class="">Pd 3.69024130968206 2.12988533578049 4.82470531505224</div>
<div class="">Pd 2.22330643145804 1.28392662521000 6.05796017674044</div>
<div class="">Pd 3.70140564918256 1.28339649579186 6.02826572821406</div>
<div class="">Pd 2.96177310802166 2.56416241112529 6.02808617846113</div>
<div class="">Pd 4.43746859355823 2.56190423952888 6.02668602142328</div>
<div class="">Pd 2.99961411671822 1.73237318342955 7.27094166014739</div>
<div class="">Pd 4.48736064983622 1.70989832230880 7.24900468652237</div>
<div class="">Pd 3.72402020698212 3.03197194686979 7.24882326815325</div>
<div class="">Pd 5.19589742084678 3.00044171346206 7.23246573414506</div>
<div class=""> O 1.23065540266270 0.70992813933571 1.72985837151787</div>
<div class=""> O 3.94231641920413 2.27668853452946 7.92434461314438</div>
<div class="">INTERMEDIATE_IMAGE</div>
<div class="">ATOMIC_POSITIONS angstrom</div>
<div class="">Pd -0.04708572926312 -0.02768014028907 2.43210746998474</div>
<div class="">Pd 1.42504610870905 -0.06031797315813 2.40211645877545</div>
<div class="">Pd 0.66063493983647 1.26361001970355 2.40197490632270</div>
<div class="">Pd 2.16379533818910 1.24878034367971 2.37716519987558</div>
<div class="">Pd 0.72620755379283 0.41923049418829 3.63014685505194</div>
<div class="">Pd 2.20328083642238 0.41808462516606 3.62992051909970</div>
<div class="">Pd 1.46391876891542 1.69852717321030 3.62984167234477</div>
<div class="">Pd 2.94200441257508 1.69830883456801 3.59739558990992</div>
<div class="">Pd 1.48388875132037 0.85702482966625 4.82654770134495</div>
<div class="">Pd 2.95412729976020 0.85696405624197 4.82714322094116</div>
<div class="">Pd 2.21884452210663 2.12965261762319 4.82705976372109</div>
<div class="">Pd 3.68908307054646 2.12959184419890 4.82765528331731</div>
<div class="">Pd 2.23096740929175 1.28830783929715 6.05680739475232</div>
<div class="">Pd 3.70905305295142 1.28808950065486 6.02436131231749</div>
<div class="">Pd 2.96969098544445 2.56853204869911 6.02428246556257</div>
<div class="">Pd 4.44676426807400 2.56738617967688 6.02405612961031</div>
<div class="">Pd 3.00917648367773 1.73783633018545 7.27703778478666</div>
<div class="">Pd 4.51233688203037 1.72300665416161 7.25222807833956</div>
<div class="">Pd 3.74792571315778 3.04693464702331 7.25208652588680</div>
<div class="">Pd 5.22005755112995 3.01429681415424 7.22209551467752</div>
<div class=""> O 1.37458930167646 0.79314870586476 1.78357309465173</div>
<div class=""> O 3.79838252019037 2.19346796800041 7.87062989001052</div>
<div class="">LAST_IMAGE</div>
<div class="">ATOMIC_POSITIONS angstrom</div>
</div>
<div class="">
<div class="">Pd -0.00330510761759 -0.00126294851365 2.44006418317495</div>
<div class="">Pd 1.47432747396174 -0.02526652696133 2.38681480875857</div>
<div class="">Pd 0.71917195715365 1.28851993336488 2.38818124169618</div>
<div class="">Pd 2.23558221293615 1.28943518715903 2.38343842319349</div>
<div class="">Pd 0.73690934164695 0.42592671499404 3.62742729476899</div>
<div class="">Pd 2.21282401863750 0.42746968541657 3.63097519826187</div>
<div class="">Pd 1.47564636723945 1.70413298880555 3.63079725336742</div>
<div class="">Pd 2.95323117119125 1.70601366841878 3.57807641022279</div>
<div class="">Pd 1.47967414176301 0.85413529581195 4.83110144304972</div>
<div class="">Pd 2.95360354792685 0.85735144254421 4.82753643335944</div>
<div class="">Pd 2.21936827393998 2.12926523132095 4.82666655130282</div>
<div class="">Pd 3.69329768010382 2.13248137805321 4.82310154161253</div>
<div class="">Pd 2.21974065067558 1.28060300544639 6.07612657443946</div>
<div class="">Pd 3.69732545462739 1.28248368505961 6.02340573129483</div>
<div class="">Pd 2.96014780322933 2.55914698844859 6.02322778640040</div>
<div class="">Pd 4.43606248021987 2.56068995887112 6.02677568989325</div>
<div class="">Pd 2.93738960893068 1.69718148670613 7.27076456146874</div>
<div class="">Pd 4.45379986471318 1.69809674050028 7.26602174296609</div>
<div class="">Pd 3.69864434790507 3.01188320082649 7.26738817590368</div>
<div class="">Pd 5.17627692948442 2.98787962237882 7.21413880148731</div>
<div class=""> O 1.47627247303936 0.85143436484018 1.78962553611488</div>
<div class=""> O 3.69669934882747 2.13518230902499 7.86457744854738</div>
<div class="">END_POSITIONS</div>
<div class="">END_ENGINE_INPUT</div>
<div class="">END</div>
<div class="">EOF</div>
</div>
<div class=""><br class="">
</div>
<br class="">
<div class="">
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<div style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;">
Met vriendelijke groeten,</div>
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Mit freundlichen Grüßen,</div>
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With kind regards,</div>
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Willem Offermans</div>
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Researcher Electrocatalysis SCT</div>
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VITO NV | Boeretang 200 | 2400 Mol</div>
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Phone:+32(0)14335263 Mobile:+32(0)492182073 </div>
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<a href="mailto:Willem.Offermans@Vito.be" class="">Willem.Offermans@Vito.be</a></div>
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<font color="#999999" size="-2" face="Arial, Helvetica, sans-serif">Indien u VITO Mol bezoekt, hou aub er dan rekening mee dat de hoofdingang voortaan enkel bereikbaar is vanuit de richting Dessel-Retie, niet vanuit richting Mol, zie
<a href="http://www.vito.be/route">vito.be/route.</a><br>
If you plan to visit VITO at Mol, then please note that the main entrance can only be reached coming from Dessel-Retie and no longer coming from Mol, see
<a href="http://www.vito.be/en/contact/locations">vito.be/en/contact/locations.</a><br>
</font><font color="#999999" size="-2" face="Arial, Helvetica, sans-serif">VITO Disclaimer:
<a href="http://www.vito.be/e-maildisclaimer"><font color="#999999">http://www.vito.be/e-maildisclaimer</font></a></font>
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