# -*- coding: utf-8 -*- # ------------------------------------------------------------- # Nudged Elastic Band Configuration # ------------------------------------------------------------- # Setup the configuration list configuration_list = [] # ------------------------------------------------------------- # Bulk Configuration # ------------------------------------------------------------- # Set up lattice vector_a = [4.74148287577, -0.000127269878148, 0.00783573590836]*Angstrom vector_b = [-0.000164005204931, 6.08030371318, -0.00256586481387]*Angstrom vector_c = [0.0172414754673, -0.00445585886655, 10.3479508435]*Angstrom lattice = UnitCell(vector_a, vector_b, vector_c) # Define elements elements = [Iron, Iron, Iron, Iron, Lithium, Lithium, Lithium, Phosphorus, Phosphorus, Phosphorus, Phosphorus, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen] # Define coordinates fractional_coordinates = [[ 0.982041715294, 0.246694062342, 0.275128400535], [ 0.499232444771, 0.751898026286, 0.230531785982], [ 0.017950887429, 0.753300540974, 0.724867117552], [ 0.50077021535 , 0.248099410177, 0.769464509178], [-0.000000705417, 0.00000232252 , -0.000001274605], [ 0.000000435241, 0.499998607917, -0.000001112076], [ 0.500000391343, 0.499998658146, 0.500004272673], [ 0.426563095801, 0.248011053308, 0.098924216726], [ 0.934070383214, 0.746725600526, 0.400962859703], [ 0.573453092508, 0.751988278932, 0.901094113177], [ 0.065981060678, 0.253279499153, 0.599012866909], [ 0.75683635775 , 0.247432919907, 0.102997123442], [ 0.259628877817, 0.735009579296, 0.389081843179], [ 0.24315802154 , 0.752567419257, 0.897001742099], [ 0.740355659143, 0.264987365915, 0.610917451146], [ 0.166751195607, 0.264900714388, 0.456232020591], [ 0.690099646419, 0.753272333843, 0.043947993684], [ 0.833239879416, 0.735098518905, 0.543786153138], [ 0.309884518228, 0.246727551914, 0.956053133658], [ 0.283516792861, 0.042085933704, 0.171213540201], [ 0.795512079857, 0.947265538112, 0.320557178398], [ 0.719012489213, 0.545932671755, 0.83002267256 ], [ 0.229261840211, 0.457106244889, 0.673704581064], [ 0.716503594202, 0.95790453104 , 0.828787463887], [ 0.204482627218, 0.052708286898, 0.679438208553], [ 0.281007539981, 0.454078859388, 0.169976394731], [ 0.770734143865, 0.542901029895, 0.326290615666]] # Set up configuration configuration = BulkConfiguration( bravais_lattice=lattice, elements=elements, fractional_coordinates=fractional_coordinates ) # Append to the list of configurations configuration_list.append(configuration) # ------------------------------------------------------------- # Bulk Configuration # ------------------------------------------------------------- # Set up lattice vector_a = [4.74148287577, -0.000127269878148, 0.00783573590836]*Angstrom vector_b = [-0.000164005204931, 6.08030371318, -0.00256586481387]*Angstrom vector_c = [0.0172414754673, -0.00445585886655, 10.3479508435]*Angstrom lattice = UnitCell(vector_a, vector_b, vector_c) # Define elements elements = [Iron, Iron, Iron, Iron, Lithium, Lithium, Lithium, Phosphorus, Phosphorus, Phosphorus, Phosphorus, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen] # Define coordinates fractional_coordinates = [[ 0.985279801868, 0.249515779892, 0.277463184579], [ 0.499098576302, 0.751165596175, 0.232273644769], [ 0.017228316045, 0.752992767116, 0.725876390248], [ 0.505558731872, 0.24758096822 , 0.770841132281], [ 0.046995540865, -0.022257524349, 0.064203806974], [ 0.002091860465, 0.499567467695, -0.000042046524], [ 0.500857337175, 0.50002748023 , 0.501544774017], [ 0.431185553672, 0.254039834089, 0.099857603823], [ 0.933301805397, 0.747411392911, 0.402807382708], [ 0.575043195288, 0.750930798241, 0.900632330321], [ 0.068716192019, 