!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_000 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 1.578792116594222e-01 9.16850e-13 2.39139e-12 2 9.080698218929960e-02 9.080698219202621e-02 2.72661e-12 8.26226e-10 * 3 9.170021221232340e-02 9.170021221008320e-02 2.24019e-12 2.16185e-11 ----------------------------------------------------------------------------------------------------- 2 Ca 1 -1.644353434733292e-01 -1.644353434764397e-01 3.11054e-12 4.20427e-11 2 7.994424274335758e-02 7.994424274395613e-02 5.98549e-13 2.16342e-12 3 2.092929081382510e-01 2.092929081352476e-01 3.00343e-12 8.87131e-11 ----------------------------------------------------------------------------------------------------- 3 Ca 1 7.526004186225464e-02 7.526004185513331e-02 7.12133e-12 1.65838e-10 2 1.995833106030102e-01 1.995833106026829e-01 3.27266e-13 5.79056e-11 3 -1.134461253643290e-01 -1.134461253643044e-01 2.46608e-14 6.99943e-11 ----------------------------------------------------------------------------------------------------- 4 Ca 1 2.200390798404852e-01 2.200390798428243e-01 2.33910e-12 2.40190e-11 2 6.429357450038036e-03 6.429357451183305e-03 1.14527e-12 1.21285e-09 * 3 1.111717362632126e-03 1.111717363674868e-03 1.04274e-12 3.57743e-11 ----------------------------------------------------------------------------------------------------- 5 Ca 1 8.518561989298433e-02 8.518561989490189e-02 1.91756e-12 7.04647e-12 2 6.309654375153623e-02 6.309654375149029e-02 4.59355e-14 3.59858e-12 3 1.170875639845490e-01 1.170875639781958e-01 6.35321e-12 1.55977e-10 ----------------------------------------------------------------------------------------------------- 6 Ca 1 -1.355868201322281e-01 -1.355868201354456e-01 3.21748e-12 7.32182e-10 * 2 1.471487206654084e-01 1.471487206705498e-01 5.14142e-12 1.91836e-10 3 2.210777577038328e-01 2.210777576974806e-01 6.35220e-12 7.26363e-11 ----------------------------------------------------------------------------------------------------- 7 Ca 1 8.995040530466183e-02 8.995040530792744e-02 3.26561e-12 3.65409e-11 2 -2.788423337729414e-01 -2.788423337714012e-01 1.54021e-12 1.30188e-11 3 -3.856869456687264e-01 -3.856869456666808e-01 2.04559e-12 2.52638e-11 ----------------------------------------------------------------------------------------------------- 8 Ca 1 -3.563887700639906e-01 -3.563887700591611e-01 4.82941e-12 5.10685e-11 2 -4.076569421991235e-01 -4.076569421962546e-01 2.86882e-12 1.95262e-11 3 -2.090783495602928e-01 -2.090783495349067e-01 2.53861e-11 4.28834e-11 ----------------------------------------------------------------------------------------------------- 9 Ca 1 -6.369160357566011e-03 -6.369160365299575e-03 7.73356e-12 2.68208e-11 2 -2.474872357203275e-01 -2.474872357220705e-01 1.74291e-12 7.85239e-11 3 -1.275277069898502e-01 -1.275277069917100e-01 1.85979e-12 2.82311e-11 ----------------------------------------------------------------------------------------------------- 10 Ca 1 -1.202395053165998e-01 -1.202395053098717e-01 6.72802e-12 1.53176e-11 2 1.452794313731491e-01 1.452794313651464e-01 8.00271e-12 3.23417e-11 3 -1.520303617518451e-01 -1.520303617532929e-01 1.44784e-12 1.05499e-10 ----------------------------------------------------------------------------------------------------- 11 Ca 1 -1.294273880307525e-01 -1.294273880295168e-01 1.23565e-12 1.81825e-11 2 -2.099159869004601e-01 -2.099159868968266e-01 3.63357e-12 2.92298e-11 3 3.847761607162823e-01 3.847761607180257e-01 1.74338e-12 1.54644e-11 ----------------------------------------------------------------------------------------------------- 12 Ca 1 1.381834951868440e-01 1.381834951821969e-01 4.64706e-12 2.14056e-11 2 2.193905534479014e-01 2.193905534474606e-01 4.40842e-13 6.69470e-12 3 1.192385800393234e-01 1.192385800423194e-01 2.99598e-12 1.04045e-11 ----------------------------------------------------------------------------------------------------- 13 Ca 1 6.419142895248828e-02 6.419142895297431e-02 4.86028e-13 1.72413e-10 2 -2.514458198175339e-01 -2.514458198326645e-01 1.51306e-11 6.87083e-11 3 -3.639260295126560e-01 -3.639260295109797e-01 1.67627e-12 2.15085e-11 ----------------------------------------------------------------------------------------------------- 14 Ca 1 -1.914871338915595e-01 -1.914871338897578e-01 1.80170e-12 5.53574e-11 2 -1.422144061027053e-01 -1.422144061059697e-01 3.26442e-12 1.30863e-11 3 2.204351634326178e-01 2.204351634332744e-01 6.56586e-13 3.33134e-11 ----------------------------------------------------------------------------------------------------- 15 Ca 1 