hi everyone, thesedays, i'm trying to search TS using CI-NEB. The system only contains 40 atoms. The forces on Four images have all been dropped under 1eV by IBRION=3 POTIM=0.1, then IOPT=1 was used to accelerate the convergence, but no convergence after two days and sometimes the forces are larger and larger. The computer resource is parallel 4 nodes and 16 core/node. So, is there any suggestion? Many thanks!
Here is my INCAR: (the KPOINTS is 3x3x1 by MP)
SYSTEM = name
ISTART = 0
ICHARG = 2
ENCUT = 400 eV
NELM = 100
NELMIN = 2
EDIFF = 1.0E-4
ALGO = V
NSW = 200
IBRION = 3
POTIM = 0.0
EDIFFG = -0.05
ISIF = 2
ISMEAR = 2
SIGMA = 0.2
ICHAIN = 0
IMAGES = 4
SPRING = -5
LCLIMB = .TRUE.
LTANGENTOLD = .FALSE.
LDNEB = .FALSE.
IOPT = 1
GGA = 91
VOSKOWN = 1
PREC = Normal
LREAL = AUTO
ISPIN = 2
the efficiency of CI-NEB
Moderator: moderators
Re: the efficiency of CI-NEB
If you upload the calculation to the forum, we'll take a look.
Re: the efficiency of CI-NEB
Ok, thanks!
The nebef.pl results are:
0 0.02200500 -231.34031500 0.00000000
1 0.65775800 -231.28013100 0.06018400
2 9.76607300 -230.20138600 1.13892900
3 4.78346600 -229.38276500 1.95755000
4 0.71377000 -230.49853400 0.84178100
5 0.02632100 -230.79282100 0.54749400
Look! The forces of image 2 and 3 are so large.
The nebbarrire.pl results are:
0 0.000000 0.000000 -0.026614 0
1 1.145568 0.060184 -0.108826 1
2 1.884621 1.138929 10.679087 2
3 3.078424 1.957550 1.193462 3
4 4.766317 0.841781 0.053340 4
5 6.229016 0.547494 0.006519 5
Note that all the forces are below 1eV/ang using IBRION=3 POTIM=0.1. They are:
0 0.02200500 -231.34031500 0.00000000
1 0.07801300 -231.33222900 0.00808600
2 0.19319600 -231.04337000 0.29694500
3 0.41871100 -230.18640800 1.15390700
4 0.17141200 -230.54993300 0.79038200
5 0.02632100 -230.79282100 0.54749400
Is the data enough? Many thanks!
The nebef.pl results are:
0 0.02200500 -231.34031500 0.00000000
1 0.65775800 -231.28013100 0.06018400
2 9.76607300 -230.20138600 1.13892900
3 4.78346600 -229.38276500 1.95755000
4 0.71377000 -230.49853400 0.84178100
5 0.02632100 -230.79282100 0.54749400
Look! The forces of image 2 and 3 are so large.
The nebbarrire.pl results are:
0 0.000000 0.000000 -0.026614 0
1 1.145568 0.060184 -0.108826 1
2 1.884621 1.138929 10.679087 2
3 3.078424 1.957550 1.193462 3
4 4.766317 0.841781 0.053340 4
5 6.229016 0.547494 0.006519 5
Note that all the forces are below 1eV/ang using IBRION=3 POTIM=0.1. They are:
0 0.02200500 -231.34031500 0.00000000
1 0.07801300 -231.33222900 0.00808600
2 0.19319600 -231.04337000 0.29694500
3 0.41871100 -230.18640800 1.15390700
4 0.17141200 -230.54993300 0.79038200
5 0.02632100 -230.79282100 0.54749400
Is the data enough? Many thanks!
Re: the efficiency of CI-NEB
Something is not right. We'll need to see the run, or at least a movie of the geometries along the band.
With energies that large, I expect that there is some straight-forward explanation.
With energies that large, I expect that there is some straight-forward explanation.
Re: the efficiency of CI-NEB
hi thanks!
Here is the newest nebef.pl result: (IOPT=1)
0 0.02200500 -231.34031500 0.00000000
1 0.83618500 -231.30950400 0.03081100
2 0.72013500 -231.17140100 0.16891400
3 1.13117100 -230.41555000 0.92476500
4 0.59710400 -230.51618900 0.82412600
5 0.02632100 -230.79282100 0.54749400
The forces are smaller than before, but it take a long time and still no hope for convergence.
