OPTIM version Unversioned directory, Copyright (C) David J. Wales OPTIM comes with ABSOLUTELY NO WARRANTY; for details supply WARRANTY as an input keyword. This is free software, and you are welcome to redistribute it under certain conditions; provide keyword COPYRIGHT to see the details. getparams> Counting atoms in file POSCAR getparams> VASP run for 95 atoms getparams> Number of atoms (or variables) determined as 95 getparams> Number of optimisation degrees of freedom 285 fetchz> Hybrid EF/BFGS transition state search, maximum steps= 200 maximum tangent space steps= 3 or 25 when overlap is better than 0.999900 fetchz> Uphill mode is 0 for initial step and 0 after that fetchz> No Hessian: Rayleigh-Ritz max steps= 50 RMS < 0.0005 and |% change|< 0.10E-01 fetchz> Hessian eigenvector in Rayleigh-Ritz scheme calculated using method 2 fetchz> VASP run for 95 atoms fetchz> VASP run command is mpirun -ppn 16 -np 16 /home/bk393/APPS/vasp.5.4.4/with-VTST/bin/vasp_std > vasp.out 11.4207403913 0.0000000000 0.0000000000 0.0000000000 11.4207403913 0.0000000000 0.0000000000 0.0000000000 11.4207403913 fetchz> Reading coordinates from file POSCAR 1.45342082740303 1.42521218109432 4.27285154891352 1.43532407037454 4.28220668508845 1.42871074903379 4.29694169464736 1.42795509574580 1.42814402791202 4.29358119889093 4.27442703776635 4.29218688409537 4.27591999349667 4.27886710756012 1.43520032893655 4.29863747359043 1.42674222910528 4.28435666916103 1.44588712686733 4.28784170809144 4.31039004702001 1.45262799732092 1.39570571725184 1.42533690357391 1.28695843112913 1.40655934250581 -1.40996622359935 1.30086089498121 4.29825425064660 -4.29453688302065 4.27277656033211 1.40453902495134 -4.27714872468766 4.27977753814811 4.28437792772720 -1.41719631517249 4.22853763261376 4.28144448885829 -4.28172165081233 4.21403160775762 1.41009963155200 -1.42241890897224 1.46388504766640 4.26366514846750 -1.42619708062004 1.46297208624233 1.42071009211193 -4.25771015286512 1.28069750358559 -4.26070715272260 4.25825540642118 1.48435541942715 -1.42515604358700 1.42461398212789 4.29854027509519 -4.29431831745933 1.44747065021102 4.30915660477360 -1.43913481397394 4.28580511940812 4.31652764084598 -1.44373497742237 1.43991568083049 4.29303741290001 -4.29326627540086 4.29075774974651 1.46215653117099 -1.42916698819716 4.24300089250750 1.45394513189499 -4.25230252593992 1.43175157141423 1.44806610705769 -4.27755906389540 -1.42758949728854 1.43654439704269 -1.43780509374396 -4.28857243789767 4.29763004094393 -4.28079460190499 -4.27863156506822 4.29064924357620 -1.43666478535130 -1.42441741062842 4.27715854424025 -1.43345883619591 -4.27965480516150 4.29579527615859 -4.28288075431746 -1.42772067933890 1.44242859661745 -1.43932656249474 -1.38849075130728 1.45273198773048 -4.29897580274586 -4.29956785278567 -4.26556467456123 1.42433312784848 4.25157863144681 -4.30123046133035 4.27498046628838 1.39576475791137 -1.39946486651445 1.41350608893607 1.24576176480450 -1.33517306362109 4.39630944875159 4.10791344002912 -1.45059876587857 4.28831625013336 1.35195702824101 -1.40210726266145 1.39174798187117 4.18119109402516 -4.27755550290855 4.28318685528557 4.23244958681450 -4.25979933862623 1.41998548268047 1.42180177327616 -4.39458612869307 1.38729124236472 -1.40275065920798 -4.39586141653227 4.25585505459359 -4.25108976893851 -1.29456174221959 1.54413427792437 -4.47222982210158 -1.30570671056094 4.47179268070029 -1.54437221191931 -1.92390174426790 1.98853502501481 -1.99222828459988 -4.29119903116619 4.32390832858607 -1.43396134420483 -4.28393131967420 1.44018404995650 -4.33162998595676 -4.08437104670934 -4.28704905046250 4.28743643969243 -4.25351515502904 -1.44124711531360 