0.252415191319, 0.600686101518], [ 0.758561177756, 0.256433037965, 0.106904792157], [ 0.259367474578, 0.737422962013, 0.392374101483], [ 0.246236284214, 0.748184240351, 0.894220631396], [ 0.742620388442, 0.262275374858, 0.61080055062 ], [ 0.172596162802, 0.262720291638, 0.45821500625 ], [ 0.68208622341 , 0.747154981714, 0.044465651782], [ 0.828865155265, 0.737745630073, 0.545241720102], [ 0.318994751881, 0.251631637851, 0.95658106194 ], [ 0.306108180145, 0.053218851646, 0.183181621397], [ 0.793832727453, 0.949668502366, 0.324865490903], [ 0.723603914855, 0.544813800218, 0.829837541847], [ 0.229848724622, 0.456596695832, 0.674358304201], [ 0.71791808838 , 0.956611929561, 0.82820482779 ], [ 0.208668935117, 0.051271268659, 0.679641008314], [ 0.278873811178, 0.457183851954, 0.171858398999], [ 0.772198580685, 0.543661042149, 0.328799352937]] # Set up configuration configuration = BulkConfiguration( bravais_lattice=lattice, elements=elements, fractional_coordinates=fractional_coordinates ) # Append to the list of configurations configuration_list.append(configuration) # ------------------------------------------------------------- # Bulk Configuration # ------------------------------------------------------------- # Set up lattice vector_a = [4.74148287577, -0.000127269878148, 0.00783573590836]*Angstrom vector_b = [-0.000164005204931, 6.08030371318, -0.00256586481387]*Angstrom vector_c = [0.0172414754673, -0.00445585886655, 10.3479508435]*Angstrom lattice = UnitCell(vector_a, vector_b, vector_c) # Define elements elements = [Iron, Iron, Iron, Iron, Lithium, Lithium, Lithium, Phosphorus, Phosphorus, Phosphorus, Phosphorus, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen] # Define coordinates fractional_coordinates = [[ 0.988562410274, 0.251707014836, 0.27683584878 ], [ 0.4990702515 , 0.751485534026, 0.231605806571], [ 0.016177133355, 0.752956655593, 0.726870140152], [ 0.508583052857, 0.247725020901, 0.771763276022], [ 0.084422023963, -0.043388896357, 0.13307617851 ], [ 0.003168664376, 0.500530607366, -0.000651195819], [ 0.501285688915, 0.499955259912, 0.502133725754], [ 0.435621850702, 0.25885339524 , 0.097884069794], [ 0.932167227918, 0.747919045435, 0.403549270546], [ 0.574836922212, 0.751029924071, 0.900470004867], [ 0.070590581779, 0.252049939157, 0.601375148623], [ 0.761848292394, 0.258265572185, 0.106549433914], [ 0.259338111816, 0.73926389061 , 0.394071290854], [ 0.246296040067, 0.748154039584, 0.893609010069], [ 0.743889707611, 0.260196283278, 0.610272780761], [ 0.176658348932, 0.260879002766, 0.458867818743], [ 0.68241928381 , 0.747684722624, 0.043675677407], [ 0.825057325143, 0.74003592956 , 0.545788704868], [ 0.32067625655 , 0.2527856326 , 0.95572917537 ], [ 0.316882892265, 0.059967263342, 0.182853720762], [ 0.791614870883, 0.951682761305, 0.327067754896], [ 0.726003010082, 0.544881099092, 0.8296934939 ], [ 0.229543241128, 0.456549403448, 0.674576829711], [ 0.717870214365, 0.955713551376, 0.827080739144], [ 0.211326367982, 0.050270359852, 0.67920142073 ], [ 0.278000130149, 0.458912474541, 0.171464869306], [ 0.773199072253, 0.543922020082, 0.329657826812]] # Set up configuration configuration = BulkConfiguration( bravais_lattice=lattice, elements=elements, fractional_coordinates=fractional_coordinates ) # Append to the list of configurations configuration_list.append(configuration) # ------------------------------------------------------------- # Bulk Configuration # ------------------------------------------------------------- # Set up lattice vector_a = [4.74148287577, -0.000127269878148, 0.00783573590836]*Angstrom vector_b = [-0.000164005204931, 6.08030371318, -0.00256586481387]*Angstrom vector_c = [0.0172414754673, -0.00445585886655, 