The following is the result of nebmovie.pl 2 (CONTCAR):
H C O Pd
8.3817596436
1 0 0
-0.500000115318336 0.866025337205356 0
-3.47341461953965e-07 -6.01613152182224e-07 2.60609709141185
6 2 2 36
Selective dynamics
Direct
0.518561010913458 0.67329375802328 0.478890100743014 T T T
0.548317799442493 0.327805771161263 0.461505922047215 T T T
0.411950597312569 0.347841415872516 0.521161853003711 T T T
0.243645136338453 0.221370545346365 0.42963797543445 T T T
0.680346144138419 0.634058401769623 0.520668376909633 T T T
0.803076329528928 0.794775671588968 0.427238618205086 T T T
0.470550399112478 0.396271507504759 0.475112625757574 T T T
0.599032835310953 0.60203852366466 0.478114839920684 T T T
0.323547967068359 0.35497551630481 0.432409190725164 T T T
0.722875218264411 0.661005194798789 0.426445808233401 T T T
0 0 0 F F F
3.66096042370145e-14 0.333333313463335 0 F F F
7.31636973227978e-14 0.666666686531314 0 F F F
0.333333313463316 0 0 F F F
0.333333313463354 0.333333313463335 0 F F F
0.33333331346339 0.666666686531314 0 F F F
0.666666686531277 0 0 F F F
0.666666686531315 0.333333313463335 0 F F F
0.666666686531351 0.666666686531314 0 F F F
0.00167126810232603 0.00145215560484667 0.313320511916289 T T T
0.000148373278114511 0.333702322824647 0.312418787923471 T T T
0.00241649754252832 0.668020905109536 0.312206898127323 T T T
0.334101381245124 0.000337128525706784 0.313006985518898 T T T
0.334807561324203 0.334979368859396 0.314950253336713 T T T
0.333331957855219 0.668643197845516 0.312297800668909 T T T
0.668031534911447 0.00138665753192587 0.313016112170034 T T T
0.668175115476248 0.332488147035552 0.311950737965775 T T T
0.667813176121765 0.667223573662292 0.3149512487786 T T T
0.223793957186301 0.112985760670127 0.208897184263853 T T T
0.223083040208091 0.444499317314524 0.208439262121294 T T T
0.223238532053821 0.778664792480783 0.207561214183434 T T T
0.556297671771607 0.111151627594851 0.207961373901112 T T T
0.556043054146771 0.445322715237676 0.208984798098596 T T T
0.557123003303471 0.777595925029838 0.208971405492952 T T T
0.889435679635001 0.111338009720661 0.208274494416101 T T T
0.88993019725786 0.445120251244038 0.20774317199936 T T T
0.88921099466038 0.778406085949098 0.208451200519021 T T T
0.111111097037377 0.222222194074561 0.104434199631217 F F F
0.111111097037414 0.555555582043703 0.104434199631217 F F F
0.11111109703745 0.888888895507036 0.104434199631217 F F F
0.444444388148951 0.222222194074561 0.104434199631217 F F F
0.444444388148988 0.555555582043703 0.104434199631217 F F F
0.444444388149025 0.888888895507036 0.104434199631217 F F F
0.777777791019235 0.222222194074561 0.104434199631217 F F F
0.777777791019272 0.555555582043703 0.104434199631217 F F F
0.777777791019308 0.888888895507036 0.104434199631217 F F F
H C O Pd
8.3817596436
1 0 0
-0.500000161446272 0.86602531057337 0
-4.86589163871753e-07 -8.42792083683771e-07 2.60609709141177
6 2 2 36
Selective dynamics
Direct
0.508368041108324 0.668927166745173 0.476203534605342 T T T
0.533064971011347 0.328041182366375 0.446054840235336 T T T
0.403905938232069 0.332002334398694 0.511055235918553 T T T
0.243934357683301 0.22175467585681 0.419697821241381 T T T
0.66503269861818 0.618735872522571 0.516480068167745 T T T
0.793184431704679 0.80110716135104 0.426327778501794 T T T
0.459727960629782 0.393225655622237 0.466143138295991 T T T
0.587791544725245 0.597132392130284 0.473651489654342 T T T
0.305916173164911 0.353090962019242 0.426703098214602 T T T
0.71794646756385 0.668039308601697 0.423481371492253 T T T
0 0 0 F F F
3.12555537007597e-13 0.333333313463471 0 F F F
6.24889029410269e-13 0.666666686531586 0 F F F
0.333333313463312 0 0 F F F
0.333333313463626 0.333333313463471 0 F F F
0.333333313463938 0.666666686531586 0 F F F
0.66666668653127 0 0 F F F
0.666666686531582 0.33333331346347 0 F F F
0.666666686531895 0.666666686531586 0 F F F
0.00593383028381333 0.00523575066373128 0.312969006371181 T T T
1.00114249123667 0.335593342835459 0.311317435214731 T T T
0.00482115180608866 0.670305345710907 0.312240559908746 T T T
0.336982143714508 1.00389056428373 0.312998573545654 T T T
0.337806466322951 0.340698902216396 0.311904583748181 T T T
0.335172717366376 0.671217566823055 0.311770730809534 T T T
0.670278677089938 0.00341043997142099 0.313189328729661 T T T
0.669669367413968 0.334360246100732 0.311665124073778 T T T
0.670682111504224 0.6703046042382 0.31400359613422 T T T
0.224608949790075 0.113732063467778 0.208178589205645 T T T
0.223386717915906 0.44604146368173 0.207332472161112 T T T
0.223572272874444 0.779733877882513 0.207716152600008 T T T
0.557272015764033 0.111970574397536 0.207953068800308 T T T
0.55695807524866 0.446258962611792 0.208418640843586 T T T
0.557956998009178 0.778767790412836 0.208856281396917 T T T
0.890107444212393 0.112095544978705 0.207997336482825 T T T
0.890745990760326 0.44676478671482 0.207607833957713 T T T
0.89025537425735 0.779516371058689 0.208306137813239 T T T
0.111111097037539 0.22222219407432 0.104434199631215 F F F
0.111111097037851 0.555555582043596 0.104434199631216 F F F
0.111111097038163 0.888888895507066 0.104434199631217 F F F
0.444444388149109 0.22222219407432 0.104434199631217 F F F
0.444444388149422 0.555555582043596 0.104434199631216 F F F
0.444444388149734 0.888888895507066 0.104434199631217 F F F
0.777777791019388 0.222222194074319 0.104434199631216 F F F
0.777777791019701 0.555555582043596 0.104434199631217 F F F
0.777777791020014 0.888888895507066 0.104434199631216 F F F
