!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_JangSeolLee_2019_CaZnMg__MO_708495328010_001 Supported species : Ca Mg Zn 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 = Ca | a0 = 5.580486297607422 | (Configuration in file "config-Ca.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ca 1 1.578792116603390e-01 1.578792116594223e-01 9.16739e-13 2.39145e-12 2 9.080698218929960e-02 9.080698219202617e-02 2.72657e-12 8.26226e-10 * 3 9.170021221232340e-02 9.170021221008327e-02 2.24012e-12 2.16186e-11 ----------------------------------------------------------------------------------------------------- 2 Ca 1 -1.644353434733292e-01 -1.644353434764399e-01 3.11068e-12 4.20425e-11 2 7.994424274335758e-02 7.994424274395617e-02 5.98591e-13 2.16333e-12 3 2.092929081382510e-01 2.092929081352475e-01 3.00349e-12 8.87131e-11 ----------------------------------------------------------------------------------------------------- 3 Ca 1 7.526004186225464e-02 7.526004185513335e-02 7.12129e-12 1.65837e-10 2 1.995833106030102e-01 1.995833106026830e-01 3.27155e-13 5.79057e-11 3 -1.134461253643290e-01 -1.134461253643044e-01 2.45914e-14 6.99943e-11 ----------------------------------------------------------------------------------------------------- 4 Ca 1 2.200390798404852e-01 2.200390798428245e-01 2.33927e-12 2.40190e-11 2 6.429357450038036e-03 6.429357451183303e-03 1.14527e-12 1.21285e-09 * 3 1.111717362632126e-03 1.111717363674869e-03 1.04274e-12 3.57743e-11 ----------------------------------------------------------------------------------------------------- 5 Ca 1 8.518561989298433e-02 8.518561989490196e-02 1.91763e-12 7.04643e-12 2 6.309654375153623e-02 6.309654375149033e-02 4.58938e-14 3.59858e-12 3 1.170875639845490e-01 1.170875639781958e-01 6.35328e-12 1.55977e-10 ----------------------------------------------------------------------------------------------------- 6 Ca 1 -1.355868201322281e-01 -1.355868201354455e-01 3.21740e-12 7.32182e-10 * 2 1.471487206654084e-01 1.471487206705499e-01 5.14150e-12 1.91836e-10 3 2.210777577038328e-01 2.210777576974808e-01 6.35203e-12 7.26363e-11 ----------------------------------------------------------------------------------------------------- 7 Ca 1 8.995040530466183e-02 8.995040530792750e-02 3.26567e-12 3.65409e-11 2 -2.788423337729414e-01 -2.788423337714014e-01 1.54005e-12 1.30188e-11 3 -3.856869456687264e-01 -3.856869456666810e-01 2.04536e-12 2.52637e-11 ----------------------------------------------------------------------------------------------------- 8 Ca 1 -3.563887700639906e-01 -3.563887700591614e-01 4.82914e-12 5.10683e-11 2 -4.076569421991235e-01 -4.076569421962549e-01 2.86854e-12 1.95259e-11 3 -2.090783495602928e-01 -2.090783495349069e-01 2.53859e-11 4.28834e-11 ----------------------------------------------------------------------------------------------------- 9 Ca 1 -6.369160357566011e-03 -6.369160365299577e-03 7.73357e-12 2.68208e-11 2 -2.474872357203275e-01 -2.474872357220706e-01 1.74308e-12 7.85239e-11 3 -1.275277069898502e-01 -1.275277069917101e-01 1.85990e-12 2.82313e-11 ----------------------------------------------------------------------------------------------------- 10 Ca 1 -1.202395053165998e-01 -1.202395053098718e-01 6.72792e-12 1.53175e-11 2 1.452794313731491e-01 1.452794313651465e-01 8.00263e-12 3.23416e-11 3 -1.520303617518451e-01 -1.520303617532930e-01 1.44793e-12 1.05499e-10 ----------------------------------------------------------------------------------------------------- 11 Ca 1 -1.294273880307525e-01 -1.294273880295169e-01 1.23551e-12 1.81825e-11 2 -2.099159869004601e-01 -2.099159868968268e-01 3.63340e-12 2.92300e-11 3 3.847761607162823e-01 3.847761607180260e-01 1.74366e-12 1.54644e-11 ----------------------------------------------------------------------------------------------------- 12 Ca 1 1.381834951868440e-01 1.381834951821970e-01 4.64698e-12 2.14056e-11 2 2.193905534479014e-01 2.193905534474609e-01 4.40536e-13 6.69492e-12 3 1.192385800393234e-01 1.192385800423194e-01 2.99606e-12 1.04045e-11 ----------------------------------------------------------------------------------------------------- 13 Ca 1 6.419142895248828e-02 6.419142895297435e-02 4.86070e-13 1.72413e-10 2 -2.514458198175339e-01 -2.514458198326647e-01 1.51308e-11 6.87083e-11 3 -3.639260295126560e-01 -3.639260295109799e-01 1.67610e-12 2.15086e-11 ----------------------------------------------------------------------------------------------------- 14 Ca 1 -1.914871338915595e-01 -1.914871338897579e-01 1.80153e-12 5.53575e-11 2 -1.422144061027053e-01 -1.422144061059699e-01 3.26456e-12 1.30862e-11 3 2.204351634326178e-01 2.204351634332746e-01 6.56725e-13 3.33134e-11 ----------------------------------------------------------------------------------------------------- 15 Ca 1 4.583996031610105e-01 4.583996031770955e-01 1.60850e-11 3.15654e-11 2 -2.579825918780460e-01 -2.579825918759504e-01 2.09566e-12 1.19464e-10 3 -5.512858076739137e-01 -5.512858076751181e-01 1.20448e-12 9.84183e-11 ----------------------------------------------------------------------------------------------------- 16 Ca 1 3.581344970323810e-01 3.581344970287433e-01 3.63776e-12 4.67011e-11 2 3.781646287260648e-01 3.781646287240532e-01 2.01156e-12 1.12399e-10 3 1.034991738471072e-01 1.034991738531308e-01 