10.3479508435]*Angstrom lattice = UnitCell(vector_a, vector_b, vector_c) # Define elements elements = [Iron, Iron, Iron, Iron, Lithium, Lithium, Lithium, Phosphorus, Phosphorus, Phosphorus, Phosphorus, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen] # Define coordinates fractional_coordinates = [[ 0.989652842121, 0.252653529641, 0.274196210218], [ 0.497559807715, 0.75132410646 , 0.229037714729], [ 0.014371091968, 0.752868333436, 0.726958649215], [ 0.510683921609, 0.247864276911, 0.771639691652], [ 0.133449943281, -0.046017691667, 0.202489445676], [ 0.00278415958 , 0.501516291127, -0.001549479787], [ 0.500961305977, 0.499564863548, 0.501622838073], [ 0.436495000212, 0.260909526087, 0.095476943207], [ 0.929538697863, 0.748030221608, 0.402874104364], [ 0.573941685805, 0.750990919956, 0.899814101438], [ 0.071496496173, 0.251732128128, 0.600957141318], [ 0.762500590312, 0.258560124504, 0.105815102177], [ 0.258178522531, 0.739788859329, 0.394551997159], [ 0.245860550831, 0.747121467385, 0.892156515754], [ 0.744239552569, 0.258239077945, 0.608867794321], [ 0.179025821461, 0.259188670352, 0.458278095092], [ 0.681955373721, 0.747547301628, 0.042626343062], [ 0.820957749342, 0.741999225937, 0.545196054055], [ 0.321956345771, 0.254977041315, 0.954008485931], [ 0.312045001875, 0.059911178031, 0.172718210649], [ 0.787387655781, 0.952668647569, 0.326708273735], [ 0.727525577788, 0.544891056189, 0.828842347844], [ 0.228443996636, 0.456476214232, 0.673821798848], [ 0.71679162206 , 0.954671822314, 0.825193663211], [ 0.212823875177, 0.049372552547, 0.677849056236], [ 0.275765737926, 0.459438339905, 0.170105084947], [ 0.772909097296, 0.543701224063, 0.329013124844]] # Set up configuration configuration = BulkConfiguration( bravais_lattice=lattice, elements=elements, fractional_coordinates=fractional_coordinates ) # Append to the list of configurations configuration_list.append(configuration) # ------------------------------------------------------------- # Bulk Configuration # ------------------------------------------------------------- # Set up lattice vector_a = [4.74148287577, -0.000127269878148, 0.00783573590836]*Angstrom vector_b = [-0.000164005204931, 6.08030371318, -0.00256586481387]*Angstrom vector_c = [0.0172414754673, -0.00445585886655, 10.3479508435]*Angstrom lattice = UnitCell(vector_a, vector_b, vector_c) # Define elements elements = [Iron, Iron, Iron, Iron, Lithium, Lithium, Lithium, Phosphorus, Phosphorus, Phosphorus, Phosphorus, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen] # Define coordinates fractional_coordinates = [[ 0.987455775525, 0.251869767737, 0.271338791296], [ 0.493297213261, 0.749969149175, 0.225989196362], [ 0.012002766701, 0.752573796084, 0.726702553766], [ 0.511993770732, 0.247779288997, 0.771425826109], [ 0.211850222337, -0.022558596723, 0.260312706308], [ 0.001191162276, 0.501517796716, -0.002300936455], [ 0.500084185735, 0.498927307805, 0.5008682811 ], [ 0.433482030253, 0.258854181655, 0.094466592026], [ 0.925765270576, 0.74744405614 , 0.401501254714], [ 0.57252807183 , 0.750440177808, 0.89895925751 ], [ 0.071630973348, 0.251299886685, 0.600422984348], [ 0.75937808478 , 0.258771420011, 0.105612994425], [ 0.255367052274, 0.738217637501, 0.394475138375], [ 0.244997956089, 0.745065485814, 0.890224821511], [ 0.743869171919, 0.256158059898, 0.60731745683 ], [ 0.179761524672, 0.257846509168, 0.45763770913 ], [ 0.678892026474, 0.745675418886, 0.041711645725], [ 0.816567640645, 0.743631273851, 0.544125850822], [ 0.323371460809, 0.257237268217, 0.952693008267], [ 0.293738310469, 0.053251747499, 0.163427831101], [ 0.783844501306, 0.951921875053, 0.324831637812], [ 0.728463109721, 0.544472056974, 0.82785344011 ], [ 0.226867484461, 0.456202167681, 