!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! VERIFICATION CHECK: vc-forces-numerical-derivative !!!!! !!!!! !!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Description: Comparison of the analytical forces obtained from the model with forces computed by numerical differentiation using Richardson extrapolation for a randomly distorted non-periodic structure based off the equilibrium face-centered cubic (fcc) structure. Separate configurations are tested for each species supported by the model, as well as one containing a random distribution of all species. Configurations used for testing are provided as auxiliary files. Author: Ellad Tadmor ----------------------------------------------------------------------------------------------------- Results for KIM Model : MEAM_LAMMPS_WeiZhouLi_2019_BeO__MO_344044439515_000 Supported species : Be O random seed = 13 perturbation amplitude = 0.250 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Be | a0 = 3.2290802001953125 | (Configuration in file "config-Be.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Be 1 5.991350155352803e-02 5.991350153993277e-02 1.35953e-11 1.05241e-11 2 -3.039884087002540e-01 -3.039884087046977e-01 4.44372e-12 9.47943e-11 3 -3.872415582225318e-01 -3.872415582447783e-01 2.22465e-11 8.43234e-11 ----------------------------------------------------------------------------------------------------- 2 Be 1 -7.789250795380370e-01 -7.789250794273143e-01 1.10723e-10 1.78570e-09 * 2 7.307739014646603e-01 7.307739014712160e-01 6.55576e-12 1.42040e-10 3 2.218901692134193e-01 2.218901692157816e-01 2.36233e-12 1.85243e-10 ----------------------------------------------------------------------------------------------------- 3 Be 1 6.376305252211854e-01 6.376305252283165e-01 7.13118e-12 9.34272e-10 2 1.619482281408925e-01 1.619482281235888e-01 1.73036e-11 4.05602e-10 3 -8.032238197187709e-01 -8.032238197027689e-01 1.60020e-11 2.18101e-09 * ----------------------------------------------------------------------------------------------------- 4 Be 1 5.530660745079907e-01 5.530660745165336e-01 8.54283e-12 9.70782e-11 2 9.193938611216214e-02 9.193938611182692e-02 3.35218e-13 5.37119e-11 3 6.030684463010098e-01 6.030684462796480e-01 2.13618e-11 7.05985e-11 ----------------------------------------------------------------------------------------------------- 5 Be 1 3.290826697864034e-01 3.290826698105241e-01 2.41206e-11 8.83886e-11 2 2.403574950444693e-01 2.403574950990718e-01 5.46026e-11 2.62328e-09 * 3 3.614301532010114e-01 3.614301531947272e-01 6.28414e-12 1.14531e-10 ----------------------------------------------------------------------------------------------------- 6 Be 1 -3.462262525726620e-01 -3.462262525218363e-01 5.08257e-11 3.06299e-10 2 1.957106165201976e-01 1.957106165183027e-01 1.89490e-12 1.44824e-10 3 4.058836230987223e-01 4.058836231127579e-01 1.40357e-11 1.12288e-11 ----------------------------------------------------------------------------------------------------- 7 Be 1 3.881848021293363e-01 3.881848021416507e-01 1.23145e-11 3.20391e-09 * 2 -1.406939741011201e+00 -1.406939741030764e+00 1.95630e-11 1.03106e-10 3 -1.804669709615832e+00 -1.804669709515054e+00 1.00778e-10 8.48626e-11 ----------------------------------------------------------------------------------------------------- 8 Be 1 -1.423664558251654e+00 -1.423664558335417e+00 8.37630e-11 3.81823e-10 2 -1.880866188948281e+00 -1.880866188930059e+00 1.82219e-11 3.94002e-09 * 3 -2.666640724951012e-01 -2.666640724820732e-01 1.30279e-11 4.42851e-09 * ----------------------------------------------------------------------------------------------------- 9 Be 1 4.634128671742062e-01 4.634128671634344e-01 1.07718e-11 5.94680e-11 2 -5.449221112700168e-01 -5.449221112528119e-01 1.72049e-11 7.98294e-10 3 -1.619990276113031e-01 -1.619990275992739e-01 1.20292e-11 1.20362e-10 ----------------------------------------------------------------------------------------------------- 10 Be 1 -7.699729076746210e-01 -7.699729076750029e-01 3.81917e-13 1.94519e-09 * 2 2.457168648745279e-01 2.457168648852336e-01 1.07056e-11 1.40423e-10 