6.02358e-12 2.79663e-11 ----------------------------------------------------------------------------------------------------- 17 Ca 1 2.227565512742593e-03 2.227565508244871e-03 4.49772e-12 3.19899e-11 2 5.620395885321493e-02 5.620395885219191e-02 1.02303e-12 1.52197e-11 3 -5.875477970054100e-02 -5.875477969769099e-02 2.85001e-12 1.26388e-08 * ----------------------------------------------------------------------------------------------------- 18 Ca 1 2.175223003904748e-01 2.175223003902239e-01 2.50938e-13 2.14116e-11 2 1.582159107242011e-01 1.582159107433089e-01 1.91078e-11 6.31765e-11 3 5.840513547192364e-02 5.840513546585446e-02 6.06918e-12 4.00096e-11 ----------------------------------------------------------------------------------------------------- 19 Ca 1 7.146625353040120e-02 7.146625353083837e-02 4.37164e-13 4.88086e-11 2 5.975100667129665e-02 5.975100667181647e-02 5.19813e-13 6.55003e-11 3 -5.694215367608834e-02 -5.694215367759504e-02 1.50670e-12 1.48615e-10 ----------------------------------------------------------------------------------------------------- 20 Ca 1 1.012582728922909e-01 1.012582728888719e-01 3.41902e-12 2.78105e-10 2 1.590454015422115e-01 1.590454015472871e-01 5.07561e-12 9.45621e-12 3 -1.551744985782808e-01 -1.551744985737609e-01 4.51997e-12 5.26168e-10 * ----------------------------------------------------------------------------------------------------- 21 Ca 1 -2.621236909580306e-01 -2.621236909582981e-01 2.67564e-13 1.06073e-09 * 2 1.136226363706021e-01 1.136226363647138e-01 5.88830e-12 1.65901e-11 3 8.376269792987964e-02 8.376269792915705e-02 7.22589e-13 3.74692e-11 ----------------------------------------------------------------------------------------------------- 22 Ca 1 -1.871047343037608e-01 -1.871047343044186e-01 6.57779e-13 1.17515e-11 2 4.170604612471975e-01 4.170604612530260e-01 5.82850e-12 2.41114e-11 3 5.433919458843944e-01 5.433919458805010e-01 3.89344e-12 1.05204e-11 ----------------------------------------------------------------------------------------------------- 23 Ca 1 -1.230628034975932e-01 -1.230628034998258e-01 2.23259e-12 8.51399e-11 2 9.814625866193263e-02 9.814625866399514e-02 2.06250e-12 3.72269e-10 * 3 -1.113698235390918e-01 -1.113698235484505e-01 9.35878e-12 1.11398e-09 * ----------------------------------------------------------------------------------------------------- 24 Ca 1 1.107820069727787e-01 1.107820069588802e-01 1.38985e-11 1.40635e-09 * 2 1.141240531431200e-01 1.141240531349331e-01 8.18690e-12 2.01639e-11 3 -2.998744036182200e-01 -2.998744036126345e-01 5.58548e-12 1.30966e-10 ----------------------------------------------------------------------------------------------------- 25 Ca 1 -1.753817510816296e-01 -1.753817510852844e-01 3.65474e-12 3.12611e-10 * 2 -2.692157629092690e-01 -2.692157629078122e-01 1.45683e-12 2.39795e-11 3 2.000000687356738e-01 2.000000687583960e-01 2.27223e-11 3.85550e-11 ----------------------------------------------------------------------------------------------------- 26 Ca 1 -3.068540689009829e-01 -3.068540689038675e-01 2.88453e-12 6.94232e-11 2 1.770466862910607e-01 1.770466862926606e-01 1.59989e-12 5.35023e-11 3 -2.551242373358532e-01 -2.551242373235529e-01 1.23002e-11 7.30137e-11 ----------------------------------------------------------------------------------------------------- 27 Ca 1 2.488657835139461e-01 2.488657835389749e-01 2.50288e-11 8.86525e-11 2 -6.316496430853201e-01 -6.316496431158545e-01 3.05344e-11 6.27126e-11 3 6.564072912380549e-02 6.564072912828130e-02 4.47581e-12 5.86421e-11 ----------------------------------------------------------------------------------------------------- 28 Ca 1 -7.830073531847484e-02 -7.830073532409558e-02 5.62074e-12 4.74190e-11 2 1.341077501988978e-01 1.341077501958549e-01 3.04295e-12 3.91734e-11 3 -1.826368101117954e-01 -1.826368101101803e-01 1.61512e-12 1.77261e-10 ----------------------------------------------------------------------------------------------------- 29 Ca 1 -2.488553489146643e-01 -2.488553489089608e-01 5.70352e-12 7.36285e-11 2 -3.314843921135722e-01 -3.314843921087385e-01 4.83374e-12 5.36032e-11 3 3.821995547628280e-01 3.821995547580003e-01 4.82764e-12 1.39723e-10 ----------------------------------------------------------------------------------------------------- 30 Ca 1 -1.965302077817613e-01 -1.965302077821393e-01 3.77948e-13 3.21715e-11 2 4.079963677424095e-01 4.079963677340949e-01 8.31457e-12 8.64692e-11 3 1.828684021349533e-01 1.828684021842295e-01 4.92761e-11 5.77293e-11 ----------------------------------------------------------------------------------------------------- 31 Ca 1 7.690881652975484e-02 7.690881654871816e-02 1.89633e-11 1.91218e-10 2 -3.310913122189988e-01 -3.310913122081999e-01 1.07989e-11 2.23366e-11 3 1.387089883292791e-01 1.387089882998688e-01 2.94103e-11 9.05505e-11 ----------------------------------------------------------------------------------------------------- 32 Ca 1 2.058930797870851e-01 2.058930798034236e-01 1.63385e-11 3.73098e-11 2 1.338221643223880e-01 1.338221643376683e-01 1.52803e-11 3.66677e-11 3 -1.003387267281728e-01 -1.003387267256469e-01 2.52591e-12 5.05095e-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 = 17, direction = 1: |F_model - F_numer| error = ----------------------- = 2.01912e-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 = Mg | a0 = 4.527170181274414 | (Configuration in file "config-Mg.