1.44610752774162 -1.40568868921453 -4.27844143600840 1.64754613104812 -1.40108774344538 -1.64319409460544 4.27536298914082 -1.34311276576733 -1.42993260493907 1.42819802060429 -1.85636557056433 -6.64011622388762 6.65543966311163 -4.25786887146263 -1.42615002716963 4.30917417786684 -4.26307917997195 -4.31053707420558 1.43007792586603 -4.27739035329212 -4.24669312422593 -1.41222203682069 -4.29690737989078 -1.39460167884651 -4.28310319036769 -1.33552222306463 -4.10336928503365 -4.38782961753551 -1.39971315683678 -1.23478386476396 -1.42057257611895 -1.44216100181764 -1.35470757879951 -4.29941350718965 -1.41278281687331 -4.17467025784009 -1.38219218328756 -4.25610829123858 -1.42358355039438 -1.42451072036156 -4.27783995928947 -4.22705085321984 -4.27765708468396 7.678967899390518E-002 -3.756811322839734E-002 3.835155089361049E-002 2.024574292836212E-002 2.84417963039706 2.80555025857269 2.91407282335502 7.910696891870324E-003 2.85757125595218 2.85931125485998 2.84921528609186 2.907031832975060E-003 3.801259017124144E-002 -2.362799291109251E-003 -5.75028573127615 3.037217195317507E-002 2.86832512789128 -2.86448790302114 2.84645444087797 -1.809894524234724E-002 -2.84420075762471 2.86059977476900 2.84167643251810 5.71948049055771 2.620241966372627E-002 5.74964473080095 3.718355520001609E-003 9.953593250101464E-002 -2.79120423486321 2.79076425312379 2.85713613487987 -5.72260115533422 2.86432415472956 2.90670862830613 -2.86611400402708 -3.902811898061221E-003 3.633114768357998E-002 -5.69405034706961 5.70234897339242 1.720786595687221E-002 -2.80793256448839 -2.84437035105122 2.86385106426374 -5.70681923962379 -2.85006447181744 2.87118943701860 -2.85460228259162 5.70830774697572 -5.71561653087638 -9.293254035195755E-003 4.929679218492455E-003 5.70863140276389 2.84215135715483 2.83980858984236 -2.83930048567065 -6.758721070822780E-003 2.82926518501757 -2.89387896142404 2.89088479619432 -6.871699374654701E-002 5.70208821733196 1.499650568335137E-002 5.70585848582741 -5.74158980823112 2.83444227972967 -2.84471015234009 -2.88148662781167 6.726119539509229E-002 -2.91067180452753 -2.87019818070878 2.88468317541356 -5.76702571462482 5.69805944837227 -5.70619541480006 -1.191525502400345E-002 5.74051403273204 -2.86919823435760 2.86813262331747 -2.90824192665981 -5.78768857839657 2.77337993786994 -2.84713217388049 -2.82189032528130 1.311245126663028E-002 5.72413919443723 -5.71664287055861 5.71980895219343 5.70846895072635 -2.83334434913631 -2.83875109780657 -2.88127475252008 5.77920398473174 -2.86945513477611 -2.90371335754875 -2.77647146605357 5.78269285760469 fetchz> Minimum number of optimization steps= 0 fetchz> Pathways will be calculated saving 1000 frames on each side fetchz> Convergence criterion for LBFGS optimization: RMS force< 0.50000000E-03 maximum steps= 5000 fetchz> Maximum energy rise in LBFGS minimization= 0.1000000000E-04 fetchz> Number of updates in LBFGS= 10 fetchz> Number of updates in XLBFGS= 10 fetchz> Number of updates in mind= 4 fetchz> Initial guess for diagonal elements in LBFGS= 0.1000 fetchz> Initial guess for diagonal elements in XLBFGS= 0.1000 fetchz> Maximum step size in LBFGS energy minimization= 0.2000 fetchz> Maximum step size in XLBFGS= 0.2000 fetchz> Maximum step size in LBFGS neb image minimization= 0.2000 fetchz> Warnings will be issued if atoms become closer than 0.5 units OPTIM> Using translational ev shift= 1000000.000 geopt> setting random initial vector for eigenvector bfgsts> resetting maximum step sizes to 0.1000000000 BFGSTS> Beginning of optimization cycle 1. --------------------------------------- potential> Calling VASP energy and gradient potential> VASP OUTCAR Energies= -375.7101475700