4.583996031610105e-01 4.583996031770952e-01 1.60847e-11 3.15655e-11 2 -2.579825918780460e-01 -2.579825918759502e-01 2.09582e-12 1.19464e-10 3 -5.512858076739137e-01 -5.512858076751177e-01 1.20404e-12 9.84186e-11 ----------------------------------------------------------------------------------------------------- 16 Ca 1 3.581344970323810e-01 3.581344970287430e-01 3.63803e-12 4.67013e-11 2 3.781646287260648e-01 3.781646287240530e-01 2.01178e-12 1.12399e-10 3 1.034991738471072e-01 1.034991738531306e-01 6.02346e-12 2.79662e-11 ----------------------------------------------------------------------------------------------------- 17 Ca 1 2.227565512742593e-03 2.227565508244868e-03 4.49772e-12 3.19899e-11 2 5.620395885321493e-02 5.620395885219185e-02 1.02308e-12 1.52196e-11 3 -5.875477970054100e-02 -5.875477969769102e-02 2.84998e-12 1.26388e-08 * ----------------------------------------------------------------------------------------------------- 18 Ca 1 2.175223003904748e-01 2.175223003902238e-01 2.51021e-13 2.14115e-11 2 1.582159107242011e-01 1.582159107433088e-01 1.91077e-11 6.31767e-11 3 5.840513547192364e-02 5.840513546585442e-02 6.06922e-12 4.00096e-11 ----------------------------------------------------------------------------------------------------- 19 Ca 1 7.146625353040120e-02 7.146625353083831e-02 4.37109e-13 4.88087e-11 2 5.975100667129665e-02 5.975100667181642e-02 5.19772e-13 6.55003e-11 3 -5.694215367608834e-02 -5.694215367759507e-02 1.50673e-12 1.48615e-10 ----------------------------------------------------------------------------------------------------- 20 Ca 1 1.012582728922909e-01 1.012582728888718e-01 3.41910e-12 2.78105e-10 2 1.590454015422115e-01 1.590454015472870e-01 5.07547e-12 9.45619e-12 3 -1.551744985782808e-01 -1.551744985737610e-01 4.51986e-12 5.26168e-10 * ----------------------------------------------------------------------------------------------------- 21 Ca 1 -2.621236909580306e-01 -2.621236909582982e-01 2.67675e-13 1.06073e-09 * 2 1.136226363706021e-01 1.136226363647137e-01 5.88837e-12 1.65901e-11 3 8.376269792987964e-02 8.376269792915700e-02 7.22644e-13 3.74693e-11 ----------------------------------------------------------------------------------------------------- 22 Ca 1 -1.871047343037608e-01 -1.871047343044185e-01 6.57641e-13 1.17515e-11 2 4.170604612471975e-01 4.170604612530256e-01 5.82806e-12 2.41116e-11 3 5.433919458843944e-01 5.433919458805007e-01 3.89377e-12 1.05205e-11 ----------------------------------------------------------------------------------------------------- 23 Ca 1 -1.230628034975932e-01 -1.230628034998258e-01 2.23253e-12 8.51400e-11 2 9.814625866193263e-02 9.814625866399516e-02 2.06253e-12 3.72269e-10 * 3 -1.113698235390918e-01 -1.113698235484506e-01 9.35883e-12 1.11398e-09 * ----------------------------------------------------------------------------------------------------- 24 Ca 1 1.107820069727787e-01 1.107820069588803e-01 1.38984e-11 1.40635e-09 * 2 1.141240531431200e-01 1.141240531349330e-01 8.18695e-12 2.01639e-11 3 -2.998744036182200e-01 -2.998744036126343e-01 5.58570e-12 1.30965e-10 ----------------------------------------------------------------------------------------------------- 25 Ca 1 -1.753817510816296e-01 -1.753817510852845e-01 3.65485e-12 3.12611e-10 * 2 -2.692157629092690e-01 -2.692157629078119e-01 1.45717e-12 2.39794e-11 3 2.000000687356738e-01 2.000000687583960e-01 2.27222e-11 3.85551e-11 ----------------------------------------------------------------------------------------------------- 26 Ca 1 -3.068540689009829e-01 -3.068540689038673e-01 2.88436e-12 6.94234e-11 2 1.770466862910607e-01 1.770466862926605e-01 1.59978e-12 5.35025e-11 3 -2.551242373358532e-01 -2.551242373235528e-01 1.23004e-11 7.30137e-11 ----------------------------------------------------------------------------------------------------- 27 Ca 1 2.488657835139461e-01 2.488657835389747e-01 2.50286e-11 8.86525e-11 2 -6.316496430853201e-01 -6.316496431158539e-01 3.05338e-11 6.27121e-11 3 6.564072912380549e-02 6.564072912828127e-02 4.47578e-12 5.86421e-11 ----------------------------------------------------------------------------------------------------- 28 Ca 1 -7.830073531847484e-02 -7.830073532409554e-02 5.62070e-12 4.74190e-11 2 1.341077501988978e-01 1.341077501958547e-01 3.04307e-12 3.91736e-11 3 -1.826368101117954e-01 -1.826368101101802e-01 1.61524e-12 1.77261e-10 ----------------------------------------------------------------------------------------------------- 29 Ca 1 -2.488553489146643e-01 -2.488553489089606e-01 5.70369e-12 7.36285e-11 2 -3.314843921135722e-01 -3.314843921087383e-01 4.83397e-12 5.36032e-11 3 3.821995547628280e-01 3.821995547580001e-01 4.82786e-12 1.39722e-10 ----------------------------------------------------------------------------------------------------- 30 Ca 1 -1.965302077817613e-01 -1.965302077821391e-01 3.77753e-13 3.21715e-11 2 4.079963677424095e-01 4.079963677340947e-01 8.31479e-12 8.64696e-11 3 1.828684021349533e-01 1.828684021842293e-01 4.92760e-11 5.77293e-11 ----------------------------------------------------------------------------------------------------- 31 Ca 1 7.690881652975484e-02 7.690881654871810e-02 1.89633e-11 1.91218e-10 2 -3.310913122189988e-01 -3.310913122081997e-01 1.07991e-11 2.23366e-11 3 1.387089883292791e-01 1.387089882998687e-01 2.94103e-11 9.05506e-11 ----------------------------------------------------------------------------------------------------- 32 Ca 1 2.058930797870851e-01 2.058930798034234e-01 1.63383e-11 3.73098e-11 2 1.338221643223880e-01 1.338221643376682e-01 1.52802e-11 3.66678e-11 3 -1.003387267281728e-01 -1.003387267256468e-01 2.52594e-12 5.05096e-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 -4.272856316413381e-01 1.35802e-12 9.04571e-12 2 -5.806305814992477e-01 -5.806305815032802e-01 4.03244e-12 9.72566e-12 3 -2.661596502042889e-01 -2.661596502074123e-01 3.12339e-12 1.86433e-11 ----------------------------------------------------------------------------------------------------- 2 Mg 1 7.043888445936364e-01 7.043888446064110e-01 1.27747e-11 5.22660e-11 2 1.589003810054098e-01 1.589003810023259e-01 3.08395e-12 1.17902e-09 * 3 -3.008523535320717e-01 -3.008523535410894e-01 9.01768e-12 5.78734e-11 ----------------------------------------------------------------------------------------------------- 3 Mg 1 2.197492093196995e-01 2.197492093207893e-01 1.08979e-12 1.60696e-09 * 2 -1.567488627443775e-01 -1.567488627552955e-01 1.09181e-11 3.90155e-11 3 -3.919207083889321e-01 -3.919207083860765e-01 2.85566e-12 1.26787e-10 ----------------------------------------------------------------------------------------------------- 4 Mg 1 -8.115539171910774e-02 -8.115539172128793e-02 2.18019e-12 5.32691e-11 2 7.394923961198290e-01 7.394923961225469e-01 2.71794e-12 1.04978e-10 3 -1.872347778127543e-01 -1.872347778014551e-01 1.12992e-11 4.29163e-11 ----------------------------------------------------------------------------------------------------- 5 Mg 1 -3.049359353766486e-01 -3.049359354110180e-01 3.43693e-11 2.50486e-09 * 2 -3.276377296789287e-01 -3.276377296821399e-01 3.21115e-12 1.87430e-09 * 3 -1.861227819288190e-01 -1.861227819332578e-01 4.43887e-12 8.19983e-12 ----------------------------------------------------------------------------------------------------- 6 Mg 1 2.328234803277590e-01 2.328234803376295e-01 9.87049e-12 1.96869e-11 2 -6.585023089939324e-02 -6.585023089878264e-02 6.10595e-13 3.07843e-11 3 1.264780845492699e-02 1.264780845472841e-02 1.98576e-13 3.33407e-10 ----------------------------------------------------------------------------------------------------- 7 Mg 1 1.007876751158118e-01 1.007876751230063e-01 7.19456e-12 4.08248e-11 2 1.240502959757675e-01 1.240502959785225e-01 2.75502e-12 1.09881e-10 3 -2.114055050224336e-01 -2.114055050020427e-01 2.03909e-11 2.11843e-11 ----------------------------------------------------------------------------------------------------- 8 Mg 1 5.478190054290716e-01 5.478190054389270e-01 9.85545e-12 1.95709e-10 2 -1.408975535125737e-01 -1.408975535054185e-01 7.15517e-12 8.38019e-11 3 3.311762489578589e-01 3.311762489576331e-01 2.25708e-13 6.03104e-11 ----------------------------------------------------------------------------------------------------- 9 Mg 1 9.791280604297994e-02 9.791280603743499e-02 5.54495e-12 1.66893e-11 2 1.259394552809321e-01 1.259394552818728e-01 9.40720e-13 5.68767e-11 3 2.102971661526554e-01 2.102971661556373e-01 2.98189e-12 1.50847e-11 ----------------------------------------------------------------------------------------------------- 10 Mg 1 -2.670239293053294e-01 -2.670239293014320e-01 3.89744e-12 4.17850e-11 2 -4.204111660349606e-02 -4.204111660193612e-02 1.55995e-12 3.84102e-11 3 -1.778650567045634e-01 -1.778650567018364e-01 2.72693e-12 1.13062e-09 * ----------------------------------------------------------------------------------------------------- 11 Mg 1 -1.145298395847201e+00 -1.145298395831773e+00 1.54277e-11 1.03796e-10 2 3.484182624977316e-01 3.484182625102210e-01 1.24895e-11 2.91902e-11 3 1.390783086559915e-01 1.390783086462697e-01 9.72181e-12 4.11133e-11 ----------------------------------------------------------------------------------------------------- 12 Mg 1 1.072372670379560e-01 1.072372670398445e-01 1.88845e-12 4.99088e-12 2 -2.141185207035452e-01 -2.141185207165684e-01 1.30232e-11 1.73647e-11 3 -9.679905977887310e-02 -9.679905976936999e-02 9.50311e-12 2.24992e-11 ----------------------------------------------------------------------------------------------------- 13 Mg 1 -8.869198298067446e-02 -8.869198297866634e-02 2.00812e-12 8.87458e-11 2 5.531855220613288e-02 5.531855220283630e-02 3.29659e-12 3.12298e-11 3 -6.313810157341656e-01 -6.313810157476955e-01 1.35298e-11 1.53036e-10 ----------------------------------------------------------------------------------------------------- 14 Mg 1 -1.982222684681355e-01 -1.982222684689247e-01 7.89147e-13 6.00687e-10 * 2 -1.078976513156390e-01 -1.078976513165416e-01 9.02667e-13 3.91811e-11 3 9.756500568279255e-02 9.756500566816789e-02 1.46247e-11 2.13152e-11 ----------------------------------------------------------------------------------------------------- 15 Mg 1 2.055184869568734e-01 2.055184869563864e-01 4.87027e-13 4.79451e-11 2 1.143095338872711e-01 1.143095338663277e-01 2.09433e-11 5.95784e-11 3 4.442828950034290e-01 4.442828950102218e-01 6.79279e-12 2.89967e-11 ----------------------------------------------------------------------------------------------------- 16 Mg 1 5.355504091382771e-01 5.355504091287977e-01 9.47942e-12 3.25465e-11 2 2.114507237031557e-01 2.114507237142476e-01 1.10919e-11 2.60937e-11 3 -2.436399737173862e-01 -2.436399737130325e-01 4.35371e-12 1.05021e-10 ----------------------------------------------------------------------------------------------------- 17 Mg 1 -5.865671222993797e-01 -5.865671222961713e-01 3.20843e-12 9.93967e-11 2 -9.224928624433737e-01 -9.224928624459711e-01 2.59737e-12 2.31966e-11 3 5.568627091117835e-01 5.568627091125710e-01 7.87481e-13 1.51010e-11 ----------------------------------------------------------------------------------------------------- 18 Mg 1 3.346754968589211e-01 3.346754968889042e-01 2.99831e-11 3.44134e-09 * 2 6.962807297936192e-01 6.962807297961768e-01 2.55762e-12 7.43262e-11 3 -1.894878375653541e-01 -1.894878375723310e-01 6.97692e-12 3.43935e-11 ----------------------------------------------------------------------------------------------------- 19 Mg 1 2.879114931271339e-01 2.879114931299088e-01 2.77489e-12 3.81339e-10 2 -4.528561594105777e-01 -4.528561594066243e-01 3.95339e-12 2.60530e-10 3 3.361982761704413e-01 3.361982761739687e-01 3.52735e-12 5.43177e-12 ----------------------------------------------------------------------------------------------------- 20 Mg 1 -2.054095266906083e-01 -2.054095266953235e-01 4.71517e-12 7.96504e-11 2 3.463932851450976e-01 3.463932851408638e-01 4.23384e-12 2.29637e-10 3 2.265411295143901e-01 2.265411295124394e-01 1.95075e-12 1.95034e-11 ----------------------------------------------------------------------------------------------------- 21 Mg 1 -3.233513111159734e-01 -3.233513111172481e-01 1.27476e-12 6.64876e-11 2 1.783827814038342e-01 1.783827814237758e-01 1.99417e-11 7.77276e-11 3 1.576719006891604e-01 1.576719006933796e-01 4.21921e-12 5.60091e-10 * ----------------------------------------------------------------------------------------------------- 22 Mg 1 -2.901346957809908e-02 -2.901346958254507e-02 4.44600e-12 3.46484e-11 2 2.181090163739189e-01 2.181090163644614e-01 9.45757e-12 8.62689e-11 3 -3.048168493382555e-01 -3.048168493128733e-01 2.53822e-11 9.54947e-11 ----------------------------------------------------------------------------------------------------- 23 Mg 1 2.969484120168615e-01 2.969484120100746e-01 6.78685e-12 1.58596e-10 2 -3.910141641573690e-01 -3.910141641515584e-01 5.81057e-12 2.45376e-10 3 1.979065227320564e-01 1.979065227328426e-01 7.86177e-13 2.47949e-11 ----------------------------------------------------------------------------------------------------- 24 Mg 1 -5.316259198927986e-01 -5.316259198858803e-01 6.91835e-12 1.74206e-10 2 2.211223484750330e-01 2.211223484830235e-01 7.99044e-12 3.94263e-11 3 -1.877991666357440e-01 -1.877991666341249e-01 1.61909e-12 4.47820e-11 ----------------------------------------------------------------------------------------------------- 25 Mg 1 2.492044441777255e-01 2.492044441536905e-01 2.40350e-11 6.31452e-10 * 2 1.870846849020413e-01 1.870846849458635e-01 4.38221e-11 1.96613e-10 3 -4.427709918466418e-02 -4.427709918549971e-02 8.35526e-13 1.47097e-11 ----------------------------------------------------------------------------------------------------- 26 Mg 1 -3.617203185325085e-01 -3.617203185190830e-01 1.34255e-11 4.98838e-11 2 -3.330512228034104e-01 -3.330512228030923e-01 3.18134e-13 1.32278e-11 3 5.140677233377846e-01 5.140677233407152e-01 2.93054e-12 7.71782e-11 ----------------------------------------------------------------------------------------------------- 27 Mg 1 2.902894965148224e-01 2.902894965146249e-01 1.97509e-13 4.26533e-10 2 -1.496429748256488e-01 -1.496429748280661e-01 2.41734e-12 6.84049e-11 3 -3.498693774322066e-01 -3.498693774328331e-01 6.26499e-13 9.52044e-12 ----------------------------------------------------------------------------------------------------- 28 Mg 1 -2.962305199660295e-02 -2.962305199315865e-02 3.44431e-12 2.06373e-11 2 6.387406229654875e-02 6.387406229793238e-02 1.38363e-12 1.44023e-11 3 -1.713208193497117e-01 -1.713208193451979e-01 4.51378e-12 2.08892e-10 ----------------------------------------------------------------------------------------------------- 29 Mg 1 4.086408670944118e-01 4.086408670899546e-01 4.45727e-12 1.33881e-10 2 2.892038827193999e-01 2.892038827237022e-01 4.30228e-12 4.38303e-10 3 8.487651397713540e-01 8.487651397786123e-01 7.25831e-12 1.61854e-09 * ----------------------------------------------------------------------------------------------------- 30 Mg 1 3.482008029725603e-01 3.482008030040722e-01 3.15119e-11 4.24454e-11 2 -8.227332202210740e-02 -8.227332205363656e-02 3.15292e-11 1.03802e-10 3 -1.545270351442127e-01 -1.545270351430293e-01 1.18336e-12 2.58660e-10 ----------------------------------------------------------------------------------------------------- 31 Mg 1 1.366188359491964e-01 1.366188359581801e-01 8.98367e-12 8.42271e-11 2 -1.477894178160669e-01 -1.477894177985698e-01 1.74971e-11 2.64161e-11 3 -2.004156983267381e-01 -2.004156983083702e-01 1.83679e-11 1.82245e-10 ----------------------------------------------------------------------------------------------------- 32 Mg 1 -5.243527772306512e-01 -5.243527771870113e-01 4.36399e-11 5.21544e-11 2 3.661197865003313e-02 3.661197864630907e-02 3.72406e-12 1.81919e-11 3 2.228339315665503e-01 2.228339315581563e-01 8.39395e-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 2.860342201714415e-01 3.15081e-13 6.94178e-12 2 2.696189496023143e-01 2.696189496039578e-01 1.64357e-12 1.27981e-10 3 2.963072322491682e-01 2.963072322490811e-01 8.70970e-14 2.27002e-12 ----------------------------------------------------------------------------------------------------- 2 Zn 1 -1.991621241026029e+00 -1.991621241030687e+00 4.65805e-12 7.40497e-11 2 1.156280478351279e+00 1.156280478346557e+00 4.72200e-12 1.38842e-11 3 -3.415970565480702e-01 -3.415970565527670e-01 4.69680e-12 1.00551e-11 ----------------------------------------------------------------------------------------------------- 3 Zn 1 -6.385903845859258e-01 -6.385903845918711e-01 5.94536e-12 2.37450e-11 2 2.350581230915160e-01 2.350581230930374e-01 1.52145e-12 1.25920e-09 * 3 -3.419582862450037e-01 -3.419582862595116e-01 1.45079e-11 8.10765e-11 ----------------------------------------------------------------------------------------------------- 4 Zn 1 2.655307339631011e-01 2.655307339644760e-01 1.37496e-12 2.45237e-12 2 -8.916698132346444e-02 -8.916698132750885e-02 4.04440e-12 9.82907e-12 3 -6.227054012427830e-01 -6.227054012399958e-01 2.78710e-12 3.23900e-09 * ----------------------------------------------------------------------------------------------------- 5 Zn 1 1.336913625800727e+00 1.336913625795814e+00 4.91296e-12 1.01529e-10 2 -1.204600024421981e+00 -1.204600024420366e+00 1.61515e-12 4.34288e-11 3 -5.514282825747188e-02 -5.514282825767233e-02 2.00444e-13 3.11927e-12 ----------------------------------------------------------------------------------------------------- 6 Zn 1 -2.085777025337145e-01 -2.085777025338539e-01 1.39416e-13 5.30901e-11 2 1.068522832935636e+00 1.068522832936652e+00 1.01652e-12 2.39726e-11 3 -9.698036137170349e-01 -9.698036137164631e-01 5.71876e-13 2.19391e-12 ----------------------------------------------------------------------------------------------------- 7 Zn 1 -2.348043710874916e-01 -2.348043710905959e-01 3.10429e-12 1.58641e-11 2 -8.776280135391501e-01 -8.776280135421619e-01 3.01181e-12 9.93620e-10 * 3 1.214354390829572e+00 1.214354390830598e+00 1.02629e-12 2.92120e-11 ----------------------------------------------------------------------------------------------------- 8 Zn 1 4.587671249687675e-01 4.587671249752289e-01 6.46144e-12 2.63911e-11 2 -2.699666579872551e-01 -2.699666579899346e-01 2.67958e-12 9.27061e-11 3 5.542301092487956e-01 5.542301092283421e-01 