0.672872730184], [ 0.715117167589, 0.953374116344, 0.823190484477], [ 0.213653137524, 0.048358393261, 0.676321843401], [ 0.27192399472 , 0.458545930054, 0.168856996448], [ 0.771612969374, 0.543144158882, 0.327836174724]] # Set up configuration configuration = BulkConfiguration( bravais_lattice=lattice, elements=elements, fractional_coordinates=fractional_coordinates ) # Append to the list of configurations configuration_list.append(configuration) # ------------------------------------------------------------- # Bulk Configuration # ------------------------------------------------------------- # Set up lattice vector_a = [4.74148287577, -0.000127269878148, 0.00783573590836]*Angstrom vector_b = [-0.000164005204931, 6.08030371318, -0.00256586481387]*Angstrom vector_c = [0.0172414754673, -0.00445585886655, 10.3479508435]*Angstrom lattice = UnitCell(vector_a, vector_b, vector_c) # Define elements elements = [Iron, Iron, Iron, Iron, Lithium, Lithium, Lithium, Phosphorus, Phosphorus, Phosphorus, Phosphorus, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen] # Define coordinates fractional_coordinates = [[ 0.986901872997, 0.250676833741, 0.270393392489], [ 0.488351635929, 0.748319260918, 0.224429973311], [ 0.010008687345, 0.752153445198, 0.727591028185], [ 0.51389390387 , 0.24750321728 , 0.77278851794 ], [ 0.303861790864, 0.006859907097, 0.31432927112 ], [ 0.000266897831, 0.500611164023, -0.001805580062], [ 0.500414617418, 0.498847889039, 0.501293013353], [ 0.430834192993, 0.255126904319, 0.095679295798], [ 0.92337197972 , 0.746568182808, 0.400991527308], [ 0.571267587403, 0.749522503784, 0.899217655878], [ 0.072265094714, 0.250829654828, 0.601668275309], [ 0.756991565944, 0.259040444778, 0.106926820999], [ 0.252280444375, 0.735401705883, 0.394755091875], [ 0.244482396569, 0.742514861708, 0.889510220493], [ 0.744126621479, 0.254183131822, 0.607046363119], [ 0.180450045761, 0.257916360696, 0.45855636621 ], [ 0.67517721519 , 0.743089504221, 0.042002853695], [ 0.812960608772, 0.745534685034, 0.54405457557 ], [ 0.325651458473, 0.25792043249 , 0.953386048775], [ 0.283509366757, 0.04835492658 , 0.165900566729], [ 0.785613179241, 0.950539961104, 0.323659162587], [ 0.730136721342, 0.543677068044, 0.828180699311], [ 0.226307918179, 0.456069987575, 0.673223037202], [ 0.713889299923, 0.951719683941, 0.822418402017], [ 0.215402738921, 0.047147804924, 0.676062586877], [ 0.268669730319, 0.457179172085, 0.168754559421], [ 0.771378633921, 0.542684786701, 0.327427722296]] # Set up configuration configuration = BulkConfiguration( bravais_lattice=lattice, elements=elements, fractional_coordinates=fractional_coordinates ) # Append to the list of configurations configuration_list.append(configuration) # ------------------------------------------------------------- # Bulk Configuration # ------------------------------------------------------------- # Set up lattice vector_a = [4.74148287577, -0.000127269878148, 0.00783573590836]*Angstrom vector_b = [-0.000164005204931, 6.08030371318, -0.00256586481387]*Angstrom vector_c = [0.0172414754673, -0.00445585886655, 10.3479508435]*Angstrom lattice = UnitCell(vector_a, vector_b, vector_c) # Define elements elements = [Iron, Iron, Iron, Iron, Lithium, Lithium, Lithium, Phosphorus, Phosphorus, Phosphorus, Phosphorus, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen] # Define coordinates fractional_coordinates = [[ 0.989326261096, 0.249427441618, 0.269231315444], [ 0.483677417378, 0.748947049031, 0.222929315803], [ 0.007907688296, 0.751952368528, 0.728084797387], [ 0.515951801832, 0.24739491351 , 0.773838201209], [ 0.378796837603, 0.01804659604 , 0.374332526834], [-0.000210782169, 0.500155558662, -0.001564964688], [ 0.500013154117, 