# -*- 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 = [[ 0.981702693028, 0.246785664319, 0.274216605472], [ 0.498957199445, 0.751447374985, 0.230094684363], [ 0.017887439954, 0.752244149058, 0.72514927379 ], [ 0.500463082116, 0.247945596501, 0.770532468399], [-0.000004434448, -0.000236569029, 0.000014605315], [-0.000020885124, 0.499873295801, -0.000004601574], [ 0.50369953993 , 0.438932541685, 0.496684539506], [ 0.42656338141 , 0.248024163517, 0.098837322441], [ 0.934136228505, 0.747472966294, 0.400793831505], [ 0.573348793257, 0.751472562835, 0.901205201108], [ 0.067207459925, 0.251088266168, 0.599885504897], [ 0.756676962912, 0.247371391675, 0.102703839784], [ 0.259488254469, 0.739163228219, 0.388663594117], [ 0.243207755829, 0.752193749298, 0.897166529654], [ 0.743459592742, 0.256216409386, 0.614383120951], [ 0.158504793297, 0.256349811571, 0.455837194926], [ 0.690199026164, 0.752895718808, 0.043921425933], [ 0.834018345829, 0.738876554165, 0.543805439925], [ 0.309636301771, 0.246744124688, 0.956171409401], [ 0.283105962876, 0.042153859557, 0.170873105542], [ 0.791721438597, 0.948217954818, 0.321101654933], [ 0.718494759422, 0.545316389225, 0.830243106943], [ 0.223500911741, 0.454861178581, 0.676567060387], [ 0.716979779921, 0.957031271072, 0.829175744613], [ 0.208774824267, 0.050099002605, 0.679116236252], [ 0.281417009785, 0.454379702302, 0.169658302382], [ 0.776913496386, 0.545198854154, 0.323199909331]] # 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 = [[ 0.981259861758, 0.247330104574, 0.273489349969], [ 0.498626239256, 0.750933780459, 0.229960674456], [ 0.017902209844, 0.751478363151, 0.725250195366], [ 0.500106564141, 0.248370523822, 0.771341082673], [-0.000017503202, -0.000342807901, 0.000031775442], [-0.000041340284, 0.499892204736, 0.000004820223], [ 0.508563822268, 0.376651727194, 0.492332987238], [ 0.426483014978, 0.248203629277, 0.098794070941], [ 0.934149203729, 0.747981889699, 0.400835940702], [ 0.573290230008, 0.751168761314, 0.901293078569], [ 0.068501086045, 0.250288020798, 0.600627271514], [ 0.756497940938, 0.247493615056, 0.102498440567], [ 0.259604158298, 0.74221567777 , 0.388785474907], [ 0.243256479928, 0.751965810077, 0.897247887791], [ 0.746570135272, 0.251568590503, 0.617782882183], [ 0.150620305433, 0.251714320296, 0.45559015393 ], [ 0.690232614377, 0.752608534031, 0.043950667815], [ 0.83354402812 , 0.741832958905, 0.543807624586], [ 0.309432897375, 0.246945643414, 0.956253898022], [ 0.282675759353, 0.042287162362, 0.170615197907], [ 0.788525061375, 0.948870797013, 0.321636920768], [ 0.718124791167, 0.54502625416 , 0.83034740347 ], [ 0.22056728116 , 0.454096433804, 0.677880244107], [ 0.717393433131, 0.956477722357, 0.829462490316], [ 0.212324693272, 0.048386175206, 0.678726762597], [ 0.281717289621, 0.454829802282, 0.169524187548], [ 0.780119581126, 0.54694771119 , 0.321925641896]] # 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 = [[ 0.980809023552, 0.248115160575, 0.272870490775], [ 0.498275441778, 0.750399456426, 0.229897369822], [ 0.017955002623, 0.750915069287, 0.725310416529], [ 0.499686112647, 0.249067354432, 0.772070925364], [-0.000045190945, -0.000379318321, 0.000046309124], [-0.000064825265, 0.499994243489, 0.000023709259], [ 0.513287548827, 0.313461095377, 0.4880040701 ], [ 0.426360048049, 0.248476451925, 0.098779993927], [ 0.934096665787, 0.748386807856, 0.400900508363], [ 0.573224724126, 0.750997331569, 0.901383797038], [ 0.069411230478, 0.250305061937, 0.601342010804], [ 0.756299086122, 0.247709714305, 0.102291179657], [ 0.259660037361, 0.745012937235, 0.388929521148], [ 0.243278989541, 0.751831165144, 0.897313457003], [ 0.749402632814, 0.250443949719, 0.620834102928], [ 0.143576280694, 0.250507965069, 0.455508003287], [ 0.690251201955, 0.752384419182, 0.04399970851 ], [ 0.833097557479, 0.744700784196, 0.543829050547], [ 0.309197356291, 0.247233646454, 0.956343638201], [ 0.28223813266 , 0.042480953354, 0.170381721222], [ 0.78589071813 , 0.949317843697, 0.322001439082], [ 0.717822438144, 0.544920612079, 0.830440274118], [ 0.218894357016, 0.453860345435, 0.678716434461], [ 0.717754902182, 0.956132166119, 0.829702852894], [ 0.21533974972 , 0.047248746806, 0.678386716804], [ 0.281993074813, 0.455338290219, 0.169482879398], [ 0.782328963247, 0.548250162443, 0.321206558346]] # 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 = [[ 0.980636922767, 0.249198311148, 0.27270081656 ], [ 0.498133503096, 0.749955349842, 0.22987206136 ], [ 0.018042503477, 0.750807627426, 0.725324576308], [ 0.499634159271, 0.250054835983, 0.77228020624 ], [-0.000062443003, -0.000199350202, 0.000038990941], [-0.000057676573, 0.500209765929, 0.000042369993], [ 0.514847532464, 0.250000703264, 0.486614598963], [ 0.426300398393, 0.248909774634, 0.098776507776], [ 0.934039990031, 0.748866983939, 0.400898333423], [ 0.573237515727, 0.75111004485 , 0.901403774042], [ 0.069758750343, 0.25116871175 , 0.601547029257], [ 0.756207990147, 0.248093635829, 0.102247625506], [ 0.259649353129, 0.747930280062, 0.388972738204], [ 0.243331361158, 0.75191550128 , 0.897323897596], [ 0.750283332244, 0.252337801188, 0.621806503539], [ 0.141430202641, 0.252284167164, 0.45551422046 ], [ 0.690266300876, 0.752309533845, 0.044021180562], [ 0.832891140216, 0.747953457131, 0.543812309417], [ 0.30913428113 , 0.247692304173, 0.956356783866], [ 0.281870323574, 0.042911827495, 0.17022846433 ], [ 0.783906034131, 0.949942501122, 0.322245432573], [ 0.717578310342, 0.545028232074, 0.830458606695], [ 0.217301267327, 0.453917824632, 0.679322309808], [ 0.718016083045, 0.956198759279, 0.82977769309 ], [ 0.217327532979, 0.047082664719, 0.677972458779], [ 0.282309913054, 0.455896132324, 0.169561446902], [ 0.783999824549, 0.549111504625, 0.320876213072]] # 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 = [[ 0.980663757669, 0.250282462636, 0.272879921562], [ 0.498121615045, 0.749505641855, 0.229812491699], [ 0.018124066452, 0.750688556022, 0.725322035013], [ 0.499864143398, 0.251042483292, 0.772143056034], [-0.000070095744, 0.000014615462, 0.000021099266], [-0.000041615338, 0.500385544545, 0.000049478527], [ 0.513239856018, 0.186546766491, 0.488067851353], [ 0.426297977886, 0.249340619632, 0.098783753455], [ 0.934043718069, 0.749337841232, 0.400816398034], [ 0.573287773986, 0.75121639489 , 0.901376244186], [ 0.069422679232, 0.252024775214, 0.601410165995], [ 0.756194513492, 0.248475756771, 0.102297325895], [ 0.259617537271, 0.750844510017, 0.388893136018], [ 0.243387249855, 0.751995372727, 0.897310342184], [ 0.749330990194, 0.254133191312, 0.620778798095], [ 0.143878397103, 0.253975145592, 0.455592538161], [ 0.69029552688 , 0.75223161682 , 0.044010307281], [ 0.833002658339, 0.751196865541, 0.543761880777], [ 0.309158303502, 0.248149967951, 0.95632899884 ], [ 0.281559504815, 0.043430376401, 0.170131994387], [ 0.782273206641, 0.950729379114, 0.322379673943], [ 0.717302812007, 0.545041574358, 0.830398142986], [ 0.21523015584 , 0.4536519252 , 0.679941424701], [ 0.718248303042, 0.956347218332, 0.829778906071], [ 0.218854398938, 0.047220665656, 0.677576032083], [ 0.282685329183, 0.45636153788 , 0.169697754516], [ 0.786034745825, 0.549798939243, 0.320437408818]] # 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 = [[ 0.980937956106, 0.251071734079, 0.273496880543], [ 0.498298097669, 0.748959458362, 0.229786727494], [ 0.018257186185, 0.750100741762, 0.725271202398], [ 0.500461655046, 0.251740179631, 0.771501144741], [-0.00004613262 , 0.000110780258, 0.000003760317], [-0.000016081208, 0.500343320989, 0.000033818574], [ 0.5085202722 , 0.123376599924, 0.492401733773], [ 0.42634923496 , 0.249606970943, 0.09880262611 ], [ 0.934031858926, 0.749722153003, 0.400665395954], [ 0.573422658093, 0.751030155475, 0.9012783729 ], [ 0.068571175044, 0.252022617506, 0.600775766395], [ 0.75627640022 , 0.248687936996, 