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Mg 1 -4.272856316399801e-01 -4.272856316413385e-01 1.35836e-12 9.04599e-12 2 -5.806305814992477e-01 -5.806305815032806e-01 4.03289e-12 9.72522e-12 3 -2.661596502042889e-01 -2.661596502074124e-01 3.12345e-12 1.86431e-11 ----------------------------------------------------------------------------------------------------- 2 Mg 1 7.043888445936364e-01 7.043888446064114e-01 1.27750e-11 5.22660e-11 2 1.589003810054098e-01 1.589003810023258e-01 3.08403e-12 1.17902e-09 * 3 -3.008523535320717e-01 -3.008523535410897e-01 9.01795e-12 5.78732e-11 ----------------------------------------------------------------------------------------------------- 3 Mg 1 2.197492093196995e-01 2.197492093207891e-01 1.08968e-12 1.60696e-09 * 2 -1.567488627443775e-01 -1.567488627552956e-01 1.09181e-11 3.90154e-11 3 -3.919207083889321e-01 -3.919207083860767e-01 2.85544e-12 1.26787e-10 ----------------------------------------------------------------------------------------------------- 4 Mg 1 -8.115539171910774e-02 -8.115539172128801e-02 2.18027e-12 5.32691e-11 2 7.394923961198290e-01 7.394923961225474e-01 2.71838e-12 1.04978e-10 3 -1.872347778127543e-01 -1.872347778014553e-01 1.12990e-11 4.29164e-11 ----------------------------------------------------------------------------------------------------- 5 Mg 1 -3.049359353766486e-01 -3.049359354110178e-01 3.43692e-11 2.50486e-09 * 2 -3.276377296789287e-01 -3.276377296821397e-01 3.21099e-12 1.87430e-09 * 3 -1.861227819288190e-01 -1.861227819332580e-01 4.43898e-12 8.19980e-12 ----------------------------------------------------------------------------------------------------- 6 Mg 1 2.328234803277590e-01 2.328234803376296e-01 9.87060e-12 1.96869e-11 2 -6.585023089939324e-02 -6.585023089878270e-02 6.10539e-13 3.07843e-11 3 1.264780845492699e-02 1.264780845472842e-02 1.98570e-13 3.33407e-10 ----------------------------------------------------------------------------------------------------- 7 Mg 1 1.007876751158118e-01 1.007876751230064e-01 7.19462e-12 4.08247e-11 2 1.240502959757675e-01 1.240502959785226e-01 2.75510e-12 1.09881e-10 3 -2.114055050224336e-01 -2.114055050020429e-01 2.03907e-11 2.11843e-11 ----------------------------------------------------------------------------------------------------- 8 Mg 1 5.478190054290716e-01 5.478190054389276e-01 9.85600e-12 1.95709e-10 2 -1.408975535125737e-01 -1.408975535054186e-01 7.15508e-12 8.38020e-11 3 3.311762489578589e-01 3.311762489576334e-01 2.25486e-13 6.03104e-11 ----------------------------------------------------------------------------------------------------- 9 Mg 1 9.791280604297994e-02 9.791280603743506e-02 5.54488e-12 1.66893e-11 2 1.259394552809321e-01 1.259394552818729e-01 9.40803e-13 5.68767e-11 3 2.102971661526554e-01 2.102971661556375e-01 2.98203e-12 1.50847e-11 ----------------------------------------------------------------------------------------------------- 10 Mg 1 -2.670239293053294e-01 -2.670239293014322e-01 3.89727e-12 4.17852e-11 2 -4.204111660349606e-02 -4.204111660193614e-02 1.55993e-12 3.84102e-11 3 -1.778650567045634e-01 -1.778650567018364e-01 2.72701e-12 1.13062e-09 * ----------------------------------------------------------------------------------------------------- 11 Mg 1 -1.145298395847201e+00 -1.145298395831774e+00 1.54272e-11 1.03797e-10 2 3.484182624977316e-01 3.484182625102213e-01 1.24898e-11 2.91903e-11 3 1.390783086559915e-01 1.390783086462697e-01 9.72178e-12 4.11133e-11 ----------------------------------------------------------------------------------------------------- 12 Mg 1 1.072372670379560e-01 1.072372670398445e-01 1.88850e-12 4.99092e-12 2 -2.141185207035452e-01 -2.141185207165685e-01 1.30233e-11 1.73648e-11 3 -9.679905977887310e-02 -9.679905976937005e-02 9.50305e-12 2.24993e-11 ----------------------------------------------------------------------------------------------------- 13 Mg 1 -8.869198298067446e-02 -8.869198297866641e-02 2.00805e-12 8.87457e-11 2 5.531855220613288e-02 5.531855220283633e-02 3.29655e-12 3.12298e-11 3 -6.313810157341656e-01 -6.313810157476959e-01 1.35303e-11 1.53035e-10 ----------------------------------------------------------------------------------------------------- 14 Mg 1 -1.982222684681355e-01 -1.982222684689246e-01 7.89036e-13 6.00687e-10 * 2 -1.078976513156390e-01 -1.078976513165417e-01 9.02736e-13 3.91811e-11 3 9.756500568279255e-02 9.756500566816793e-02 1.46246e-11 2.13151e-11 ----------------------------------------------------------------------------------------------------- 15 Mg 1 2.055184869568734e-01 2.055184869563866e-01 4.86888e-13 4.79451e-11 2 1.143095338872711e-01 1.143095338663278e-01 2.09432e-11 5.95784e-11 3 4.442828950034290e-01 4.442828950102223e-01 6.79329e-12 2.89968e-11 ----------------------------------------------------------------------------------------------------- 16 Mg 1 5.355504091382771e-01 5.355504091287980e-01 9.47908e-12 3.25460e-11 2 2.114507237031557e-01 2.114507237142477e-01 1.10920e-11 2.60937e-11 3 -2.436399737173862e-01 -2.436399737130326e-01 4.35355e-12 1.05021e-10 ----------------------------------------------------------------------------------------------------- 