0.499323500651, 0.501080220687], [ 0.429501863537, 0.252289666461, 0.096881379897], [ 0.920941228137, 0.746332574835, 0.39984076487 ], [ 0.570330000111, 0.748915019973, 0.899298495774], [ 0.072885270377, 0.250691053932, 0.602275161745], [ 0.755537178475, 0.260091003303, 0.108323752635], [ 0.248601080829, 0.733919071259, 0.393056503168], [ 0.244204925211, 0.740328058883, 0.888416653357], [ 0.744355248374, 0.252288254648, 0.60633959185 ], [ 0.178884001546, 0.259233933449, 0.458740601761], [ 0.671186093926, 0.740945551248, 0.042106319638], [ 0.809375508033, 0.747717320072, 0.543254186907], [ 0.32872770868 , 0.259138315167, 0.95425315627 ], [ 0.28339082293 , 0.048379398407, 0.171161765062], [ 0.788543760115, 0.949755518847, 0.321234386279], [ 0.731963102114, 0.543203854892, 0.828181252232], [ 0.2255014597 , 0.456076770083, 0.673128718392], [ 0.712716903658, 0.950295794446, 0.821321212223], [ 0.217001268857, 0.04617874897 , 0.675399552484], [ 0.266282455071, 0.456518834944, 0.168717984873], [ 0.771054877691, 0.542450364496, 0.326565352785]] # Set up configuration configuration = BulkConfiguration( bravais_lattice=lattice, elements=elements, fractional_coordinates=fractional_coordinates ) # Append to the list of configurations configuration_list.append(configuration) # ------------------------------------------------------------- # Bulk Configuration # ------------------------------------------------------------- # Set up lattice vector_a = [4.74148287577, -0.000127269878148, 0.00783573590836]*Angstrom vector_b = [-0.000164005204931, 6.08030371318, -0.00256586481387]*Angstrom vector_c = [0.0172414754673, -0.00445585886655, 10.3479508435]*Angstrom lattice = UnitCell(vector_a, vector_b, vector_c) # Define elements elements = [Iron, Iron, Iron, Iron, Lithium, Lithium, Lithium, Phosphorus, Phosphorus, Phosphorus, Phosphorus, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen] # Define coordinates fractional_coordinates = [[ 0.991822889732, 0.249013541105, 0.268636514549], [ 0.480211113579, 0.750539526628, 0.222135817762], [ 0.006147558349, 0.75180307636 , 0.728524746568], [ 0.518287630068, 0.247456072533, 0.7746998867 ], [ 0.441936605549, 0.011460681501, 0.437100920569], [-0.000387977226, 0.499998997236, -0.001295951191], [ 0.499220837582, 0.500083765637, 0.500332256142], [ 0.429481643247, 0.251757149495, 0.097783583829], [ 0.91940054128 , 0.747537299508, 0.398559121432], [ 0.569688883073, 0.748447587746, 0.899353275864], [ 0.074244647396, 0.250722168281, 0.60195727694 ], [ 0.754891661969, 0.261922323837, 0.110046419526], [ 0.246558199281, 0.737457123517, 0.391480296552], [ 0.244233926672, 0.738216089688, 0.887205527251], [ 0.745385864193, 0.251112348623, 0.605483694849], [ 0.179582715675, 0.258760091878, 0.457469527662], [ 0.667341339611, 0.73896725944 , 0.042264694599], [ 0.806899544584, 0.749588251884, 0.542396066266], [ 0.332150552882, 0.260874597099, 0.954880141717], [ 0.285736351412, 0.050180267403, 0.175484056209], [ 0.787572755163, 0.950829010467, 0.319724135238], [ 0.734084061893, 0.542855422492, 0.828095622533], [ 0.224975650407, 0.456101133746, 0.672622721075], [ 0.711814561207, 0.949009395723, 0.820168642001], [ 0.218365240504, 0.045711263818, 0.674726038268], [ 0.264311337498, 0.456700998018, 0.169180436927], [ 0.771231674061, 0.542894188567, 0.326161313514]] # Set up configuration configuration = BulkConfiguration( bravais_lattice=lattice, elements=elements, fractional_coordinates=fractional_coordinates ) # Append to the list of configurations configuration_list.append(configuration) # ------------------------------------------------------------- # Bulk Configuration # ------------------------------------------------------------- # Set up