UT theoretical chemistry code forum

Hello everybody,

I'm learning how to do neb calculations and I decided to do neb calculations for OER in BiVO4 (001) surface and first reaction: H2O = OH + e

I Wonder if someone could help me in this topic.

I use the incar as:
# NEB parameter
ICHAIN =0
IMAGES = 3
SPRING = -5
IBRION =3
POTIM = 0.01
NSW = 500
EDIFFG = -0.03

I have used POSCAR1 and POSCAR2 as follows:

POSCAR1

1.00000000000000
7.2418583719949998 0.0000016967054995 -0.0629922856786000
0.0000027397052000 11.5564810109600007 0.0000043617235001
0.1846038259638000 -0.0000080538262000 21.2228330523699995
8 8 33 1
Selective dynamics
Direct
0.6278937987954618 0.1507530313324004 0.0853503969101515 T T T
0.1991448990132388 0.1102313190862395 0.2734650613024593 T T T
0.8019926519844730 0.8891199302658045 0.0188410130768275 T T T
0.3578884224490029 0.8414066242760290 0.2087865161957406 T T T
0.1325083194126837 0.6550532008705039 0.0862799957779911 T T T
0.6959190258411982 0.6077249283342344 0.2929812140322765 T T T
0.2969425763587544 0.3907225979498884 0.0190923945581866 T T T
0.8742831050789088 0.3616342152785184 0.2074055283417546 T T T
0.8518131277660066 0.3943679360436629 0.0214653630495929 T T T
0.3451009529790474 0.3872977138875210 0.1951828460792226 T T T
0.6558098102394668 0.6120023688491439 0.0903493548203460 T T T
0.1218643827730580 0.6008129600207489 0.2663918999651495 T T T
0.3687111737475510 0.8975460812359244 0.0291755607642620 T T T
0.8331099342134444 0.8928068892180600 0.1944248879481654 T T T
0.1564196554205876 0.1119990215767959 0.0981510183556769 T T T
0.6495607946286550 0.1056263201015767 0.2665378217209808 T T T
0.1808531768750269 0.0217500089583181 0.0329496025897515 T T T
0.5718727633394611 0.0964286844025933 0.1932870542709475 T T T
0.4283610560119931 0.8997140753974533 0.1052273843452874 T T T
0.8242003723954795 0.9812753280961919 0.2629523030837986 T T T
0.5766496672821964 0.0256603309879912 0.0123396669715490 T T T
0.1963366699134016 0.0485907255958863 0.1728598945072674 T T T
0.8005472975330200 0.9550411475464207 0.1184700946978843 T T T
0.3884103443366937 0.9618435554543490 0.2813113001732743 T T T
0.6835436068376716 0.5207952039559042 0.0233543116810183 T T T
0.0572873071798791 0.5962938967666523 0.1906202348148324 T T T
0.9265541948702846 0.3936446419717628 0.0950942757667963 T T T
0.3183034500440310 0.4779376243051801 0.2593363960137957 T T T
0.1082107348572434 0.5383731867897537 0.0111770220635415 T T T
0.7024720371924442 0.5439534554021466 0.1580816821083129 T T T
0.2953147726660927 0.4501157907515224 0.1211182691126837 T T T
0.9287434524867980 0.4735168516642241 0.2876703425094052 T T T
0.9462402447106765 0.1723301549473160 0.0972641221657314 T T T
0.4701047843543639 0.1671042598599247 0.3116547325489110 T T T
0.5355522908763773 0.8150935250619855 0.9887391872584820 T T T
0.0387823548614997 0.8255340296041468 0.1912723915190151 T T T
0.3190521911382786 0.2215905035526598 0.0811104940266254 T T T
0.8242175398450352 0.2074120384548394 0.2705094818693700 T T T
0.1761407877662208 0.8049598869463902 0.0214059718032473 T T T
0.6636487108637130 0.7901778583075727 0.2093378585787089 T T T
0.4405481129531186 0.6694567540592825 0.0969228423830103 T T T
0.9635743466751220 0.6883623342847043 0.3074009480572356 T T T
0.0342135073146710 0.3334583093784017 0.9766084127394642 T T T
0.5582945447739756 0.3286224724503902 0.1950091552757653 T T T
0.8248150392056810 0.7232386932382816 0.0764496164597088 T T T
0.3161555670244212 0.6934251696259258 0.2733668094817103 T T T
0.6752435174660522 0.2941065370631697 0.0150783640357976 T T T
0.1801806122711545 0.2784333246646867 0.2119897163048904 T T T
0.6467662747626420 0.6018753129785898 0.3904572582592475 T T T
0.5215875691064692 0.5737805466054035 0.3980893112238663 T T T