17 Mg 1 -5.865671222993797e-01 -5.865671222961717e-01 3.20799e-12 9.93957e-11 2 -9.224928624433737e-01 -9.224928624459717e-01 2.59803e-12 2.31963e-11 3 5.568627091117835e-01 5.568627091125713e-01 7.87814e-13 1.51005e-11 ----------------------------------------------------------------------------------------------------- 18 Mg 1 3.346754968589211e-01 3.346754968889042e-01 2.99831e-11 3.44134e-09 * 2 6.962807297936192e-01 6.962807297961771e-01 2.55784e-12 7.43262e-11 3 -1.894878375653541e-01 -1.894878375723312e-01 6.97706e-12 3.43936e-11 ----------------------------------------------------------------------------------------------------- 19 Mg 1 2.879114931271339e-01 2.879114931299087e-01 2.77478e-12 3.81339e-10 2 -4.528561594105777e-01 -4.528561594066240e-01 3.95362e-12 2.60530e-10 3 3.361982761704413e-01 3.361982761739689e-01 3.52757e-12 5.43166e-12 ----------------------------------------------------------------------------------------------------- 20 Mg 1 -2.054095266906083e-01 -2.054095266953237e-01 4.71534e-12 7.96505e-11 2 3.463932851450976e-01 3.463932851408640e-01 4.23361e-12 2.29637e-10 3 2.265411295143901e-01 2.265411295124398e-01 1.95036e-12 1.95031e-11 ----------------------------------------------------------------------------------------------------- 21 Mg 1 -3.233513111159734e-01 -3.233513111172484e-01 1.27504e-12 6.64871e-11 2 1.783827814038342e-01 1.783827814237759e-01 1.99417e-11 7.77275e-11 3 1.576719006891604e-01 1.576719006933795e-01 4.21913e-12 5.60091e-10 * ----------------------------------------------------------------------------------------------------- 22 Mg 1 -2.901346957809908e-02 -2.901346958254509e-02 4.44601e-12 3.46484e-11 2 2.181090163739189e-01 2.181090163644616e-01 9.45735e-12 8.62688e-11 3 -3.048168493382555e-01 -3.048168493128735e-01 2.53820e-11 9.54952e-11 ----------------------------------------------------------------------------------------------------- 23 Mg 1 2.969484120168615e-01 2.969484120100747e-01 6.78674e-12 1.58596e-10 2 -3.910141641573690e-01 -3.910141641515587e-01 5.81030e-12 2.45376e-10 3 1.979065227320564e-01 1.979065227328427e-01 7.86260e-13 2.47950e-11 ----------------------------------------------------------------------------------------------------- 24 Mg 1 -5.316259198927986e-01 -5.316259198858808e-01 6.91780e-12 1.74205e-10 2 2.211223484750330e-01 2.211223484830236e-01 7.99061e-12 3.94263e-11 3 -1.877991666357440e-01 -1.877991666341250e-01 1.61895e-12 4.47820e-11 ----------------------------------------------------------------------------------------------------- 25 Mg 1 2.492044441777255e-01 2.492044441536906e-01 2.40348e-11 6.31452e-10 * 2 1.870846849020413e-01 1.870846849458636e-01 4.38223e-11 1.96613e-10 3 -4.427709918466418e-02 -4.427709918549976e-02 8.35582e-13 1.47096e-11 ----------------------------------------------------------------------------------------------------- 26 Mg 1 -3.617203185325085e-01 -3.617203185190833e-01 1.34252e-11 4.98836e-11 2 -3.330512228034104e-01 -3.330512228030926e-01 3.17801e-13 1.32278e-11 3 5.140677233377846e-01 5.140677233407155e-01 2.93088e-12 7.71782e-11 ----------------------------------------------------------------------------------------------------- 27 Mg 1 2.902894965148224e-01 2.902894965146247e-01 1.97731e-13 4.26533e-10 2 -1.496429748256488e-01 -1.496429748280662e-01 2.41743e-12 6.84048e-11 3 -3.498693774322066e-01 -3.498693774328333e-01 6.26665e-13 9.52061e-12 ----------------------------------------------------------------------------------------------------- 28 Mg 1 -2.962305199660295e-02 -2.962305199315867e-02 3.44428e-12 2.06373e-11 2 6.387406229654875e-02 6.387406229793242e-02 1.38367e-12 1.44023e-11 3 -1.713208193497117e-01 -1.713208193451980e-01 4.51369e-12 2.08892e-10 ----------------------------------------------------------------------------------------------------- 29 Mg 1 4.086408670944118e-01 4.086408670899548e-01 4.45705e-12 1.33881e-10 2 2.892038827193999e-01 2.892038827237023e-01 4.30245e-12 4.38302e-10 3 8.487651397713540e-01 8.487651397786119e-01 7.25786e-12 1.61854e-09 * ----------------------------------------------------------------------------------------------------- 30 Mg 1 3.482008029725603e-01 3.482008030040725e-01 3.15122e-11 4.24456e-11 2 -8.227332202210740e-02 -8.227332205363662e-02 3.15292e-11 1.03802e-10 3 -1.545270351442127e-01 -1.545270351430294e-01 1.18330e-12 2.58660e-10 ----------------------------------------------------------------------------------------------------- 31 Mg 1 1.366188359491964e-01 1.366188359581802e-01 8.98376e-12 8.42272e-11 2 -1.477894178160669e-01 -1.477894177985699e-01 1.74970e-11 2.64159e-11 3 -2.004156983267381e-01 -2.004156983083703e-01 1.83678e-11 1.82245e-10 ----------------------------------------------------------------------------------------------------- 32 Mg 1 -5.243527772306512e-01 -5.243527771870101e-01 4.36411e-11 5.21557e-11 2 3.661197865003313e-02 3.661197864630910e-02 3.72403e-12 1.81919e-11 3 2.228339315665503e-01 2.228339315581565e-01 8.39381e-12 9.83630e-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 = 30, direction = 2: |F_model - F_numer| error = ----------------------- = 3.83225e-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. MONOATOMIC STRUCTURE -- Species = Zn | a0 = 3.9197463989257812 | (Configuration in file "config-Zn.