2.04534e-11 3.71844e-11 ----------------------------------------------------------------------------------------------------- 9 Zn 1 -2.983978182723985e-01 -2.983978182743264e-01 1.92785e-12 1.01236e-11 2 -2.416906710026000e-01 -2.416906710024764e-01 1.23596e-13 1.49481e-11 3 4.415557256350870e-02 4.415557256271487e-02 7.93823e-13 2.55416e-11 ----------------------------------------------------------------------------------------------------- 10 Zn 1 -2.065621650234620e-01 -2.065621650249641e-01 1.50210e-12 4.64895e-12 2 8.134167782752962e-01 8.134167782829341e-01 7.63789e-12 1.27547e-10 3 -5.895641941580476e-01 -5.895641941563088e-01 1.73883e-12 6.78935e-11 ----------------------------------------------------------------------------------------------------- 11 Zn 1 1.306012964670475e+00 1.306012964666178e+00 4.29701e-12 1.56736e-10 2 -1.096007414591333e+00 -1.096007414606433e+00 1.51001e-11 2.86897e-10 3 -1.002556103236862e-01 -1.002556103372307e-01 1.35446e-11 1.19311e-10 ----------------------------------------------------------------------------------------------------- 12 Zn 1 -6.282042223690302e-01 -6.282042223745833e-01 5.55311e-12 9.71367e-12 2 3.547476089897933e-01 3.547476089900073e-01 2.14051e-13 1.60683e-11 3 -8.577257700295246e-02 -8.577257701160490e-02 8.65244e-12 1.88285e-11 ----------------------------------------------------------------------------------------------------- 13 Zn 1 2.128507100607354e-01 2.128507100592733e-01 1.46219e-12 7.49953e-12 2 -4.788105431421992e-01 -4.788105431468260e-01 4.62685e-12 2.34490e-10 3 -5.939780190083483e-01 -5.939780190042317e-01 4.11660e-12 5.02492e-11 ----------------------------------------------------------------------------------------------------- 14 Zn 1 -1.925074693803035e-01 -1.925074693812288e-01 9.25371e-13 4.41452e-12 2 -2.036405868200696e-01 -2.036405868188246e-01 1.24498e-12 2.60298e-11 3 2.642574148316839e-01 2.642574148325430e-01 8.59091e-13 2.77404e-11 ----------------------------------------------------------------------------------------------------- 15 Zn 1 4.659948398574364e-01 4.659948398561409e-01 1.29552e-12 2.21936e-11 2 -4.123714435525809e-01 -4.123714435530135e-01 4.32598e-13 7.19487e-11 3 -7.686774841880180e-01 -7.686774841861229e-01 1.89504e-12 4.29279e-11 ----------------------------------------------------------------------------------------------------- 16 Zn 1 1.110979980842178e+00 1.110979980836715e+00 5.46230e-12 8.23779e-11 2 1.031195408401142e-01 1.031195408425066e-01 2.39243e-12 9.27174e-11 3 -4.527913732070223e-01 -4.527913732066055e-01 4.16889e-13 5.35887e-11 ----------------------------------------------------------------------------------------------------- 17 Zn 1 2.711896553550948e-01 2.711896553541381e-01 9.56735e-13 2.99993e-12 2 -9.127574787498266e-02 -9.127574787455574e-02 4.26922e-13 3.32397e-09 * 3 4.686062363989946e-02 4.686062364059251e-02 6.93043e-13 6.13200e-12 ----------------------------------------------------------------------------------------------------- 18 Zn 1 1.345836284259591e-01 1.345836284268768e-01 9.17710e-13 5.82292e-11 2 -1.290999795239428e+00 -1.290999795238645e+00 7.83151e-13 1.59921e-11 3 -2.274984785740366e+00 -2.274984785746599e+00 6.23279e-12 1.13082e-10 ----------------------------------------------------------------------------------------------------- 19 Zn 1 4.745879474590614e-01 4.745879474734696e-01 1.44082e-11 1.07132e-10 2 -8.377992791995281e-01 -8.377992791919177e-01 7.61047e-12 2.57292e-10 3 2.286324054620278e-01 2.286324054685747e-01 6.54690e-12 1.36279e-09 * ----------------------------------------------------------------------------------------------------- 20 Zn 1 -6.590042487508123e-01 -6.590042487497867e-01 1.02562e-12 3.46629e-11 2 3.912773044064423e-01 3.912773044014665e-01 4.97580e-12 4.81403e-11 3 8.179024982527661e-02 8.179024982445099e-02 8.25617e-13 2.26113e-09 * ----------------------------------------------------------------------------------------------------- 21 Zn 1 7.395585291360843e-01 7.395585291176956e-01 1.83887e-11 2.37483e-10 2 -3.708335909882184e-01 -3.708335909967997e-01 8.58130e-12 4.28674e-11 3 3.601208088910464e-01 3.601208089035580e-01 1.25117e-11 3.54467e-11 ----------------------------------------------------------------------------------------------------- 22 Zn 1 7.871111868154826e-01 7.871111868064686e-01 9.01401e-12 1.37823e-10 2 -1.777132902355119e+00 -1.777132902358947e+00 3.82805e-12 6.53473e-11 3 -1.076311002157469e+00 -1.076311002158202e+00 7.33413e-13 2.05181e-10 ----------------------------------------------------------------------------------------------------- 