H C O Pd
8.3817596436
1 0 0
-0.500000207572696 0.866025283942253 0
-6.23762751202168e-07 -1.08178614920956e-06 2.60609709141165
6 2 2 36
Selective dynamics
Direct
0.497298811760585 0.658132343140265 0.472600733063966 T T T
0.524229041784816 0.316942168627042 0.439597331606623 T T T
0.381412761803331 0.317775541354275 0.501697315630714 T T T
0.230917469219428 0.210940437828017 0.39970807286918 T T T
0.646736815711166 0.597447765944186 0.512030987993341 T T T
0.793048520729266 0.796204378446545 0.428470967801491 T T T
0.446105969651306 0.378548777709645 0.457412883865798 T T T
0.575380556766602 0.585256619237455 0.468625464991565 T T T
0.29775659388374 0.342365415388925 0.416271264354985 T T T
0.712998580215315 0.663798648761405 0.421619190620714 T T T
0 0 0 F F F
-7.95197241387768e-14 0.333333313463273 0 F F F
-1.59094959428785e-13 0.666666686531191 0 F F F
0.33333331346331 0 0 F F F
0.33333331346323 0.333333313463273 0 F F F
0.333333313463151 0.666666686531191 0 F F F
0.666666686531266 0 0 F F F
0.666666686531187 0.333333313463273 0 F F F
0.666666686531107 0.666666686531191 0 F F F
0.0168029756992622 0.0147061336820051 0.317094280610768 T T T
0.00618548795267435 0.342350240709133 0.311588383038575 T T T
0.0101233573607414 0.676796759485029 0.312367229018332 T T T
0.342594009067741 0.00891559928036589 0.313944910317953 T T T
0.347923717935051 0.350570311846929 0.312091792702459 T T T
0.340133650596479 0.678250302946293 0.311860916288178 T T T
0.677084517766672 0.00895275857223669 0.31344454370899 T T T
0.676310091383009 0.338982645749969 0.311694764330434 T T T
0.679901860142844 0.680207062575274 0.314440025892988 T T T
0.225559142539015 0.114982678073068 0.209346735530241 T T T
0.225530505443236 0.448653551613894 0.207677249436751 T T T
0.226107665476648 0.781906707499766 0.20771990176207 T T T
0.559418441875115 0.113959335615035 0.20809117008079 T T T
0.560042578499989 0.448848000729314 0.208217618301149 T T T
0.559989866064787 0.780882117305319 0.208886587944612 T T T
0.893223986855144 0.113778470790867 0.209022860017353 T T T
0.892514122149671 0.448839847016648 0.207544164800008 T T T
0.892730021695491 0.783281626934533 0.209154847265025 T T T
0.111111097036946 0.222222194074311 0.104434199631218 F F F
0.111111097036866 0.55555558204339 0.104434199631217 F F F
0.111111097036787 0.888888895506663 0.104434199631217 F F F
0.444444388148515 0.222222194074311 0.104434199631217 F F F
0.444444388148435 0.55555558204339 0.104434199631217 F F F
0.444444388148356 0.888888895506663 0.104434199631217 F F F
0.777777791018793 0.222222194074311 0.104434199631217 F F F
0.777777791018714 0.55555558204339 0.104434199631218 F F F
0.777777791018633 0.888888895506663 0.104434199631217 F F F
H C O Pd
8.3817596436
1 0 0
-0.50000025370063 0.866025257310262 0
-7.62964968516407e-07 -1.32206176909561e-06 2.6060970914115
6 2 2 36
Selective dynamics
Direct
0.492610912552363 0.652455822350004 0.469100956382586 T T T
0.525370168884129 0.309541510012278 0.440958103454025 T T T
0.368449426177774 0.310794998102216 0.496468501528144 T T T
0.210207448039639 0.171080889510023 0.380778804175771 T T T
0.632135451587694 0.583309201787134 0.511017525498979 T T T
0.781606141043386 0.792423967213753 0.427781230078683 T T T
0.438709420838324 0.368446939381127 0.452704184224936 T T T
0.56444605524994 0.573184397765367 0.467061088155617 T T T
0.2963292135189 0.328329492977263 0.407931418041916 T T T
0.71388107224804 0.659899395790801 0.420885218339107 T T T
0 0 0 F F F
2.03420613686944e-13 0.333333313463416 0 F F F
4.0778491694482e-13 0.666666686531476 0 F F F
0.333333313463311 0 0 F F F
0.333333313463515 0.333333313463416 0 F F F
0.333333313463718 0.666666686531476 0 F F F
0.666666686531266 0 0 F F F
0.66666668653147 0.333333313463416 0 F F F
0.666666686531674 0.666666686531476 0 F F F
0.0239315255414851 0.024741763037224 0.320635207747871 T T T
0.0116328050344122 0.351085620415044 0.312378453816073 T T T
0.0158510941380277 0.686299896057282 0.313035645627369 T T T
0.349385634317291 0.0166559847162947 0.3158021803249 T T T
0.357303550099424 0.362935091021546 0.312633274079805 T T T
0.345829634736899 0.68734890757647 0.312526023358904 T T T
0.682899509250533 0.0165793766582845 0.314681151596069 T T T
0.682663185736912 0.347631805801256 0.31181989750022 T T T
0.686335481883044 0.688003765404209 0.315323966031656 T T T
0.22694049968506 0.11629992187273 0.210522564967811 T T T
0.227475972423465 0.451166678190262 0.208102689576918 T T T
0.228232305032867 0.785503155002467 0.208273355275286 T T T
0.560597905430002 0.115777965691051 0.208916400194205 T T T
0.561247301894218 0.451586894611172 0.208546032240832 T T T
0.562742831823086 0.784035398715255 0.209350831198515 T T T
0.895566675377618 0.116449746031799 0.210087196417548 T T T
0.894791299070242 0.451362427619017 0.207491788930879 T T T
0.895709873509167 0.78682336321643 0.209961730722239 T T T
0.111111097037245 0.222222194074201 0.104434199631217 F F F
0.111111097037449 0.555555582043422 0.104434199631217 F F F
0.111111097037653 0.888888895506839 0.104434199631217 F F F
0.444444388148814 0.222222194074201 0.104434199631217 F F F
0.444444388149018 0.555555582043422 0.104434199631217 F F F
0.444444388149221 0.888888895506838 0.104434199631217 F F F
0.777777791019092 0.222222194074198 0.104434199631217 F F F
0.777777791019296 0.555555582043422 0.104434199631217 F F F
0.7777777910195 0.888888895506838 0.104434199631217 F F F
H C O Pd