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Zn 1 2.860342201711264e-01 2.860342201714417e-01 3.15303e-13 6.94172e-12 2 2.696189496023143e-01 2.696189496039577e-01 1.64341e-12 1.27981e-10 3 2.963072322491682e-01 2.963072322490811e-01 8.70970e-14 2.26985e-12 ----------------------------------------------------------------------------------------------------- 2 Zn 1 -1.991621241026029e+00 -1.991621241030688e+00 4.65938e-12 7.40497e-11 2 1.156280478351279e+00 1.156280478346558e+00 4.72089e-12 1.38833e-11 3 -3.415970565480702e-01 -3.415970565527671e-01 4.69697e-12 1.00554e-11 ----------------------------------------------------------------------------------------------------- 3 Zn 1 -6.385903845859258e-01 -6.385903845918723e-01 5.94658e-12 2.37460e-11 2 2.350581230915160e-01 2.350581230930373e-01 1.52134e-12 1.25920e-09 * 3 -3.419582862450037e-01 -3.419582862595119e-01 1.45082e-11 8.10768e-11 ----------------------------------------------------------------------------------------------------- 4 Zn 1 2.655307339631011e-01 2.655307339644762e-01 1.37512e-12 2.45182e-12 2 -8.916698132346444e-02 -8.916698132750890e-02 4.04446e-12 9.82908e-12 3 -6.227054012427830e-01 -6.227054012399955e-01 2.78744e-12 3.23900e-09 * ----------------------------------------------------------------------------------------------------- 5 Zn 1 1.336913625800727e+00 1.336913625795815e+00 4.91185e-12 1.01528e-10 2 -1.204600024421981e+00 -1.204600024420368e+00 1.61382e-12 4.34290e-11 3 -5.514282825747188e-02 -5.514282825767236e-02 2.00479e-13 3.11928e-12 ----------------------------------------------------------------------------------------------------- 6 Zn 1 -2.085777025337145e-01 -2.085777025338540e-01 1.39555e-13 5.30902e-11 2 1.068522832935636e+00 1.068522832936653e+00 1.01719e-12 2.39735e-11 3 -9.698036137170349e-01 -9.698036137164637e-01 5.71210e-13 2.19391e-12 ----------------------------------------------------------------------------------------------------- 7 Zn 1 -2.348043710874916e-01 -2.348043710905961e-01 3.10449e-12 1.58643e-11 2 -8.776280135391501e-01 -8.776280135421615e-01 3.01137e-12 9.93620e-10 * 3 1.214354390829572e+00 1.214354390830598e+00 1.02673e-12 2.92117e-11 ----------------------------------------------------------------------------------------------------- 8 Zn 1 4.587671249687675e-01 4.587671249752292e-01 6.46172e-12 2.63911e-11 2 -2.699666579872551e-01 -2.699666579899347e-01 2.67969e-12 9.27058e-11 3 5.542301092487956e-01 5.542301092283425e-01 2.04531e-11 3.71839e-11 ----------------------------------------------------------------------------------------------------- 9 Zn 1 -2.983978182723985e-01 -2.983978182743265e-01 1.92796e-12 1.01236e-11 2 -2.416906710026000e-01 -2.416906710024766e-01 1.23429e-13 1.49481e-11 3 4.415557256350870e-02 4.415557256271491e-02 7.93782e-13 2.55417e-11 ----------------------------------------------------------------------------------------------------- 10 Zn 1 -2.065621650234620e-01 -2.065621650249642e-01 1.50222e-12 4.64906e-12 2 8.134167782752962e-01 8.134167782829348e-01 7.63856e-12 1.27546e-10 3 -5.895641941580476e-01 -5.895641941563092e-01 1.73839e-12 6.78932e-11 ----------------------------------------------------------------------------------------------------- 11 Zn 1 1.306012964670475e+00 1.306012964666179e+00 4.29612e-12 1.56736e-10 2 -1.096007414591333e+00 -1.096007414606435e+00 1.51015e-11 2.86896e-10 3 -1.002556103236862e-01 -1.002556103372308e-01 1.35446e-11 1.19311e-10 ----------------------------------------------------------------------------------------------------- 12 Zn 1 -6.282042223690302e-01 -6.282042223745837e-01 5.55356e-12 9.71334e-12 2 3.547476089897933e-01 3.547476089900075e-01 2.14218e-13 1.60686e-11 3 -8.577257700295246e-02 -8.577257701160489e-02 8.65243e-12 1.88286e-11 ----------------------------------------------------------------------------------------------------- 13 Zn 1 2.128507100607354e-01 2.128507100592734e-01 1.46205e-12 7.49942e-12 2 -4.788105431421992e-01 -4.788105431468264e-01 4.62719e-12 2.34490e-10 3 -5.939780190083483e-01 -5.939780190042322e-01 4.11615e-12 5.02497e-11 ----------------------------------------------------------------------------------------------------- 14 Zn 1 -1.925074693803035e-01 -1.925074693812290e-01 9.25510e-13 4.41455e-12 2 -2.036405868200696e-01 -2.036405868188248e-01 1.24478e-12 2.60298e-11 3 2.642574148316839e-01 2.642574148325431e-01 8.59202e-13 2.77404e-11 ----------------------------------------------------------------------------------------------------- 15 Zn 1 4.659948398574364e-01 4.659948398561412e-01 1.29519e-12 2.21936e-11 2 -4.123714435525809e-01 -4.123714435530137e-01 4.32820e-13 7.19484e-11 3 -7.686774841880180e-01 -7.686774841861232e-01 1.89471e-12 4.29280e-11 ----------------------------------------------------------------------------------------------------- 16 Zn 1 1.110979980842178e+00 1.110979980836716e+00 5.46141e-12 8.23783e-11 2 1.031195408401142e-01 1.031195408425066e-01 2.39246e-12 9.27175e-11 3 -4.527913732070223e-01 -4.527913732066058e-01 4.16500e-13 5.35886e-11 ----------------------------------------------------------------------------------------------------- 17 Zn 1 2.711896553550948e-01 2.711896553541382e-01 