0.102507832145], [ 0.259507916628, 0.753634423733, 0.38871599574 ], [ 0.243481604969, 0.751852041797, 0.89724183037 ], [ 0.746507187287, 0.25278785904 , 0.617736114298], [ 0.151075573933, 0.252591306765, 0.455754089654], [ 0.690323572891, 0.752000609479, 0.04397212208 ], [ 0.83335123249 , 0.754038703386, 0.543671265355], [ 0.309349875958, 0.248437869729, 0.956226403877], [ 0.281282367688, 0.043895417026, 0.170154937999], [ 0.780081830277, 0.951940596236, 0.322891618004], [ 0.716931899257, 0.544638361823, 0.830168302809], [ 0.212140976838, 0.45240610047 , 0.680493785459], [ 0.718548668205, 0.956270946966, 0.829710481012], [ 0.220508725903, 0.047047846738, 0.676954650449], [ 0.283124539344, 0.456588639047, 0.169914103988], [ 0.788718583705, 0.550312228317, 0.319866210798]] # 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 = [[ 0.981173614761, 0.251627888335, 0.274212935041], [ 0.498437151802, 0.748438807863, 0.229826139701], [ 0.018446287956, 0.749320810466, 0.725177565014], [ 0.500999541413, 0.252167362522, 0.77079327565 ], [-0.000025577512, 0.00012639683 , -0.000004479953], [-0.000004345193, 0.500234964797, 0.00001583714 ], [ 0.503685853334, 0.061115406358, 0.49671959504 ], [ 0.426348530317, 0.249783229416, 0.098851378932], [ 0.933944263056, 0.750216999403, 0.400530880131], [ 0.573558495118, 0.750718652342, 0.901183121699], [ 0.067385063959, 0.251217148218, 0.600126574081], [ 0.756327292278, 0.248809632284, 0.102715573805], [ 0.259326742226, 0.756682106661, 0.388561008146], [ 0.243558771316, 0.751619946679, 0.897157124095], [ 0.743490677959, 0.247972260899, 0.614411824895], [ 0.158959086443, 0.247825900429, 0.456068615359], [ 0.69034019925 , 0.751710558538, 0.043953814506], [ 0.83372867331 , 0.756974032972, 0.543596909277], [ 0.309505327258, 0.248642072601, 0.956132128733], [ 0.280976732652, 0.044304804939, 0.170270710987], [ 0.776884415106, 0.953601479104, 0.323947762734], [ 0.71651467088 , 0.544034832865, 0.829895449543], [ 0.208537402355, 0.450596644885, 0.681106886287], [ 0.718920478169, 0.956014423838, 0.829629372239], [ 0.223463516652, 0.046353757668, 0.675853524403], [ 0.283551628458, 0.456760344567, 0.170153813451], [ 0.791954408014, 0.551048760271, 0.319109847597]] # 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 = [[ 0.981262380009, 0.251735943838, 0.275100744335], [ 0.498505652412, 0.747987460897, 0.230158771285], [ 0.018740659276, 0.748264452097, 0.724905758847], [ 0.501490997043, 0.252018517615, 0.769843344217], [-0.000004224171, 0.000000785311, -0.000000446222], [-0.000001587584, 0.499998262675, -0.000000704863], [ 0.499996398821, 0.000002595841, 0.499999501641], [ 0.426256530727, 0.249794344057, 0.098944277363], [ 0.933779555787, 0.750959513793, 0.400595783392], [ 0.573749245668, 0.750204701463, 0.90106474866 ], [ 0.06632581076 , 0.249037899261, 0.599366257294], [ 0.756344872103, 0.248749098056, 0.103009436552], [ 0.259357193976, 0.760807794653, 0.388919916898], [ 0.24364640676 , 0.751249133393, 0.896989006177], [ 0.740573694122, 0.239193862359, 0.611084507162], [ 0.16704163927 , 0.239289859377, 0.456511654025], [ 0.690294888142, 0.751334600025, 0.043991465223], [ 0.832932828572, 0.760706300514, 0.543510588742], [ 0.309700266257, 0.248663851647, 0.956002772571], [ 0.280555175826, 0.044568215952, 0.170570780146], [ 0.770684294187, 0.955821108424, 0.326819139231], [ 0.716042432329, 0.543122120301, 0.829526395877], [ 0.204229533444, 0.447909292506, 0.681669561656], [ 0.719447102119, 0.955437302382, 0.829429326656], [ 0.229306272528, 0.044173548388, 0.67318363493 ], [ 0.283953853343, 0.456870561149, 0.170472589289], [ 0.795762599269, 0.552102651857, 0.318327174315]] # 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_B.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_B.nc', optimizer_method=LBFGS(), preoptimization=False, climbing_image=True, ) nlsave('neb_B.nc', neb_configuration) nlprint(neb_configuration)