8.3817596436
1 0 0
-0.500000299827051 0.866025230679141 0
-9.02417352886153e-07 -1.56303332968353e-06 2.60609709141132
6 2 2 36
Selective dynamics
Direct
0.515860491805255 0.672090770935186 0.474379683986727 T T T
0.535095858302745 0.328290252316066 0.441254718911306 T T T
0.386802139412891 0.329518408582819 0.499040776216141 T T T
0.144930092751314 0.161569323713014 0.359724953945887 T T T
0.664761079119997 0.607959020028197 0.513606156564284 T T T
0.802574413348718 0.811102540219822 0.427392287952511 T T T
0.458316007696702 0.397574951494598 0.455802984995569 T T T
0.592432764016072 0.597832384013059 0.470413933506863 T T T
0.323549407410491 0.377523253774353 0.4134256056635 T T T
0.729729738011576 0.679359557290658 0.422162374177605 T T T
0 0 0 F F F
-1.80661041682129e-13 0.333333313463223 0 F F F
-3.61377594515488e-13 0.666666686531093 0 F F F
0.333333313463314 0 0 F F F
0.333333313463132 0.333333313463223 0 F F F
0.333333313462951 0.666666686531092 0 F F F
0.66666668653127 0 0 F F F
0.666666686531089 0.333333313463223 0 F F F
0.666666686530908 0.666666686531093 0 F F F
0.00301749009359329 -0.00153351409410345 0.313665433152741 T T T
0.00466948340165901 0.335861594751619 0.313437497496576 T T T
0.00712132553609396 0.668964487915561 0.312136144492876 T T T
0.34001154623639 1.0020846158337 0.313664896711232 T T T
0.345372778941266 0.342245986636019 0.32181962800572 T T T
0.337922515258893 0.672725014578622 0.312797747662709 T T T
0.67198388507178 1.00398841601405 0.313137062108822 T T T
0.67521967299728 0.334717504661866 0.312647731477696 T T T
0.673269258776347 0.669958317906822 0.316538516016915 T T T
0.226997620228492 0.116276142547695 0.210536238505882 T T T
0.224951214981227 0.445735708889146 0.209482872638692 T T T
0.225457309359153 0.780699665149989 0.207762376538175 T T T
0.558533657264331 0.112877268948091 0.208002608967316 T T T
0.557204662782885 0.446757202890504 0.211010488925317 T T T
0.5592842768488 0.778947309811141 0.209179624739881 T T T
0.891777019790712 0.113215379711463 0.208532866653082 T T T
0.892075292385249 0.4464298623646 0.207850193196826 T T T
0.89056965209468 0.779313252441643 0.208401944548172 T T T
0.111111097037044 0.222222194074333 0.104434199631217 F F F
0.111111097036863 0.555555582043363 0.104434199631217 F F F
0.111111097036683 0.888888895506582 0.104434199631217 F F F
0.444444388148615 0.222222194074333 0.104434199631217 F F F
0.444444388148434 0.555555582043364 0.104434199631217 F F F
0.444444388148254 0.888888895506586 0.104434199631217 F F F
0.777777791018895 0.222222194074329 0.104434199631217 F F F
0.777777791018714 0.555555582043357 0.104434199631217 F F F
0.777777791018533 0.88888889550658 0.104434199631217 F F F
H C O Pd
8.3817596436
1 0 0
-0.500000345954982 0.866025204047145 0
-1.04202438618103e-06 -1.8035847474706e-06 2.60609709141111
6 2 2 36
Selective dynamics
Direct
0.517477095126462 0.673638105390683 0.471298009157194 T T T
0.56510090827827 0.345907002687273 0.437741309404386 T T T
0.413456797599702 0.333249807357894 0.496959000825896 T T T
0.071946300567305 0.199508503079671 0.349470287561426 T T T
0.67526888847216 0.62288260459764 0.511220812797561 T T T
0.804538607595012 0.826616704461207 0.424245089292538 T T T
0.47852221131265 0.40392339229541 0.453326702117933 T T T
0.60189211368447 0.607066810129634 0.467721402645124 T T T
0.335212290287018 0.368665009736621 0.412755995988857 T T T
0.737980902192935 0.692671477792581 0.419633299112331 T T T
0 0 0 F F F
1.10356168647741e-13 0.333333313463372 0 F F F
2.20934381900406e-13 0.666666686531388 0 F F F
0.333333313463316 0 0 F F F
0.333333313463426 0.333333313463372 0 F F F
0.333333313463538 0.66666668653139 0 F F F
0.666666686531608 0.999999999994759 0 F F F
0.666666686531387 0.333333313463372 0 F F F
0.666666686531498 0.666666686531388 0 F F F
0.996178099881804 0.992511400017575 0.312187910079965 T T T
0.994505799837152 0.333012908696551 0.313164502382287 T T T
0.000254299987903883 0.664429485795562 0.31147089600564 T T T
0.33273619413357 0.995260000224832 0.312850296497354 T T T
0.335938900708761 0.330948293208539 0.321390509605417 T T T
0.331746101379101 0.666370213029442 0.312577694654473 T T T
0.663473486898352 0.997022300023251 0.312599509954461 T T T
0.66545170545357 0.328914612531102 0.312241494655618 T T T
0.665883421895799 0.66249227523574 0.315424412488946 T T T
0.224296793341321 0.113802000880428 0.210030704736715 T T T
0.222576200961869 0.442976593969713 0.209639400243765 T T T
0.222732096910379 0.777294576164761 0.207387894392019 T T T
0.555485904214649 0.110161997378069 0.207627996802336 T T T
0.55455207824508 0.444435894487744 0.210249394178396 T T T
0.556092083452238 0.776196002956917 0.208848699927336 T T T
0.888522207733054 0.110540300607877 0.20799550414086 T T T
0.888467729087836 0.443670809267398 0.207213401794439 T T T
0.88802188634503 0.776291787621065 0.207527592778212 T T T
0.111111097037693 0.222222194074809 0.104434199631217 F F F
0.111111097037803 0.555555582043987 0.104434199631217 F F F
0.111111097037913 0.888888895507359 0.104434199631217 F F F
0.444444388149267 0.222222194074809 0.104434199631217 F F F
0.444444388149378 0.555555582043987 0.104434199631217 F F F
0.444444388149488 0.888888895507359 0.104434199631217 F F F
0.77777779101955 0.222222194074809 0.104434199631217 F F F
0.777777791019661 0.555555582043987 0.104434199631217 F F F
0.777777791019771 0.888888895507358 0.104434199631217 F F F
Pls take a look! Thanks so much!