9.56624e-13 2.99966e-12 2 -9.127574787498266e-02 -9.127574787455570e-02 4.26964e-13 3.32397e-09 * 3 4.686062363989946e-02 4.686062364059254e-02 6.93078e-13 6.13196e-12 ----------------------------------------------------------------------------------------------------- 18 Zn 1 1.345836284259591e-01 1.345836284268769e-01 9.17821e-13 5.82291e-11 2 -1.290999795239428e+00 -1.290999795238646e+00 7.82263e-13 1.59923e-11 3 -2.274984785740366e+00 -2.274984785746601e+00 6.23457e-12 1.13080e-10 ----------------------------------------------------------------------------------------------------- 19 Zn 1 4.745879474590614e-01 4.745879474734699e-01 1.44085e-11 1.07132e-10 2 -8.377992791995281e-01 -8.377992791919182e-01 7.60991e-12 2.57292e-10 3 2.286324054620278e-01 2.286324054685746e-01 6.54679e-12 1.36279e-09 * ----------------------------------------------------------------------------------------------------- 20 Zn 1 -6.590042487508123e-01 -6.590042487497871e-01 1.02518e-12 3.46629e-11 2 3.912773044064423e-01 3.912773044014667e-01 4.97558e-12 4.81402e-11 3 8.179024982527661e-02 8.179024982445093e-02 8.25673e-13 2.26113e-09 * ----------------------------------------------------------------------------------------------------- 21 Zn 1 7.395585291360843e-01 7.395585291176960e-01 1.83883e-11 2.37483e-10 2 -3.708335909882184e-01 -3.708335909967999e-01 8.58152e-12 4.28670e-11 3 3.601208088910464e-01 3.601208089035581e-01 1.25118e-11 3.54467e-11 ----------------------------------------------------------------------------------------------------- 22 Zn 1 7.871111868154826e-01 7.871111868064692e-01 9.01346e-12 1.37822e-10 2 -1.777132902355119e+00 -1.777132902358948e+00 3.82916e-12 6.53475e-11 3 -1.076311002157469e+00 -1.076311002158203e+00 7.34079e-13 2.05181e-10 ----------------------------------------------------------------------------------------------------- 23 Zn 1 -2.318799707135832e-01 -2.318799707138169e-01 2.33702e-13 5.33519e-11 2 2.906568983023637e-01 2.906568982993383e-01 3.02547e-12 3.08433e-10 3 -2.436985163226633e-01 -2.436985163229332e-01 2.69867e-13 3.44943e-11 ----------------------------------------------------------------------------------------------------- 24 Zn 1 -3.409103269878120e-01 -3.409103269650045e-01 2.28075e-11 7.35427e-11 2 -1.119217751104093e+00 -1.119217751109392e+00 5.29887e-12 5.65574e-11 3 6.090957596393018e-01 6.090957596499647e-01 1.06628e-11 8.87053e-11 ----------------------------------------------------------------------------------------------------- 25 Zn 1 -1.660018626253734e+00 -1.660018626238886e+00 1.48481e-11 1.10031e-10 2 9.157859237972240e-01 9.157859237713972e-01 2.58268e-11 1.06280e-10 3 3.041994451258264e-01 3.041994451248656e-01 9.60787e-13 3.04590e-11 ----------------------------------------------------------------------------------------------------- 26 Zn 1 -6.059074558098877e-01 -6.059074558306133e-01 2.07256e-11 2.43164e-10 2 -1.143235645744320e-01 -1.143235645958663e-01 2.14343e-11 1.17739e-10 3 1.160749599303759e+00 1.160749599342323e+00 3.85640e-11 1.26397e-10 ----------------------------------------------------------------------------------------------------- 27 Zn 1 2.101105839585191e-01 2.101105839481788e-01 1.03402e-11 2.39063e-09 * 2 1.700004968869128e+00 1.700004968864461e+00 4.66671e-12 6.36493e-09 * 3 1.796697067915595e+00 1.796697067912877e+00 2.71805e-12 7.81423e-10 * ----------------------------------------------------------------------------------------------------- 28 Zn 1 2.743180285125304e-01 2.743180285010686e-01 1.14618e-11 8.83543e-11 2 -2.852934085682539e-01 -2.852934085670960e-01 1.15791e-12 1.88884e-10 3 -2.330871748558623e-01 -2.330871748653313e-01 9.46898e-12 1.75751e-10 ----------------------------------------------------------------------------------------------------- 29 Zn 1 -1.436182755498295e+00 -1.436182755483095e+00 1.51998e-11 2.81926e-11 2 9.348155443844348e-01 9.348155443895877e-01 5.15288e-12 6.15219e-10 * 3 -1.542277351498682e-01 -1.542277351505175e-01 6.49286e-13 5.69658e-11 ----------------------------------------------------------------------------------------------------- 30 Zn 1 -1.738261664339705e-01 -1.738261664488302e-01 1.48597e-11 3.35856e-11 2 5.073402971635022e-01 5.073402971597859e-01 3.71625e-12 3.93625e-11 3 6.971855349354886e-01 6.971855349260253e-01 9.46332e-12 5.63546e-11 ----------------------------------------------------------------------------------------------------- 31 Zn 1 1.122908856439941e+00 1.122908856440359e+00 4.17444e-13 3.72140e-11 2 1.771950492607074e+00 1.771950492607459e+00 3.85025e-13 4.20837e-11 3 1.339380575151421e+00 1.339380575148239e+00 3.18190e-12 6.12825e-11 ----------------------------------------------------------------------------------------------------- 32 Zn 1 4.954230828922988e-02 4.954230828135398e-02 7.87590e-12 5.79035e-09 * 2 2.481626346685706e-01 2.481626346664099e-01 2.16066e-12 1.23260e-09 * 3 -9.346113148770267e-02 -9.346113148605441e-02 1.64826e-12 3.14547e-10 ----------------------------------------------------------------------------------------------------- * 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 = 2: |F_model - F_numer| error = ----------------------- = 1.87488e-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 = Ca Mg Zn | a0 = 4.7198479589291935 | (Configuration in file "config-CaMgZn.