3 -8.226675002144296e-01 -8.226675002204055e-01 5.97589e-12 5.25092e-11 ----------------------------------------------------------------------------------------------------- 11 Be 1 -7.651914526045769e-01 -7.651914525699740e-01 3.46029e-11 1.96186e-09 * 2 -8.139251957211114e-01 -8.139251957288645e-01 7.75302e-12 1.91276e-09 * 3 4.785060747392524e-01 4.785060747388035e-01 4.48919e-13 2.21015e-10 ----------------------------------------------------------------------------------------------------- 12 Be 1 1.422765175039565e-01 1.422765174781614e-01 2.57951e-11 3.66489e-09 * 2 1.398759201698610e-01 1.398759201764219e-01 6.56084e-12 1.73384e-09 * 3 3.380906456115158e-01 3.380906456180152e-01 6.49936e-12 8.85275e-11 ----------------------------------------------------------------------------------------------------- 13 Be 1 -7.114268935237318e-01 -7.114268935062792e-01 1.74526e-11 1.62064e-09 2 -1.038191188491649e+00 -1.038191188493814e+00 2.16471e-12 9.35239e-11 3 -2.019010624229816e+00 -2.019010624246350e+00 1.65343e-11 3.75575e-10 ----------------------------------------------------------------------------------------------------- 14 Be 1 3.205331822341947e-01 3.205331822578128e-01 2.36181e-11 6.79448e-11 2 2.024891864137897e-01 2.024891864059475e-01 7.84228e-12 1.84831e-10 3 -1.746616177132437e-01 -1.746616177292017e-01 1.59580e-11 5.63265e-11 ----------------------------------------------------------------------------------------------------- 15 Be 1 1.990314952477855e+00 1.990314952483308e+00 5.45297e-12 8.50418e-11 2 4.461794551365657e-01 4.461794551461078e-01 9.54209e-12 2.91606e-10 3 7.048685587899198e-01 7.048685588104120e-01 2.04922e-11 1.19243e-10 ----------------------------------------------------------------------------------------------------- 16 Be 1 1.061368626777004e+00 1.061368626774874e+00 2.12963e-12 2.30004e-10 2 1.413914029624853e+00 1.413914029631747e+00 6.89382e-12 1.50749e-10 3 8.677752311650756e-01 8.677752311635980e-01 1.47760e-12 4.54001e-10 ----------------------------------------------------------------------------------------------------- 17 Be 1 -7.488376103902691e-01 -7.488376104006904e-01 1.04213e-11 8.77690e-11 2 5.463459429176554e-02 5.463459427920931e-02 1.25562e-11 4.77608e-11 3 -3.466961561237268e-01 -3.466961561209610e-01 2.76579e-12 1.61615e-10 ----------------------------------------------------------------------------------------------------- 18 Be 1 4.382089209278111e-01 4.382089209136592e-01 1.41520e-11 4.21186e-11 2 1.693080190431037e+00 1.693080190430768e+00 2.68674e-13 2.70522e-10 3 -1.338444293775561e+00 -1.338444293731135e+00 4.44254e-11 2.21751e-10 ----------------------------------------------------------------------------------------------------- 19 Be 1 5.781434453337743e-01 5.781434453407960e-01 7.02172e-12 1.40155e-10 2 -1.959456759846103e-01 -1.959456759773265e-01 7.28381e-12 7.20827e-11 3 8.910437946991854e-01 8.910437947432031e-01 4.40177e-11 1.24716e-10 ----------------------------------------------------------------------------------------------------- 20 Be 1 -2.314764519901163e-02 -2.314764520268509e-02 3.67345e-12 4.63397e-10 2 4.607527734075021e-01 4.607527734069418e-01 5.60385e-13 2.72717e-10 3 -1.090620715877467e-01 -1.090620716337919e-01 4.60452e-11 4.59926e-10 ----------------------------------------------------------------------------------------------------- 21 Be 1 -9.170135567237475e-01 -9.170135567659425e-01 4.21950e-11 2.27278e-09 * 2 -3.463741826853277e-03 -3.463741835025829e-03 8.17255e-12 5.05130e-10 3 4.534206873827117e-01 4.534206873829972e-01 2.85549e-13 4.96230e-10 ----------------------------------------------------------------------------------------------------- 22 Be 1 3.491307745089597e-01 3.491307744659348e-01 4.30249e-11 1.64500e-10 2 1.793280355871755e+00 1.793280355877682e+00 5.92748e-12 1.06113e-10 3 1.521076898541999e+00 1.521076898552519e+00 1.05200e-11 1.40661e-10 ----------------------------------------------------------------------------------------------------- 23 Be 1 -2.068184522958204e-01 -2.068184522969921e-01 1.17170e-12 3.06791e-10 2 