Here is the newest nebef.pl result: (IOPT=1)
0 0.02200500 -231.34031500 0.00000000
1 0.83618500 -231.30950400 0.03081100
2 0.72013500 -231.17140100 0.16891400
3 1.13117100 -230.41555000 0.92476500
4 0.59710400 -230.51618900 0.82412600
5 0.02632100 -230.79282100 0.54749400
The forces are smaller than before, but it take a long time and still no hope for convergence.
The following is the result of nebmovie.pl 2 (CONTCAR):
H C O Pd
8.3817596436
1 0 0
-0.500000115318336 0.866025337205356 0
-3.47341461953965e-07 -6.01613152182224e-07 2.60609709141185
6 2 2 36
Selective dynamics
Direct
0.518561010913458 0.67329375802328 0.478890100743014 T T T
0.548317799442493 0.327805771161263 0.461505922047215 T T T
0.411950597312569 0.347841415872516 0.521161853003711 T T T
0.243645136338453 0.221370545346365 0.42963797543445 T T T
0.680346144138419 0.634058401769623 0.520668376909633 T T T
0.803076329528928 0.794775671588968 0.427238618205086 T T T
0.470550399112478 0.396271507504759 0.475112625757574 T T T
0.599032835310953 0.60203852366466 0.478114839920684 T T T
0.323547967068359 0.35497551630481 0.432409190725164 T T T
0.722875218264411 0.661005194798789 0.426445808233401 T T T
0 0 0 F F F
3.66096042370145e-14 0.333333313463335 0 F F F
7.31636973227978e-14 0.666666686531314 0 F F F
0.333333313463316 0 0 F F F
0.333333313463354 0.333333313463335 0 F F F
0.33333331346339 0.666666686531314 0 F F F
0.666666686531277 0 0 F F F
0.666666686531315 0.333333313463335 0 F F F
0.666666686531351 0.666666686531314 0 F F F
0.00167126810232603 0.00145215560484667 0.313320511916289 T T T
0.000148373278114511 0.333702322824647 0.312418787923471 T T T
0.00241649754252832 0.668020905109536 0.312206898127323 T T T
0.334101381245124 0.000337128525706784 0.313006985518898 T T T
0.334807561324203 0.334979368859396 0.314950253336713 T T T
0.333331957855219 0.668643197845516 0.312297800668909 T T T
0.668031534911447 0.00138665753192587 0.313016112170034 T T T
0.668175115476248 0.332488147035552 0.311950737965775 T T T
0.667813176121765 0.667223573662292 0.3149512487786 T T T
0.223793957186301 0.112985760670127 0.208897184263853 T T T
0.223083040208091 0.444499317314524 0.208439262121294 T T T
0.223238532053821 0.778664792480783 0.207561214183434 T T T
0.556297671771607 0.111151627594851 0.207961373901112 T T T
0.556043054146771 0.445322715237676 0.208984798098596 T T T
0.557123003303471 0.777595925029838 0.208971405492952 T T T
0.889435679635001 0.111338009720661 0.208274494416101 T T T
0.88993019725786 0.445120251244038 0.20774317199936 T T T
0.88921099466038 0.778406085949098 0.208451200519021 T T T
0.111111097037377 0.222222194074561 0.104434199631217 F F F
0.111111097037414 0.555555582043703 0.104434199631217 F F F
0.11111109703745 0.888888895507036 0.104434199631217 F F F
0.444444388148951 0.222222194074561 0.104434199631217 F F F
0.444444388148988 0.555555582043703 0.104434199631217 F F F
0.444444388149025 0.888888895507036 0.104434199631217 F F F
0.777777791019235 0.222222194074561 0.104434199631217 F F F
0.777777791019272 0.555555582043703 0.104434199631217 F F F
0.777777791019308 0.888888895507036 0.104434199631217 F F F
H C O Pd
8.3817596436
1 0 0
-0.500000161446272 0.86602531057337 0
-4.86589163871753e-07 -8.42792083683771e-07 2.60609709141177
6 2 2 36
Selective dynamics
Direct
0.508368041108324 0.668927166745173 0.476203534605342 T T T
0.533064971011347 0.328041182366375 0.446054840235336 T T T
0.403905938232069 0.332002334398694 0.511055235918553 T T T
0.243934357683301 0.22175467585681 0.419697821241381 T T T
0.66503269861818 0.618735872522571 0.516480068167745 T T T
0.793184431704679 0.80110716135104 0.426327778501794 T T T
0.459727960629782 0.393225655622237 0.466143138295991 T T T
0.587791544725245 0.597132392130284 0.473651489654342 T T T
0.305916173164911 0.353090962019242 0.426703098214602 T T T
0.71794646756385 0.668039308601697 0.423481371492253 T T T
0 0 0 F F F
3.12555537007597e-13 0.333333313463471 0 F F F
6.24889029410269e-13 0.666666686531586 0 F F F
0.333333313463312 0 0 F F F
0.333333313463626 0.333333313463471 0 F F F
0.333333313463938 0.666666686531586 0 F F F
0.66666668653127 0 0 F F F
0.666666686531582 0.33333331346347 0 F F F
0.666666686531895 0.666666686531586 0 F F F
0.00593383028381333 0.00523575066373128 0.312969006371181 T T T
1.00114249123667 0.335593342835459 0.311317435214731 T T T
0.00482115180608866 0.670305345710907 0.312240559908746 T T T
0.336982143714508 1.00389056428373 0.312998573545654 T T T
0.337806466322951 0.340698902216396 0.311904583748181 T T T
0.335172717366376 0.671217566823055 0.311770730809534 T T T