lattice vector_a = [4.74148287577, -0.000127269878148, 0.00783573590836]*Angstrom vector_b = [-0.000164005204931, 6.08030371318, -0.00256586481387]*Angstrom vector_c = [0.0172414754673, -0.00445585886655, 10.3479508435]*Angstrom lattice = UnitCell(vector_a, vector_b, vector_c) # Define elements elements = [Iron, Iron, Iron, Iron, Lithium, Lithium, Lithium, Phosphorus, Phosphorus, Phosphorus, Phosphorus, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen] # Define coordinates fractional_coordinates = [[ 0.994374486269, 0.248911063776, 0.270519164479], [ 0.477323057755, 0.752745732953, 0.224081294517], [ 0.005627569329, 0.75109037747 , 0.729478717178], [ 0.522675438265, 0.247255287626, 0.775918977665], [ 0.499999853404, 0.000000028184, 0.499999582496], [ 0.000000515359, 0.500000228157, -0.00000077856 ], [ 0.499999980085, 0.500000968339, 0.500000250172], [ 0.42993998031 , 0.25235841892 , 0.09970452612 ], [ 0.920610002509, 0.751029450454, 0.399117662743], [ 0.570030090374, 0.74764152102 , 0.900288379352], [ 0.079387995759, 0.248970665348, 0.600882374142], [ 0.754778163699, 0.2645633358 , 0.113623679634], [ 0.250772576988, 0.751776898216, 0.395947709443], [ 0.245240982117, 0.735436155721, 0.886380142612], [ 0.749226335757, 0.248223361223, 0.604048367921], [ 0.196440884367, 0.247188796284, 0.457487740081], [ 0.662871148901, 0.736835381566, 0.043711579228], [ 0.803560062475, 0.752811204276, 0.542506370299], [ 0.337127049354, 0.26316368212 , 0.956293563836], [ 0.287936677492, 0.052758331539, 0.180377896533], [ 0.776486499811, 0.95597494917 , 0.326289657601], [ 0.737567862373, 0.54221042937 , 0.828561978752], [ 0.225658379873, 0.45492742171 , 0.67199062097 ], [ 0.71206266616 , 0.947243055031, 0.819623457461], [ 0.223513874618, 0.044026128373, 0.673708098908], [ 0.262433550752, 0.457786500109, 0.171439349271], [ 0.774343424817, 0.545072534695, 0.32800658851 ]] # Set up configuration configuration = BulkConfiguration( bravais_lattice=lattice, elements=elements, fractional_coordinates=fractional_coordinates ) # Append to the list of configurations configuration_list.append(configuration) # Construct the Nudged Elastic Band object neb_configuration = NudgedElasticBand( configuration_list, generate_images=False) # Unreference the temporary configuration variable del configuration # ------------------------------------------------------------- # Calculator # ------------------------------------------------------------- #---------------------------------------- # Basis Set #---------------------------------------- basis_set = [ GGABasis.Lithium_DoubleZetaPolarized, GGABasis.Oxygen_DoubleZetaPolarized, GGABasis.Phosphorus_DoubleZetaPolarized, GGABasis.Iron_DoubleZetaPolarized, ] #---------------------------------------- # Exchange-Correlation #---------------------------------------- exchange_correlation = GGA.PBE k_point_sampling = MonkhorstPackGrid( na=7, nb=5, nc=3, ) numerical_accuracy_parameters = NumericalAccuracyParameters( k_point_sampling=k_point_sampling, ) calculator = LCAOCalculator( basis_set=basis_set, exchange_correlation=exchange_correlation, numerical_accuracy_parameters=numerical_accuracy_parameters, ) neb_configuration.setCalculator(calculator) neb_configuration.update() nlsave('neb_C.nc', neb_configuration) # ------------------------------------------------------------- # Optimize Geometry # ------------------------------------------------------------- neb_configuration = OptimizeNudgedElasticBand( neb_configuration, max_forces=0.05*eV/Ang, max_steps=200, max_step_length=0.2*Ang, trajectory_filename='neb_C_traj.nc', optimizer_method=LBFGS(), preoptimization=False, climbing_image=True, ) nlsave('neb_C.nc', neb_configuration) nlprint(neb_configuration)