2.835243762443143e-01 2.835243762500748e-01 5.76056e-12 3.46360e-11 3 2.690575123446172e-01 2.690575123274745e-01 1.71426e-11 1.14231e-10 ----------------------------------------------------------------------------------------------------- 24 Be 1 7.180316942982434e-01 7.180316942878520e-01 1.03915e-11 3.42961e-09 * 2 -5.579533450220395e-01 -5.579533449746900e-01 4.73496e-11 3.22802e-09 * 3 -6.539120527363092e-02 -6.539120524417578e-02 2.94551e-11 3.97615e-10 ----------------------------------------------------------------------------------------------------- 25 Be 1 -3.967496240318673e-01 -3.967496240620265e-01 3.01592e-11 1.30448e-10 2 -7.274070114461952e-01 -7.274070114541343e-01 7.93909e-12 2.49492e-10 3 1.558967894789236e-01 1.558967894601927e-01 1.87309e-11 2.24748e-10 ----------------------------------------------------------------------------------------------------- 26 Be 1 -3.461723436533741e-01 -3.461723436370046e-01 1.63695e-11 1.44060e-10 2 1.066801461714237e+00 1.066801461671304e+00 4.29337e-11 1.43544e-09 3 -1.264444166513182e+00 -1.264444166479312e+00 3.38700e-11 2.96000e-10 ----------------------------------------------------------------------------------------------------- 27 Be 1 6.328897513139481e-01 6.328897513374760e-01 2.35280e-11 1.92108e-09 * 2 -2.593513399885336e+00 -2.593513399865488e+00 1.98477e-11 1.18831e-10 3 7.282235103443767e-01 7.282235103408111e-01 3.56559e-12 4.34245e-09 * ----------------------------------------------------------------------------------------------------- 28 Be 1 -1.772926261411669e+00 -1.772926261400557e+00 1.11122e-11 5.49936e-11 2 1.497647068684984e+00 1.497647068693655e+00 8.67106e-12 1.14733e-10 3 4.676346040623585e-01 4.676346040453018e-01 1.70566e-11 5.30817e-10 ----------------------------------------------------------------------------------------------------- 29 Be 1 -7.047379548389548e-01 -7.047379548438555e-01 4.90064e-12 1.72679e-10 2 -6.826112238395071e-01 -6.826112236651498e-01 1.74357e-10 5.27377e-11 3 8.685918779956375e-01 8.685918779139489e-01 8.16887e-11 3.28129e-11 ----------------------------------------------------------------------------------------------------- 30 Be 1 1.337909260963817e-01 1.337909260979906e-01 1.60899e-12 2.30686e-10 2 2.594248391807925e-01 2.594248392369788e-01 5.61863e-11 7.12292e-11 3 -2.547865782192715e-02 -2.547865784922587e-02 2.72987e-11 6.61863e-10 ----------------------------------------------------------------------------------------------------- 31 Be 1 4.787353899050760e-01 4.787353898730722e-01 3.20037e-11 1.44253e-10 2 -8.982865529916275e-01 -8.982865530716143e-01 7.99868e-11 1.53915e-10 3 -1.672875894674896e-01 -1.672875893932317e-01 7.42580e-11 8.69093e-10 ----------------------------------------------------------------------------------------------------- 32 Be 1 6.370959709601425e-01 6.370959709201904e-01 3.99520e-11 1.00960e-10 2 6.699630418103157e-01 6.699630417780871e-01 3.22287e-11 1.04049e-10 3 4.204834934145532e-01 4.204834934015376e-01 1.30156e-11 9.82812e-11 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 21, direction = 2: |F_model - F_numer| error = ----------------------- = 2.35946e-09 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = O | a0 = 8.375 | (Configuration in file "config-O.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 O 1 -1.123703642950260e+00 -1.123703642939049e+00 1.12110e-11 7.68177e-11 2 -1.150336571118790e+00 -1.150336571131746e+00 1.29561e-11 8.18050e-11 3 -1.021760345901974e+00 -1.021760345910007e+00 8.03313e-12 2.76135e-11 ----------------------------------------------------------------------------------------------------- 2 O 1 2.179626524470167e-01 2.179626524425042e-01 4.51247e-12 1.25880e-10 2 -7.477654571969115e-01 -7.477654572055304e-01 8.61899e-12 3.58450e-10 3 -2.500240719914030e+00 -2.500240719920340e+00 6.30962e-12 4.73244e-11 ----------------------------------------------------------------------------------------------------- 3 O 1 -2.416106317816889e-01 -2.416106317526636e-01 2.90253e-11 9.00594e-11 2 -2.704362317471795e+00 -2.704362317511801e+00 4.00053e-11 2.75604e-10 3 