0.670278677089938 0.00341043997142099 0.313189328729661 T T T
0.669669367413968 0.334360246100732 0.311665124073778 T T T
0.670682111504224 0.6703046042382 0.31400359613422 T T T
0.224608949790075 0.113732063467778 0.208178589205645 T T T
0.223386717915906 0.44604146368173 0.207332472161112 T T T
0.223572272874444 0.779733877882513 0.207716152600008 T T T
0.557272015764033 0.111970574397536 0.207953068800308 T T T
0.55695807524866 0.446258962611792 0.208418640843586 T T T
0.557956998009178 0.778767790412836 0.208856281396917 T T T
0.890107444212393 0.112095544978705 0.207997336482825 T T T
0.890745990760326 0.44676478671482 0.207607833957713 T T T
0.89025537425735 0.779516371058689 0.208306137813239 T T T
0.111111097037539 0.22222219407432 0.104434199631215 F F F
0.111111097037851 0.555555582043596 0.104434199631216 F F F
0.111111097038163 0.888888895507066 0.104434199631217 F F F
0.444444388149109 0.22222219407432 0.104434199631217 F F F
0.444444388149422 0.555555582043596 0.104434199631216 F F F
0.444444388149734 0.888888895507066 0.104434199631217 F F F
0.777777791019388 0.222222194074319 0.104434199631216 F F F
0.777777791019701 0.555555582043596 0.104434199631217 F F F
0.777777791020014 0.888888895507066 0.104434199631216 F F F
H C O Pd
8.3817596436
1 0 0
-0.500000207572696 0.866025283942253 0
-6.23762751202168e-07 -1.08178614920956e-06 2.60609709141165
6 2 2 36
Selective dynamics
Direct
0.497298811760585 0.658132343140265 0.472600733063966 T T T
0.524229041784816 0.316942168627042 0.439597331606623 T T T
0.381412761803331 0.317775541354275 0.501697315630714 T T T
0.230917469219428 0.210940437828017 0.39970807286918 T T T
0.646736815711166 0.597447765944186 0.512030987993341 T T T
0.793048520729266 0.796204378446545 0.428470967801491 T T T
0.446105969651306 0.378548777709645 0.457412883865798 T T T
0.575380556766602 0.585256619237455 0.468625464991565 T T T
0.29775659388374 0.342365415388925 0.416271264354985 T T T
0.712998580215315 0.663798648761405 0.421619190620714 T T T
0 0 0 F F F
-7.95197241387768e-14 0.333333313463273 0 F F F
-1.59094959428785e-13 0.666666686531191 0 F F F
0.33333331346331 0 0 F F F
0.33333331346323 0.333333313463273 0 F F F
0.333333313463151 0.666666686531191 0 F F F
0.666666686531266 0 0 F F F
0.666666686531187 0.333333313463273 0 F F F
0.666666686531107 0.666666686531191 0 F F F
0.0168029756992622 0.0147061336820051 0.317094280610768 T T T
0.00618548795267435 0.342350240709133 0.311588383038575 T T T
0.0101233573607414 0.676796759485029 0.312367229018332 T T T
0.342594009067741 0.00891559928036589 0.313944910317953 T T T
0.347923717935051 0.350570311846929 0.312091792702459 T T T
0.340133650596479 0.678250302946293 0.311860916288178 T T T
0.677084517766672 0.00895275857223669 0.31344454370899 T T T
0.676310091383009 0.338982645749969 0.311694764330434 T T T
0.679901860142844 0.680207062575274 0.314440025892988 T T T
0.225559142539015 0.114982678073068 0.209346735530241 T T T
0.225530505443236 0.448653551613894 0.207677249436751 T T T
0.226107665476648 0.781906707499766 0.20771990176207 T T T
0.559418441875115 0.113959335615035 0.20809117008079 T T T
0.560042578499989 0.448848000729314 0.208217618301149 T T T
0.559989866064787 0.780882117305319 0.208886587944612 T T T
0.893223986855144 0.113778470790867 0.209022860017353 T T T
0.892514122149671 0.448839847016648 0.207544164800008 T T T
0.892730021695491 0.783281626934533 0.209154847265025 T T T
0.111111097036946 0.222222194074311 0.104434199631218 F F F
0.111111097036866 0.55555558204339 0.104434199631217 F F F
0.111111097036787 0.888888895506663 0.104434199631217 F F F
0.444444388148515 0.222222194074311 0.104434199631217 F F F
0.444444388148435 0.55555558204339 0.104434199631217 F F F
0.444444388148356 0.888888895506663 0.104434199631217 F F F
0.777777791018793 0.222222194074311 0.104434199631217 F F F
0.777777791018714 0.55555558204339 0.104434199631218 F F F
0.777777791018633 0.888888895506663 0.104434199631217 F F F
H C O Pd
8.3817596436
1 0 0
-0.50000025370063 0.866025257310262 0
-7.62964968516407e-07 -1.32206176909561e-06 2.6060970914115
6 2 2 36
Selective dynamics
Direct
0.492610912552363 0.652455822350004 0.469100956382586 T T T
0.525370168884129 0.309541510012278 0.440958103454025 T T T
0.368449426177774 0.310794998102216 0.496468501528144 T T T
0.210207448039639 0.171080889510023 0.380778804175771 T T T
0.632135451587694 0.583309201787134 0.511017525498979 T T T
0.781606141043386 0.792423967213753 0.427781230078683 T T T
0.438709420838324 0.368446939381127 0.452704184224936 T T T