POSCAR2

1.00000000000000
7.2418583719949998 0.0000016967054995 -0.0629922856786000
0.0000027397052000 11.5564810109600007 0.0000043617235001
0.1846038259638000 -0.0000080538262000 21.2228330523699995
8 8 33 1
Selective dynamics
Direct
0.6287412863464591 0.1503514967676782 0.0854455990369997 T T T
0.1996925962527947 0.1105250883728420 0.2747469651520534 T T T
0.8029095636693571 0.8899901797807203 0.0187080553883842 T T T
0.3588356822407238 0.8441677848351173 0.2090896406668054 T T T
0.1329540375679192 0.6542890677306674 0.0856258963407531 T T T
0.6954289613043529 0.6122724815593495 0.2871089771492844 T T T
0.2977148033794574 0.3893543514966293 0.0189573820432706 T T T
0.8745058236953495 0.3574653773444664 0.2082659487354457 T T T
0.8518273060464829 0.3943391615921460 0.0217920857272322 T T T
0.3449082736296112 0.3870249769546624 0.1952153775071726 T T T
0.6551710581979057 0.6130677475166729 0.0891691821404420 T T T
0.1282818746161083 0.6004437831257833 0.2659261228279514 T T T
0.3682654613655307 0.8978565994512866 0.0285744171088836 T T T
0.8343869252117930 0.8925585776131133 0.1952026447722055 T T T
0.1569190872389705 0.1109357975063022 0.0982623052268695 T T T
0.6479503624796873 0.1042949762005480 0.2678377894041825 T T T
0.1801712032612898 0.0215894741643626 0.0325743181820228 T T T
0.5734336422152343 0.0960809786128615 0.1941233199344759 T T T
0.4285110660471041 0.9013610541537492 0.1044336479049861 T T T
0.8246580906931346 0.9800971482601450 0.2637541449781388 T T T
0.5800010925504129 0.0269151967185236 0.0117471724961557 T T T
0.1966204981366313 0.0485330589675236 0.1734667376025877 T T T
0.7998943828349657 0.9540907373442022 0.1191969154929919 T T T
0.3913438215275730 0.9634079299259225 0.2825109597935015 T T T
0.6839548617792548 0.5209532239705246 0.0226290002865140 T T T
0.0654174831112844 0.5965122900400208 0.1899727815071632 T T T
0.9249432764764658 0.3944352460776370 0.0954923295413755 T T T
0.3207349032521172 0.4775596513686263 0.2596461859977005 T T T
0.1086027728168116 0.5371117577288381 0.0107041375365579 T T T
0.7033383950398534 0.5454963988416844 0.1568681386204132 T T T
0.2961631899539343 0.4489524779677014 0.1208599894942372 T T T
0.9264677185137292 0.4735363566738202 0.2856890067417466 T T T
0.9472125124674268 0.1718082063469667 0.0972227422326728 T T T
0.4695012072101774 0.1691667156404128 0.3121001241870754 T T T
0.5364500028849866 0.8164448102419631 0.9880935051689412 T T T
0.0400281437104558 0.8257442655736920 0.1921062554279791 T T T
0.3195714663657935 0.2203499735015751 0.0811773471273828 T T T
0.8242555040689562 0.2051687760563591 0.2722935243870367 T T T
0.1767147869710728 0.8044635570524516 0.0210487255376328 T T T
0.6657315490881262 0.7885763527876106 0.2107418978889873 T T T
0.4398976734271046 0.6707051134070332 0.0959441769973646 T T T
0.9664827362832320 0.6876690814295462 0.3053304033984175 T T T
0.0343224727109746 0.3322364776986206 0.9772821296039170 T T T
0.5577273143538547 0.3281468640994886 0.1951951482945153 T T T
0.8251989759773766 0.7236675060126889 0.0758611091776640 T T T
0.3195973369815554 0.6946801543001579 0.2734312665834155 T T T
0.6751303826263499 0.2938978604134366 0.0154410840734002 T T T
0.1806527806890313 0.2780356218087456 0.2126897575044347 T T T
0.6679196541813436 0.6475937542190114 0.3845644443464879 T T T
0.3677856600663427 0.4587429861199683 0.4158321476891216 T T T

When I apply nebresults.pl, I got neb.dat as:
0 0.000000 0.000000 -0.346594 0
1 0.171007 -0.012786 0.000000 1
2 0.361363 -0.061162 0.000000 2
3 0.631643 -0.019319 0.000000 3
4 2.567630 5.212444 -0.155595 4

Now, I am eager to know that my neb calculations for above systems ok or not? If ok, how much neb barrier for the OER I have written in starting?

Sincerely
Mahesh Datt Bhatt
Postdoc
SKKU, Korea

Make sure that you have our VTSTcode linked into the vasp binary that you used to run the NEB calculation. You should not see those zeros in the neb.dat file. You can grep any OUTCAR in the calculation for VTST to check.