4.777365078987404e-02 4.777365078520283e-02 4.67121e-12 5.86808e-10 ----------------------------------------------------------------------------------------------------- 4 O 1 -2.421468505554542e+00 -2.421468505541367e+00 1.31748e-11 1.66467e-11 2 -1.044452282829656e-01 -1.044452282670077e-01 1.59579e-11 1.64959e-11 3 -1.762995400330352e-01 -1.762995400694665e-01 3.64313e-11 4.55758e-10 ----------------------------------------------------------------------------------------------------- 5 O 1 3.956305681258051e-01 3.956305681229866e-01 2.81847e-12 5.96153e-11 2 -1.618806374105932e+00 -1.618806374164100e+00 5.81681e-11 1.30176e-11 3 -1.371730718356334e+00 -1.371730718363149e+00 6.81544e-12 7.92915e-11 ----------------------------------------------------------------------------------------------------- 6 O 1 1.480351464572124e+00 1.480351464575417e+00 3.29292e-12 3.47081e-10 2 -4.126426820347320e-01 -4.126426820311158e-01 3.61622e-12 2.81643e-10 3 -1.439693876642195e+00 -1.439693876636666e+00 5.52891e-12 5.20470e-11 ----------------------------------------------------------------------------------------------------- 7 O 1 1.287960845900321e+00 1.287960845897927e+00 2.39453e-12 3.54263e-11 2 -1.487028456511093e+00 -1.487028456525441e+00 1.43479e-11 4.67817e-11 3 -3.804304446949023e-01 -3.804304447029468e-01 8.04457e-12 7.43848e-10 ----------------------------------------------------------------------------------------------------- 8 O 1 -5.021153226591970e-01 -5.021153226533218e-01 5.87519e-12 6.34529e-11 2 7.528456413894121e-01 7.528456413907273e-01 1.31517e-12 6.82002e-11 3 -4.209168016174836e-01 -4.209168015960308e-01 2.14528e-11 2.72681e-10 ----------------------------------------------------------------------------------------------------- 9 O 1 -1.882740328042382e+00 -1.882740328013172e+00 2.92100e-11 6.51959e-10 2 1.509442737549313e-01 1.509442737516991e-01 3.23228e-12 1.78056e-10 3 -1.734558066479945e+00 -1.734558066475358e+00 4.58766e-12 1.08308e-10 ----------------------------------------------------------------------------------------------------- 10 O 1 -5.781186659952260e-01 -5.781186659904383e-01 4.78773e-12 1.58124e-10 2 1.755672319013444e+00 1.755672319029103e+00 1.56588e-11 1.28854e-10 3 -2.099606575512231e+00 -2.099606575519311e+00 7.07967e-12 2.66719e-09 * ----------------------------------------------------------------------------------------------------- 11 O 1 -1.887107823190932e-01 -1.887107823295956e-01 1.05024e-11 1.50826e-10 2 6.593853169729463e-01 6.593853169602522e-01 1.26942e-11 8.10704e-11 3 -9.428339022671655e-01 -9.428339022550970e-01 1.20685e-11 6.23808e-10 ----------------------------------------------------------------------------------------------------- 12 O 1 -1.900485250381099e+00 -1.900485250380194e+00 9.05054e-13 5.69266e-10 2 1.499694419240260e+00 1.499694419231610e+00 8.65064e-12 5.32596e-11 3 7.067628826181005e-02 7.067628825660714e-02 5.20291e-12 1.12315e-09 ----------------------------------------------------------------------------------------------------- 13 O 1 7.893126993147204e-01 7.893126992795598e-01 3.51605e-11 3.78908e-10 2 3.618127683401988e-01 3.618127683071004e-01 3.30984e-11 1.72148e-09 * 3 -2.627640700729650e+00 -2.627640700674749e+00 5.49010e-11 1.07191e-09 ----------------------------------------------------------------------------------------------------- 14 O 1 9.415531998209266e-01 9.415531998511918e-01 3.02652e-11 5.01482e-09 * 2 9.279819065809777e-01 9.279819065825572e-01 1.57951e-12 2.66947e-09 * 3 -1.161075286980502e+00 -1.161075286972951e+00 7.55085e-12 7.63642e-11 ----------------------------------------------------------------------------------------------------- 15 O 1 2.869188593821467e+00 2.869188593802801e+00 1.86660e-11 1.94134e-10 2 4.452996924940572e-02 4.452996926204002e-02 1.26343e-11 5.52735e-11 3 -2.501323290318788e-01 -2.501323290356762e-01 3.79746e-12 8.63021e-11 ----------------------------------------------------------------------------------------------------- 16 O 1 -6.827402206484580e-02 -6.827402207438484e-02 9.53904e-12 1.38818e-10 2 2.274385586310823e+00 