0.56444605524994 0.573184397765367 0.467061088155617 T T T
0.2963292135189 0.328329492977263 0.407931418041916 T T T
0.71388107224804 0.659899395790801 0.420885218339107 T T T
0 0 0 F F F
2.03420613686944e-13 0.333333313463416 0 F F F
4.0778491694482e-13 0.666666686531476 0 F F F
0.333333313463311 0 0 F F F
0.333333313463515 0.333333313463416 0 F F F
0.333333313463718 0.666666686531476 0 F F F
0.666666686531266 0 0 F F F
0.66666668653147 0.333333313463416 0 F F F
0.666666686531674 0.666666686531476 0 F F F
0.0239315255414851 0.024741763037224 0.320635207747871 T T T
0.0116328050344122 0.351085620415044 0.312378453816073 T T T
0.0158510941380277 0.686299896057282 0.313035645627369 T T T
0.349385634317291 0.0166559847162947 0.3158021803249 T T T
0.357303550099424 0.362935091021546 0.312633274079805 T T T
0.345829634736899 0.68734890757647 0.312526023358904 T T T
0.682899509250533 0.0165793766582845 0.314681151596069 T T T
0.682663185736912 0.347631805801256 0.31181989750022 T T T
0.686335481883044 0.688003765404209 0.315323966031656 T T T
0.22694049968506 0.11629992187273 0.210522564967811 T T T
0.227475972423465 0.451166678190262 0.208102689576918 T T T
0.228232305032867 0.785503155002467 0.208273355275286 T T T
0.560597905430002 0.115777965691051 0.208916400194205 T T T
0.561247301894218 0.451586894611172 0.208546032240832 T T T
0.562742831823086 0.784035398715255 0.209350831198515 T T T
0.895566675377618 0.116449746031799 0.210087196417548 T T T
0.894791299070242 0.451362427619017 0.207491788930879 T T T
0.895709873509167 0.78682336321643 0.209961730722239 T T T
0.111111097037245 0.222222194074201 0.104434199631217 F F F
0.111111097037449 0.555555582043422 0.104434199631217 F F F
0.111111097037653 0.888888895506839 0.104434199631217 F F F
0.444444388148814 0.222222194074201 0.104434199631217 F F F
0.444444388149018 0.555555582043422 0.104434199631217 F F F
0.444444388149221 0.888888895506838 0.104434199631217 F F F
0.777777791019092 0.222222194074198 0.104434199631217 F F F
0.777777791019296 0.555555582043422 0.104434199631217 F F F
0.7777777910195 0.888888895506838 0.104434199631217 F F F
H C O Pd
8.3817596436
1 0 0
-0.500000299827051 0.866025230679141 0
-9.02417352886153e-07 -1.56303332968353e-06 2.60609709141132
6 2 2 36
Selective dynamics
Direct
0.515860491805255 0.672090770935186 0.474379683986727 T T T
0.535095858302745 0.328290252316066 0.441254718911306 T T T
0.386802139412891 0.329518408582819 0.499040776216141 T T T
0.144930092751314 0.161569323713014 0.359724953945887 T T T
0.664761079119997 0.607959020028197 0.513606156564284 T T T
0.802574413348718 0.811102540219822 0.427392287952511 T T T
0.458316007696702 0.397574951494598 0.455802984995569 T T T
0.592432764016072 0.597832384013059 0.470413933506863 T T T
0.323549407410491 0.377523253774353 0.4134256056635 T T T
0.729729738011576 0.679359557290658 0.422162374177605 T T T
0 0 0 F F F
-1.80661041682129e-13 0.333333313463223 0 F F F
-3.61377594515488e-13 0.666666686531093 0 F F F
0.333333313463314 0 0 F F F
0.333333313463132 0.333333313463223 0 F F F
0.333333313462951 0.666666686531092 0 F F F
0.66666668653127 0 0 F F F
0.666666686531089 0.333333313463223 0 F F F
0.666666686530908 0.666666686531093 0 F F F
0.00301749009359329 -0.00153351409410345 0.313665433152741 T T T
0.00466948340165901 0.335861594751619 0.313437497496576 T T T
0.00712132553609396 0.668964487915561 0.312136144492876 T T T
0.34001154623639 1.0020846158337 0.313664896711232 T T T
0.345372778941266 0.342245986636019 0.32181962800572 T T T
0.337922515258893 0.672725014578622 0.312797747662709 T T T
0.67198388507178 1.00398841601405 0.313137062108822 T T T
0.67521967299728 0.334717504661866 0.312647731477696 T T T
0.673269258776347 0.669958317906822 0.316538516016915 T T T
0.226997620228492 0.116276142547695 0.210536238505882 T T T
0.224951214981227 0.445735708889146 0.209482872638692 T T T
0.225457309359153 0.780699665149989 0.207762376538175 T T T
0.558533657264331 0.112877268948091 0.208002608967316 T T T
0.557204662782885 0.446757202890504 0.211010488925317 T T T
0.5592842768488 0.778947309811141 0.209179624739881 T T T
0.891777019790712 0.113215379711463 0.208532866653082 T T T
0.892075292385249 0.4464298623646 0.207850193196826 T T T
0.89056965209468 0.779313252441643 0.208401944548172 T T T
0.111111097037044 0.222222194074333 0.104434199631217 F F F
0.111111097036863 0.555555582043363 0.104434199631217 F F F
0.111111097036683 0.888888895506582 0.104434199631217 F F F
0.444444388148615 0.222222194074333 0.104434199631217 F F F
0.444444388148434 0.555555582043364 0.104434199631217 F F F