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ca 1 -1.314724420881993e-01 -1.314724420833439e-01 4.85542e-12 2.66469e-11 2 -3.365643682164229e-01 -3.365643682188234e-01 2.40052e-12 1.06797e-11 3 1.521254623187939e-01 1.521254623162946e-01 2.49931e-12 3.51322e-12 ----------------------------------------------------------------------------------------------------- 2 Ca 1 6.875596877536252e-01 6.875596877583927e-01 4.76752e-12 3.26555e-11 2 1.826824125049797e-01 1.826824125143779e-01 9.39812e-12 2.96691e-11 3 -8.423592755419932e-01 -8.423592755536430e-01 1.16498e-11 2.73592e-11 ----------------------------------------------------------------------------------------------------- 3 Zn 1 -2.499753446471069e-01 -2.499753446482423e-01 1.13540e-12 3.89150e-12 2 1.864631417735028e-01 1.864631417739948e-01 4.92051e-13 1.38342e-11 3 5.741759382148124e-01 5.741759382120281e-01 2.78433e-12 1.84338e-11 ----------------------------------------------------------------------------------------------------- 4 Ca 1 -1.111622014449019e+00 -1.111622014448897e+00 1.22347e-13 2.61957e-11 2 -1.530143518712551e-01 -1.530143518738251e-01 2.56997e-12 8.40072e-12 3 5.421575305038672e-01 5.421575305052843e-01 1.41709e-12 6.90956e-11 ----------------------------------------------------------------------------------------------------- 5 Mg 1 2.478390489440850e-01 2.478390489449110e-01 8.26061e-13 4.75149e-11 2 -2.182379828974058e-01 -2.182379828987832e-01 1.37737e-12 4.91955e-11 3 -2.075881187311490e-01 -2.075881187310795e-01 6.94722e-14 6.82075e-10 * ----------------------------------------------------------------------------------------------------- 6 Mg 1 1.031256192936184e-01 1.031256192930903e-01 5.28147e-13 5.55791e-11 2 -5.312783394236845e-01 -5.312783394312729e-01 7.58837e-12 3.61857e-11 3 -5.476711552411854e-01 -5.476711552540969e-01 1.29116e-11 4.48652e-11 ----------------------------------------------------------------------------------------------------- 7 Zn 1 -4.276367364049654e-01 -4.276367363929295e-01 1.20359e-11 7.00368e-12 2 2.811882009073799e-01 2.811882009008957e-01 6.48415e-12 1.59287e-11 3 3.627162080931436e-02 3.627162080268118e-02 6.63317e-12 9.74292e-12 ----------------------------------------------------------------------------------------------------- 8 Ca 1 -6.769111020972908e-01 -6.769111021178174e-01 2.05266e-11 1.61586e-10 2 -1.113995853035948e+00 -1.113995853043172e+00 7.22444e-12 5.36950e-11 3 6.551389603456363e-01 6.551389603639379e-01 1.83016e-11 2.24859e-10 ----------------------------------------------------------------------------------------------------- 9 Ca 1 -3.912443280134343e-01 -3.912443280138596e-01 4.25271e-13 5.71291e-11 2 4.522309861220094e-01 4.522309861224197e-01 4.10283e-13 4.91015e-11 3 -3.426403870822692e-01 -3.426403870814755e-01 7.93698e-13 3.02589e-11 ----------------------------------------------------------------------------------------------------- 10 Mg 1 3.858020624422854e-01 3.858020624569634e-01 1.46780e-11 2.45087e-11 2 1.612847300959687e-01 1.612847301007384e-01 4.76966e-12 6.71736e-11 3 2.679351280159137e-01 2.679351280167800e-01 8.66363e-13 1.40998e-11 ----------------------------------------------------------------------------------------------------- 11 Mg 1 -2.160298697278552e-02 -2.160298696943074e-02 3.35478e-12 1.69334e-09 * 2 4.966147380526619e-01 4.966147380532657e-01 6.03795e-13 1.71800e-11 3 3.064410978692585e-01 3.064410978520131e-01 1.72454e-11 4.64083e-10 ----------------------------------------------------------------------------------------------------- 12 Zn 1 2.187279671396752e-01 2.187279671401511e-01 4.75897e-13 7.76483e-11 2 -4.590075860587071e-01 -4.590075860701395e-01 1.14324e-11 4.25649e-11 3 7.590027911967709e-03 7.590027916254844e-03 4.28713e-12 4.33297e-11 ----------------------------------------------------------------------------------------------------- 13 Mg 1 -6.570915917047864e-01 -6.570915917035041e-01 1.28231e-12 1.79404e-11 2 -4.745738288687826e-01 -4.745738288694342e-01 6.51590e-13 6.20795e-10 * 3 -5.900793272227509e-01 -5.900793272148195e-01 7.93143e-12 1.64032e-09 * ----------------------------------------------------------------------------------------------------- 14 Mg 1 1.066470500935120e-02 1.066470501025620e-02 9.05004e-13 1.41214e-10 2 9.455069693367155e-02 9.455069693460105e-02 9.29506e-13 2.57613e-11 3 2.054540405026954e-01 2.054540405037696e-01 1.07425e-12 2.42318e-10 ----------------------------------------------------------------------------------------------------- 15 Ca 1 1.546278774589379e+00 1.546278774569051e+00 2.03280e-11 7.60842e-10 * 2 1.180368065892757e+00 1.180368065899166e+00 6.40843e-12 1.40161e-11 3 6.430648909310184e-01 6.430648909438031e-01 1.27848e-11 5.24876e-11 ----------------------------------------------------------------------------------------------------- 16 Ca 1 7.063509517345570e-02 7.063509516595211e-02 7.50359e-12 4.38745e-11 2 1.437641540735146e+00 1.437641540732475e+00 2.67053e-12 5.55119e-10 * 3 -9.831130468076891e-01 -9.831130468097853e-01 2.09621e-12 6.92053e-11 ----------------------------------------------------------------------------------------------------- 17 Ca 1 8.827748672745416e-01 8.827748672733092e-01 1.23235e-12 