2.274385586343399e+00 3.25762e-11 8.82201e-11 3 8.869556428251295e-01 8.869556428305686e-01 5.43909e-12 1.13796e-10 ----------------------------------------------------------------------------------------------------- 17 O 1 -1.837257861050422e+00 -1.837257861055354e+00 4.93139e-12 9.09564e-11 2 -1.521327800546519e+00 -1.521327800550705e+00 4.18532e-12 1.27395e-10 3 4.128564322385005e-02 4.128564321225980e-02 1.15902e-11 1.40393e-10 ----------------------------------------------------------------------------------------------------- 18 O 1 -1.070352616211242e-01 -1.070352615936997e-01 2.74245e-11 9.76901e-11 2 -1.043503071560502e+00 -1.043503071558845e+00 1.65712e-12 1.37771e-10 3 -8.257103116764812e-01 -8.257103117020158e-01 2.55346e-11 3.99177e-10 ----------------------------------------------------------------------------------------------------- 19 O 1 -2.423627449375959e-01 -2.423627449221178e-01 1.54780e-11 9.74408e-11 2 -2.186088404175032e+00 -2.186088404184124e+00 9.09184e-12 1.36281e-10 3 2.006788613045450e+00 2.006788613042829e+00 2.62146e-12 6.37321e-11 ----------------------------------------------------------------------------------------------------- 20 O 1 -2.114359822947495e+00 -2.114359822945259e+00 2.23643e-12 1.15532e-10 2 -9.473344668828883e-02 -9.473344669263589e-02 4.34706e-12 1.20272e-10 3 1.551150063858346e+00 1.551150063887121e+00 2.87750e-11 3.39253e-11 ----------------------------------------------------------------------------------------------------- 21 O 1 7.126159907679439e-02 7.126159909210755e-02 1.53132e-11 5.07104e-11 2 -2.743720562707208e+00 -2.743720562715473e+00 8.26450e-12 1.28850e-10 3 4.482723982714177e-01 4.482723982761837e-01 4.76597e-12 3.40818e-11 ----------------------------------------------------------------------------------------------------- 22 O 1 3.083743572496324e+00 3.083743572523480e+00 2.71561e-11 7.05147e-10 2 -7.624103739183478e-01 -7.624103739323306e-01 1.39828e-11 5.31887e-10 3 2.727141105663089e-01 2.727141105704888e-01 4.17988e-12 5.74108e-11 ----------------------------------------------------------------------------------------------------- 23 O 1 1.062743031286234e+00 1.062743031280758e+00 5.47584e-12 1.65679e-10 2 -1.209270863719096e+00 -1.209270863724943e+00 5.84732e-12 2.30730e-10 3 1.063782368192200e+00 1.063782368186344e+00 5.85598e-12 1.51774e-10 ----------------------------------------------------------------------------------------------------- 24 O 1 -4.359976719066433e-01 -4.359976719063789e-01 2.64400e-13 1.00988e-10 2 4.884612844915514e-01 4.884612845218232e-01 3.02719e-11 5.56540e-10 3 2.442765208589296e+00 2.442765208589079e+00 2.17604e-13 9.32561e-11 ----------------------------------------------------------------------------------------------------- 25 O 1 -3.064739484205251e+00 -3.064739484222258e+00 1.70073e-11 9.19029e-11 2 2.771881723522428e-01 2.771881723514580e-01 7.84761e-13 3.60572e-10 3 5.473503328408138e-01 5.473503328492275e-01 8.41371e-12 1.95676e-10 ----------------------------------------------------------------------------------------------------- 26 O 1 -2.064229543861686e-02 -2.064229541950955e-02 1.91073e-11 9.35835e-11 2 3.274142102251649e+00 3.274142102252971e+00 1.32205e-12 1.85767e-10 3 1.911209890523248e-01 1.911209889956059e-01 5.67189e-11 7.79529e-11 ----------------------------------------------------------------------------------------------------- 27 O 1 2.114457600649366e-01 2.114457601100298e-01 4.50932e-11 9.04033e-11 2 6.624566140524843e-01 6.624566140263466e-01 2.61378e-11 7.50134e-11 3 3.177704477129575e+00 3.177704477240630e+00 1.11055e-10 3.48590e-10 ----------------------------------------------------------------------------------------------------- 28 O 1 -1.394246291638433e+00 -1.394246291620125e+00 1.83085e-11 1.26734e-09 * 2 1.161364488086096e+00 1.161364488073439e+00 1.26574e-11 1.91631e-10 3 1.153568139806898e+00 1.153568139805646e+00 1.25144e-12 1.52865e-10 ----------------------------------------------------------------------------------------------------- 29 O 1 1.526855445753851e+00 1.526855445755672e+00 1.82077e-12 5.03106e-11 