0.444444388148254 0.888888895506586 0.104434199631217 F F F
0.777777791018895 0.222222194074329 0.104434199631217 F F F
0.777777791018714 0.555555582043357 0.104434199631217 F F F
0.777777791018533 0.88888889550658 0.104434199631217 F F F
H C O Pd
8.3817596436
1 0 0
-0.500000345954982 0.866025204047145 0
-1.04202438618103e-06 -1.8035847474706e-06 2.60609709141111
6 2 2 36
Selective dynamics
Direct
0.517477095126462 0.673638105390683 0.471298009157194 T T T
0.56510090827827 0.345907002687273 0.437741309404386 T T T
0.413456797599702 0.333249807357894 0.496959000825896 T T T
0.071946300567305 0.199508503079671 0.349470287561426 T T T
0.67526888847216 0.62288260459764 0.511220812797561 T T T
0.804538607595012 0.826616704461207 0.424245089292538 T T T
0.47852221131265 0.40392339229541 0.453326702117933 T T T
0.60189211368447 0.607066810129634 0.467721402645124 T T T
0.335212290287018 0.368665009736621 0.412755995988857 T T T
0.737980902192935 0.692671477792581 0.419633299112331 T T T
0 0 0 F F F
1.10356168647741e-13 0.333333313463372 0 F F F
2.20934381900406e-13 0.666666686531388 0 F F F
0.333333313463316 0 0 F F F
0.333333313463426 0.333333313463372 0 F F F
0.333333313463538 0.66666668653139 0 F F F
0.666666686531608 0.999999999994759 0 F F F
0.666666686531387 0.333333313463372 0 F F F
0.666666686531498 0.666666686531388 0 F F F
0.996178099881804 0.992511400017575 0.312187910079965 T T T
0.994505799837152 0.333012908696551 0.313164502382287 T T T
0.000254299987903883 0.664429485795562 0.31147089600564 T T T
0.33273619413357 0.995260000224832 0.312850296497354 T T T
0.335938900708761 0.330948293208539 0.321390509605417 T T T
0.331746101379101 0.666370213029442 0.312577694654473 T T T
0.663473486898352 0.997022300023251 0.312599509954461 T T T
0.66545170545357 0.328914612531102 0.312241494655618 T T T
0.665883421895799 0.66249227523574 0.315424412488946 T T T
0.224296793341321 0.113802000880428 0.210030704736715 T T T
0.222576200961869 0.442976593969713 0.209639400243765 T T T
0.222732096910379 0.777294576164761 0.207387894392019 T T T
0.555485904214649 0.110161997378069 0.207627996802336 T T T
0.55455207824508 0.444435894487744 0.210249394178396 T T T
0.556092083452238 0.776196002956917 0.208848699927336 T T T
0.888522207733054 0.110540300607877 0.20799550414086 T T T
0.888467729087836 0.443670809267398 0.207213401794439 T T T
0.88802188634503 0.776291787621065 0.207527592778212 T T T
0.111111097037693 0.222222194074809 0.104434199631217 F F F
0.111111097037803 0.555555582043987 0.104434199631217 F F F
0.111111097037913 0.888888895507359 0.104434199631217 F F F
0.444444388149267 0.222222194074809 0.104434199631217 F F F
0.444444388149378 0.555555582043987 0.104434199631217 F F F
0.444444388149488 0.888888895507359 0.104434199631217 F F F
0.77777779101955 0.222222194074809 0.104434199631217 F F F
0.777777791019661 0.555555582043987 0.104434199631217 F F F
0.777777791019771 0.888888895507358 0.104434199631217 F F F
Pls take a look! Thanks so much!
Re: the efficiency of CI-NEB
The transition path looks quite reasonable. If you make the files from the actual calculate available, we'll take a closer look.
-
cenwanglai
- Posts: 46
- Joined: Sun Jun 13, 2010 5:46 am
Re: the efficiency of CI-NEB
lgxyz，I have a question that how to make a preconverge run for IBRION =3 and POTIM = 0.1.
The INCAR should be like this with a vtstool rebuidt vasp:
IBRION = 3
POTIM = 0.1
EDIFFG = -1
EDIFF = 1E-3
CHAIN = 0
CLIMB = .FALSE.
SMASS = 2
IMAGES = 4
NSW= 100
????
Because sometime I am gonna make a simple NEB (not Cl-NEB) run.
The INCAR should be like this with a vtstool rebuidt vasp:
IBRION = 3
POTIM = 0.1
EDIFFG = -1
EDIFF = 1E-3
CHAIN = 0
CLIMB = .FALSE.
SMASS = 2
IMAGES = 4
NSW= 100
????
Because sometime I am gonna make a simple NEB (not Cl-NEB) run.
Re: the efficiency of CI-NEB
[quote="cenwanglai"]lgxyz，I have a question that how to make a preconverge run for IBRION =3 and POTIM = 0.1.
The INCAR should be like this with a vtstool rebuidt vasp:
IBRION = 3
POTIM = 0.1
EDIFFG = -1
EDIFF = 1E-3
CHAIN = 0
CLIMB = .FALSE.
SMASS = 2
IMAGES = 4
NSW= 100
????
Because sometime I am gonna make a simple NEB (not Cl-NEB) run.[/quote]
It is reasonable except for the too large EDIFFG. EDIIFG=0.3 or 0.5 seems more acceptable.
The INCAR should be like this with a vtstool rebuidt vasp:
IBRION = 3
POTIM = 0.1
EDIFFG = -1
EDIFF = 1E-3
CHAIN = 0
CLIMB = .FALSE.
SMASS = 2
IMAGES = 4
NSW= 100
????
Because sometime I am gonna make a simple NEB (not Cl-NEB) run.[/quote]
It is reasonable except for the too large EDIFFG. EDIIFG=0.3 or 0.5 seems more acceptable.