1.21651e-10 2 -2.285568775716452e-02 -2.285568776148345e-02 4.31893e-12 2.43753e-11 3 2.876180011924232e-02 2.876180011784431e-02 1.39801e-12 1.89840e-11 ----------------------------------------------------------------------------------------------------- 18 Mg 1 -1.063915828608264e-02 -1.063915824582339e-02 4.02592e-11 1.67311e-10 2 -4.427750229209909e-01 -4.427750229274441e-01 6.45323e-12 2.47609e-11 3 3.627501373043074e-01 3.627501373021910e-01 2.11642e-12 5.89795e-11 ----------------------------------------------------------------------------------------------------- 19 Zn 1 4.494942266212300e-02 4.494942266217510e-02 5.20972e-14 9.23803e-10 * 2 2.951558497737482e-01 2.951558497736721e-01 7.61058e-14 3.06414e-11 3 -4.345033339724325e-01 -4.345033339719218e-01 5.10703e-13 1.40120e-09 * ----------------------------------------------------------------------------------------------------- 20 Zn 1 2.758977043428407e-01 2.758977043463320e-01 3.49132e-12 1.08687e-10 2 5.510330976823094e-02 5.510330976620479e-02 2.02615e-12 1.71611e-10 3 -4.660353168035568e-01 -4.660353167989669e-01 4.58994e-12 3.15906e-11 ----------------------------------------------------------------------------------------------------- 21 Ca 1 -1.381299688823673e-01 -1.381299689235987e-01 4.12314e-11 5.97036e-11 2 2.903253512588002e-01 2.903253512753013e-01 1.65011e-11 1.42537e-10 3 2.049930537274923e-01 2.049930537420431e-01 1.45508e-11 5.35311e-11 ----------------------------------------------------------------------------------------------------- 22 Zn 1 -2.937506313675993e-01 -2.937506313300275e-01 3.75718e-11 3.62023e-10 2 -7.123716398623553e-02 -7.123716396160927e-02 2.46263e-11 1.16680e-10 3 6.716066377317965e-02 6.716066376416642e-02 9.01323e-12 4.03671e-11 ----------------------------------------------------------------------------------------------------- 23 Mg 1 -1.225012627704714e-01 -1.225012627708820e-01 4.10574e-13 1.13908e-11 2 1.827526853947621e-01 1.827526853969914e-01 2.22927e-12 5.75496e-11 3 -7.688434645472619e-02 -7.688434645430078e-02 4.25410e-13 2.48565e-11 ----------------------------------------------------------------------------------------------------- 24 Zn 1 -1.123132816300214e+00 -1.123132816304321e+00 4.10760e-12 3.21379e-10 2 3.209372094784814e-01 3.209372094811979e-01 2.71649e-12 2.29379e-10 3 -1.619418222712266e+00 -1.619418222712021e+00 2.45137e-13 5.32467e-11 ----------------------------------------------------------------------------------------------------- 25 Ca 1 1.774638352366770e+00 1.774638352364295e+00 2.47535e-12 1.61837e-10 2 8.469135153915751e-01 8.469135153891142e-01 2.46092e-12 6.88375e-11 3 -5.677551472488056e-01 -5.677551472492828e-01 4.77174e-13 7.06077e-11 ----------------------------------------------------------------------------------------------------- 26 Zn 1 -3.995621907752538e-01 -3.995621907871972e-01 1.19434e-11 1.70082e-11 2 -1.895048692327994e+00 -1.895048692335892e+00 7.89768e-12 1.30120e-10 3 -7.282429193222032e-01 -7.282429193237238e-01 1.52056e-12 6.75007e-11 ----------------------------------------------------------------------------------------------------- 27 Mg 1 -1.725816827623459e-01 -1.725816827586139e-01 3.73204e-12 2.00592e-10 2 5.037103278657924e-03 5.037103280740612e-03 2.08269e-12 8.14385e-10 * 3 -2.649535637783969e-01 -2.649535638031949e-01 2.47981e-11 1.24410e-10 ----------------------------------------------------------------------------------------------------- 28 Zn 1 -7.139895746557489e-01 -7.139895746611798e-01 5.43099e-12 5.67273e-11 2 4.106265985187283e-01 4.106265985218757e-01 3.14743e-12 6.90631e-12 3 1.547861155584445e+00 1.547861155579604e+00 4.84190e-12 7.41094e-11 ----------------------------------------------------------------------------------------------------- 29 Ca 1 -1.373547671868280e+00 -1.373547671826526e+00 4.17537e-11 2.87348e-11 2 -2.730060394007634e+00 -2.730060394039650e+00 3.20162e-11 3.90745e-10 3 1.407606617603307e+00 1.407606617593235e+00 1.00715e-11 2.02521e-10 ----------------------------------------------------------------------------------------------------- 30 Mg 1 5.098126246616169e-01 5.098126246885374e-01 2.69205e-11 7.01997e-11 2 5.568696760897204e-01 5.568696760341743e-01 5.55461e-11 8.71313e-11 3 -4.475803323496826e-01 -4.475803323461764e-01 3.50625e-12 4.35042e-11 ----------------------------------------------------------------------------------------------------- 31 Zn 1 1.589053925742267e+00 1.589053925728372e+00 1.38947e-11 1.86600e-09 * 2 6.657963117269873e-01 6.657963117319190e-01 4.93172e-12 1.37304e-10 3 5.816138363322961e-01 5.816138363560149e-01 2.37188e-11 9.15841e-11 ----------------------------------------------------------------------------------------------------- 32 Mg 1 -3.323683533496831e-01 -3.323683533484153e-01 1.26776e-12 3.11462e-11 2 3.461071476744559e-01 3.461071476714366e-01 3.01931e-12 7.45057e-11 3 5.277225314015591e-01 5.277225314127971e-01 1.12380e-11 9.71349e-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 = 18, direction = 1: |F_model - F_numer| error = ----------------------- = 3.78406e-09 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 3.78406e-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 3.78406e-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.