23 Zn 1 -2.318799707135832e-01 -2.318799707138167e-01 2.33535e-13 5.33519e-11 2 2.906568983023637e-01 2.906568982993384e-01 3.02536e-12 3.08433e-10 3 -2.436985163226633e-01 -2.436985163229330e-01 2.69701e-13 3.44945e-11 ----------------------------------------------------------------------------------------------------- 24 Zn 1 -3.409103269878120e-01 -3.409103269650042e-01 2.28078e-11 7.35427e-11 2 -1.119217751104093e+00 -1.119217751109391e+00 5.29798e-12 5.65559e-11 3 6.090957596393018e-01 6.090957596499644e-01 1.06626e-11 8.87055e-11 ----------------------------------------------------------------------------------------------------- 25 Zn 1 -1.660018626253734e+00 -1.660018626238885e+00 1.48492e-11 1.10031e-10 2 9.157859237972240e-01 9.157859237713964e-01 2.58276e-11 1.06280e-10 3 3.041994451258264e-01 3.041994451248652e-01 9.61120e-13 3.04594e-11 ----------------------------------------------------------------------------------------------------- 26 Zn 1 -6.059074558098877e-01 -6.059074558306128e-01 2.07251e-11 2.43165e-10 2 -1.143235645744320e-01 -1.143235645958662e-01 2.14342e-11 1.17739e-10 3 1.160749599303759e+00 1.160749599342322e+00 3.85634e-11 1.26398e-10 ----------------------------------------------------------------------------------------------------- 27 Zn 1 2.101105839585191e-01 2.101105839481789e-01 1.03401e-11 2.39063e-09 * 2 1.700004968869128e+00 1.700004968864462e+00 4.66582e-12 6.36493e-09 * 3 1.796697067915595e+00 1.796697067912878e+00 2.71738e-12 7.81423e-10 * ----------------------------------------------------------------------------------------------------- 28 Zn 1 2.743180285125304e-01 2.743180285010684e-01 1.14620e-11 8.83545e-11 2 -2.852934085682539e-01 -2.852934085670957e-01 1.15818e-12 1.88884e-10 3 -2.330871748558623e-01 -2.330871748653312e-01 9.46884e-12 1.75751e-10 ----------------------------------------------------------------------------------------------------- 29 Zn 1 -1.436182755498295e+00 -1.436182755483094e+00 1.52012e-11 2.81934e-11 2 9.348155443844348e-01 9.348155443895870e-01 5.15221e-12 6.15219e-10 * 3 -1.542277351498681e-01 -1.542277351505174e-01 6.49231e-13 5.69656e-11 ----------------------------------------------------------------------------------------------------- 30 Zn 1 -1.738261664339705e-01 -1.738261664488301e-01 1.48596e-11 3.35856e-11 2 5.073402971635022e-01 5.073402971597856e-01 3.71658e-12 3.93625e-11 3 6.971855349354886e-01 6.971855349260248e-01 9.46387e-12 5.63547e-11 ----------------------------------------------------------------------------------------------------- 31 Zn 1 1.122908856439941e+00 1.122908856440358e+00 4.16778e-13 3.72165e-11 2 1.771950492607074e+00 1.771950492607457e+00 3.83693e-13 4.20837e-11 3 1.339380575151421e+00 1.339380575148238e+00 3.18257e-12 6.12805e-11 ----------------------------------------------------------------------------------------------------- 32 Zn 1 4.954230828922988e-02 4.954230828135401e-02 7.87587e-12 5.79035e-09 * 2 2.481626346685705e-01 2.481626346664100e-01 2.16049e-12 1.23260e-09 * 3 -9.346113148770270e-02 -9.346113148605434e-02 1.64836e-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 = ----------------------- = 1.87487e-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 -1.314724420833437e-01 4.85556e-12 2.66468e-11 2 -3.365643682164229e-01 -3.365643682188231e-01 2.40025e-12 1.06800e-11 3 1.521254623187939e-01 1.521254623162945e-01 2.49939e-12 3.51319e-12 ----------------------------------------------------------------------------------------------------- 2 Ca 1 6.875596877536252e-01 6.875596877583923e-01 4.76708e-12 3.26555e-11 2 1.826824125049797e-01 1.826824125143778e-01 9.39807e-12 2.96692e-11 3 -8.423592755419932e-01 -8.423592755536424e-01 1.16492e-11 2.73592e-11 ----------------------------------------------------------------------------------------------------- 3 Zn 1 -2.499753446471069e-01 -2.499753446482421e-01 1.13523e-12 3.89150e-12 2 1.864631417735028e-01 1.864631417739947e-01 4.91912e-13 1.38342e-11 3 5.741759382148124e-01 5.741759382120278e-01 2.78455e-12 1.84337e-11 ----------------------------------------------------------------------------------------------------- 4 Ca 1 -1.111622014449019e+00 -1.111622014448896e+00 1.23235e-13 2.61937e-11 2 -1.530143518712551e-01 -1.530143518738250e-01 2.56983e-12 8.40086e-12 3 5.421575305038672e-01 5.421575305052839e-01 1.41676e-12 6.90958e-11 ----------------------------------------------------------------------------------------------------- 5 Mg 1 2.478390489440850e-01 2.478390489449109e-01 