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