2 -5.842268640391897e-01 -5.842268640685396e-01 2.93500e-11 1.30408e-10 3 -1.073133731587859e+00 -1.073133731564220e+00 2.36395e-11 1.69259e-10 ----------------------------------------------------------------------------------------------------- 30 O 1 1.682278907811862e+00 1.682278907808246e+00 3.61533e-12 1.11847e-10 2 1.689391031212987e+00 1.689391031217145e+00 4.15845e-12 1.19134e-10 3 -3.724880516747365e-02 -3.724880516871709e-02 1.24344e-12 2.53037e-10 ----------------------------------------------------------------------------------------------------- 31 O 1 2.068545337759571e+00 2.068545337745019e+00 1.45515e-11 5.12601e-10 2 5.214222125488088e-01 5.214222125374139e-01 1.13949e-11 2.91090e-09 * 3 1.950496228436710e+00 1.950496228437766e+00 1.05671e-12 2.86711e-11 ----------------------------------------------------------------------------------------------------- 32 O 1 4.350349072419654e-01 4.350349072499148e-01 7.94947e-12 2.15877e-09 * 2 1.868990368228184e+00 1.868990368250723e+00 2.25395e-11 1.40247e-10 3 2.210608001703138e+00 2.210608001712695e+00 9.55769e-12 5.51381e-11 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 26, direction = 1: |F_model - F_numer| error = ----------------------- = 9.25639e-10 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MIXED STRUCTURE -- Species = Be O | a0 = 5.9679487134526426 | (Configuration in file "config-BeO.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 O 1 -1.671719456429669e-01 -1.671719456498624e-01 6.89551e-12 4.09740e-11 2 6.333421888370747e-02 6.333421888840993e-02 4.70246e-12 3.23391e-11 3 -1.318660220725816e-01 -1.318660220748594e-01 2.27773e-12 3.26686e-11 ----------------------------------------------------------------------------------------------------- 2 Be 1 -7.594194037170127e-02 -7.594194037255807e-02 8.56801e-13 5.88041e-10 * 2 -1.030552061958295e-01 -1.030552061963045e-01 4.74953e-13 4.64687e-11 3 2.749813117268081e-01 2.749813117259315e-01 8.76632e-13 3.52677e-11 ----------------------------------------------------------------------------------------------------- 3 O 1 4.266804085104732e-01 4.266804085082708e-01 2.20240e-12 2.33925e-11 2 2.383984448687350e-01 2.383984448609392e-01 7.79576e-12 8.14514e-11 3 -9.495836915519010e-02 -9.495836915355876e-02 1.63133e-12 1.46339e-11 ----------------------------------------------------------------------------------------------------- 4 Be 1 1.407268795350118e-01 1.407268795339017e-01 1.11014e-12 5.62672e-11 2 -9.722037150848790e-02 -9.722037150923547e-02 7.47569e-13 3.67081e-11 3 -1.539812383580567e-01 -1.539812383498645e-01 8.19217e-12 2.28317e-11 ----------------------------------------------------------------------------------------------------- 5 Be 1 6.642771033363841e-02 6.642771033425758e-02 6.19171e-13 1.10026e-11 2 2.390265690581493e-01 2.390265690494943e-01 8.65497e-12 2.78441e-12 3 1.685238605071913e-01 1.685238605061093e-01 1.08202e-12 2.92775e-11 ----------------------------------------------------------------------------------------------------- 6 Be 1 -2.530995912621911e-01 -2.530995912647377e-01 2.54669e-12 2.28756e-11 2 -9.129201249847743e-02 -9.129201249790994e-02 5.67490e-13 5.20091e-11 3 3.909403971808112e-01 3.909403971823617e-01 1.55043e-12 1.44534e-12 ----------------------------------------------------------------------------------------------------- 7 Be 1 -2.393914652524350e-01 -2.393914652543176e-01 1.88261e-12 7.64422e-11 2 2.290770918891466e-01 2.290770918902902e-01 1.14353e-12 5.82759e-11 3 -8.219784705936216e-02 -8.219784704590059e-02 1.34616e-11 2.16428e-11 ----------------------------------------------------------------------------------------------------- 8 Be 1 3.017487654568463e-01 3.017487654720288e-01 1.51826e-11 3.81677e-11 2 -4.479351655336031e-02 -4.479351654789208e-02 5.46824e-12 8.16251e-11 3 -1.969684505118799e-01 -1.969684505048678e-01 7.01206e-12 6.07807e-11 ----------------------------------------------------------------------------------------------------- 9 O 1 -7.765486377195248e-02 -7.765486376933528e-02 2.61720e-12 6.27166e-10 * 2 -1.675963645255238e-01 -1.675963645288917e-01 3.36789e-12 5.22451e-11 3 -3.089724335252660e-01 -3.089724335255370e-01 2.71005e-13 6.15695e-11 ----------------------------------------------------------------------------------------------------- 10 Be 1 1.328627901125745e-01 1.328627901025980e-01 9.97655e-12 1.90195e-11 2 -1.820809550959534e-01 -1.820809550974986e-01 1.54521e-12 2.38791e-11 3 8.765560511811946e-02 8.765560511376490e-02 4.35456e-12 4.14661e-11 ----------------------------------------------------------------------------------------------------- 11 O 1 4.663260230950474e-01 4.663260231181171e-01 2.30696e-11 4.86786e-11 2 -2.136720394383902e-01 -2.136720394297771e-01 8.61311e-12 5.67966e-11 3 -2.318777537967229e-01 -2.318777537880733e-01 8.64961e-12 1.48359e-10 ----------------------------------------------------------------------------------------------------- 12 O 1 -1.220220669683475e-01 -1.220220669663293e-01 2.01826e-12 1.27068e-11 2 5.103700820886571e-01 5.103700820791014e-01 9.55569e-12 4.48234e-11 3 3.728501108445179e-02 3.728501106753496e-02 1.69168e-11 2.49060e-11 ----------------------------------------------------------------------------------------------------- 13 Be 1 -1.466206104940341e-01 -1.466206104910166e-01 3.01750e-12 2.66783e-11 2 1.165310735824091e-01 1.165310735750690e-01 7.34009e-12 5.53270e-11 3 9.581996946911087e-02 9.581996947433713e-02 5.22626e-12 4.62725e-11 ----------------------------------------------------------------------------------------------------- 14 O 1 8.704278598230411e-02 8.704278598235395e-02 4.98351e-14 3.27757e-12 2 -5.231034675774621e-02 -5.231034675751169e-02 2.34521e-13 3.92650e-12 3 -1.124509544091725e-01 -1.124509544074546e-01 1.71789e-12 1.34081e-11 ----------------------------------------------------------------------------------------------------- 15 Be 1 -1.727011379223080e-01 -1.727011379264276e-01 4.11957e-12 1.70857e-11 2 -1.393909297173613e-01 -1.393909297190679e-01 1.70652e-12 5.54163e-11 3 -9.442144209766661e-02 -9.442144209548792e-02 2.17869e-12 8.83067e-12 ----------------------------------------------------------------------------------------------------- 16 O 1 -3.646212176841072e-01 -3.646212176860291e-01 1.92196e-12 2.91797e-11 2 -1.370952138025696e-01 -1.370952138078798e-01 5.31020e-12 1.84227e-11 3 -1.367881689257878e-01 -1.367881689263680e-01 5.80230e-13 6.03499e-11 ----------------------------------------------------------------------------------------------------- 17 O 1 -3.372111582124208e-01 -3.372111582083693e-01 4.05143e-12 3.76945e-11 2 -3.160965981732093e-02 -3.160965982008702e-02 2.76609e-12 1.13219e-11 3 3.901866664704158e-02 3.901866665137790e-02 4.33632e-12 3.68699e-11 ----------------------------------------------------------------------------------------------------- 18 O 1 4.000836347025419e-02 4.000836346261458e-02 7.63961e-12 5.95899e-11 2 -3.087405864895691e-01 -3.087405864857805e-01 3.78864e-12 3.51437e-11 3 -3.846766517124730e-01 -3.846766517132759e-01 8.02913e-13 1.41561e-10 ----------------------------------------------------------------------------------------------------- 19 O 1 -1.989789495977001e-01 -1.989789496022069e-01 4.50684e-12 2.00459e-11 2 -2.807413485048449e-01 -2.807413485054101e-01 5.65215e-13 2.09674e-11 3 2.753337076411825e-01 2.753337076408029e-01 3.79530e-13 3.97457e-11 ----------------------------------------------------------------------------------------------------- 20 Be 1 1.905098992626608e-01 1.905098992654116e-01 2.75080e-12 1.31391e-11 2 -5.042264534293234e-02 -5.042264534309512e-02 1.62780e-13 1.65821e-11 3 -1.343697088068957e-01 -1.343697088094218e-01 2.52609e-12 1.54852e-11 ----------------------------------------------------------------------------------------------------- 21 Be 1 2.407579247738784e-01 2.407579247744772e-01 5.98771e-13 2.98034e-11 2 2.152665416258177e-02 2.152665416670937e-02 4.12760e-12 1.58929e-11 3 1.560552791401686e-02 1.560552792010696e-02 6.09009e-12 2.13982e-11 ----------------------------------------------------------------------------------------------------- 22 O 1 -1.724159317994458e-01 -1.724159318011166e-01 1.67077e-12 1.16839e-11 2 -1.946383118582900e-01 -1.946383118596829e-01 1.39297e-12 5.12944e-11 3 -4.761927078092740e-01 -4.761927078073213e-01 1.95272e-12 3.62543e-11 ----------------------------------------------------------------------------------------------------- 23 Be 1 -1.015814212109703e-01 -1.015814212082097e-01 2.76057e-12 2.81195e-12 2 7.730606004435799e-02 7.730606003945971e-02 4.89828e-12 1.46114e-11 3 -1.314927278755720e-01 -1.314927278828345e-01 7.26250e-12 8.40841e-12 ----------------------------------------------------------------------------------------------------- 24 O 1 2.781526915983751e-01 2.781526915976597e-01 7.15428e-13 1.13259e-10 2 -2.935665300276843e-01 -2.935665300255841e-01 2.10021e-12 2.18641e-11 3 3.696841768072372e-01 3.696841768066192e-01 6.18006e-13 1.30518e-11 ----------------------------------------------------------------------------------------------------- 25 O 1 -4.683693619121049e-01 -4.683693619181978e-01 6.09285e-12 4.01485e-11 2 -2.331949819354869e-03 -2.331949814996595e-03 4.35827e-12 4.29292e-11 3 1.830540926622434e-01 1.830540926566513e-01 5.59211e-12 8.66260e-11 ----------------------------------------------------------------------------------------------------- 26 Be 1 1.154990170202479e-02 1.154990169749941e-02 4.52539e-12 1.00499e-11 2 -3.499438987132345e-02 -3.499438988096434e-02 9.64089e-12 1.88036e-11 3 2.674976362446360e-01 2.674976362448998e-01 2.63789e-13 4.08701e-12 ----------------------------------------------------------------------------------------------------- 27 O 1 -1.400246396389785e-01 -1.400246396492293e-01 1.02507e-11 6.79135e-10 * 2 5.844076572929943e-01 5.844076572953616e-01 2.36733e-12 1.35401e-11 3 2.090458279274793e-01 2.090458279345326e-01 7.05330e-12 3.14324e-11 ----------------------------------------------------------------------------------------------------- 28 Be 1 1.254968682342944e-01 1.254968682341422e-01 1.52212e-13 9.98202e-12 2 -4.700882243532230e-02 -4.700882243785877e-02 2.53646e-12 9.06694e-12 3 -1.367805360014700e-01 -1.367805359986871e-01 2.78283e-12 8.27137e-11 ----------------------------------------------------------------------------------------------------- 29 Be 1 7.897448854542349e-02 7.897448854546897e-02 4.54775e-14 3.96061e-11 2 1.854919397521591e-01 1.854919397505448e-01 1.61432e-12 7.50217e-10 * 3 1.729183050566538e-01 1.729183050562613e-01 3.92547e-13 8.39244e-11 ----------------------------------------------------------------------------------------------------- 30 O 1 2.583634316575034e-01 2.583634316588735e-01 1.37007e-12 2.53187e-11 2 9.796974832288644e-02 9.796974832336804e-02 4.81601e-13 2.00629e-11 3 2.255179662615877e-01 2.255179662601735e-01 1.41426e-12 5.34725e-11 ----------------------------------------------------------------------------------------------------- 31 O 1 2.858221730483437e-01 2.858221730434919e-01 4.85179e-12 7.09396e-10 * 2 3.193086154520667e-01 3.193086154458090e-01 6.25772e-12 4.91285e-12 3 2.311320557358540e-01 2.311320557344837e-01 1.37038e-12 2.95753e-11 ----------------------------------------------------------------------------------------------------- 32 Be 1 -9.364480357699032e-02 -9.364480357805419e-02 1.06387e-12 9.07963e-12 2 -2.101869551375087e-01 -2.101869551356909e-01 1.81782e-12 7.69557e-12 3 -2.360191058670541e-01 -2.360191058655993e-01 1.45473e-12 2.77596e-11 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 25, direction = 2: |F_model - F_numer| error = ----------------------- = 1.86894e-09 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 2.35946e-09 Machine precision = 2.22045e-16 Note: Lower grades can reflect errors in the analytical forces, a lack of smoothness in the potential, or loss of precision in the numerical derivative computation. Grade: A Comment: The letter grade A was assigned because the normalized error in the computation was 2.35946e-09 compared with a machine precision of 2.22045e-16. The letter grade was based on 'score=log10(error/eps)', with ranges A=[0, 7.5], B=(7.5, 10.0], C=(10.0, 12.5], D=(12.5, 15.0), F>15.0. 'A' is the best grade, and 'F' indicates failure.