8.25950e-13 4.75152e-11 2 -2.182379828974058e-01 -2.182379828987830e-01 1.37723e-12 4.91955e-11 3 -2.075881187311490e-01 -2.075881187310805e-01 6.84730e-14 6.81571e-10 * ----------------------------------------------------------------------------------------------------- 6 Mg 1 1.031256192936184e-01 1.031256192930902e-01 5.28216e-13 5.55791e-11 2 -5.312783394236845e-01 -5.312783394312726e-01 7.58804e-12 3.61857e-11 3 -5.476711552411854e-01 -5.476711552540967e-01 1.29113e-11 4.48651e-11 ----------------------------------------------------------------------------------------------------- 7 Zn 1 -4.276367364049654e-01 -4.276367363929292e-01 1.20362e-11 7.00362e-12 2 2.811882009073799e-01 2.811882009008956e-01 6.48426e-12 1.59287e-11 3 3.627162080931436e-02 3.627162080268116e-02 6.63319e-12 9.74291e-12 ----------------------------------------------------------------------------------------------------- 8 Ca 1 -6.769111020972908e-01 -6.769111021178167e-01 2.05259e-11 1.61585e-10 2 -1.113995853035948e+00 -1.113995853043172e+00 7.22400e-12 5.36953e-11 3 6.551389603456363e-01 6.551389603639375e-01 1.83011e-11 2.24859e-10 ----------------------------------------------------------------------------------------------------- 9 Ca 1 -3.912443280134343e-01 -3.912443280138592e-01 4.24938e-13 5.71289e-11 2 4.522309861220094e-01 4.522309861224194e-01 4.10005e-13 4.91016e-11 3 -3.426403870822692e-01 -3.426403870814753e-01 7.93920e-13 3.02589e-11 ----------------------------------------------------------------------------------------------------- 10 Mg 1 3.858020624422854e-01 3.858020624569632e-01 1.46778e-11 2.45086e-11 2 1.612847300959687e-01 1.612847301007383e-01 4.76955e-12 6.71737e-11 3 2.679351280159137e-01 2.679351280167799e-01 8.66196e-13 1.41000e-11 ----------------------------------------------------------------------------------------------------- 11 Mg 1 -2.160298697278552e-02 -2.160298696943075e-02 3.35477e-12 1.69334e-09 * 2 4.966147380526619e-01 4.966147380532653e-01 6.03462e-13 1.71800e-11 3 3.064410978692585e-01 3.064410978520130e-01 1.72455e-11 4.64083e-10 ----------------------------------------------------------------------------------------------------- 12 Zn 1 2.187279671396752e-01 2.187279671401510e-01 4.75758e-13 7.76483e-11 2 -4.590075860587071e-01 -4.590075860701391e-01 1.14320e-11 4.25648e-11 3 7.590027911967709e-03 7.590027916254838e-03 4.28713e-12 4.33297e-11 ----------------------------------------------------------------------------------------------------- 13 Mg 1 -6.570915917047864e-01 -6.570915917035040e-01 1.28242e-12 1.79409e-11 2 -4.745738288687826e-01 -4.745738288694343e-01 6.51756e-13 6.20795e-10 * 3 -5.900793272227509e-01 -5.900793272148198e-01 7.93110e-12 1.64032e-09 * ----------------------------------------------------------------------------------------------------- 14 Mg 1 1.066470500935120e-02 1.066470501025621e-02 9.05012e-13 1.41214e-10 2 9.455069693367155e-02 9.455069693460101e-02 9.29465e-13 2.57614e-11 3 2.054540405026954e-01 2.054540405037697e-01 1.07434e-12 2.42318e-10 ----------------------------------------------------------------------------------------------------- 15 Ca 1 1.546278774589379e+00 1.546278774569050e+00 2.03291e-11 7.60843e-10 * 2 1.180368065892757e+00 1.180368065899165e+00 6.40754e-12 1.40155e-11 3 6.430648909310184e-01 6.430648909438027e-01 1.27843e-11 5.24876e-11 ----------------------------------------------------------------------------------------------------- 16 Ca 1 7.063509517345629e-02 7.063509516595211e-02 7.50418e-12 4.38745e-11 2 1.437641540735135e+00 1.437641540732474e+00 2.66120e-12 5.55119e-10 * 3 -9.831130468076777e-01 -9.831130468097843e-01 2.10654e-12 6.92043e-11 ----------------------------------------------------------------------------------------------------- 17 Ca 1 8.827748672745416e-01 8.827748672733094e-01 1.23213e-12 1.21651e-10 2 -2.285568775716452e-02 -2.285568776148346e-02 4.31894e-12 2.43753e-11 3 2.876180011924232e-02 2.876180011784429e-02 1.39803e-12 1.89840e-11 ----------------------------------------------------------------------------------------------------- 18 Mg 1 -1.063915828608264e-02 -1.063915824582339e-02 4.02593e-11 1.67311e-10 2 -4.427750229209909e-01 -4.427750229274439e-01 6.45295e-12 2.47610e-11 3 3.627501373043074e-01 3.627501373021907e-01 2.11670e-12 5.89795e-11 ----------------------------------------------------------------------------------------------------- 19 Zn 1 4.494942266212300e-02 4.494942266217512e-02 5.21180e-14 9.23803e-10 * 2 2.951558497737482e-01 2.951558497736719e-01 7.62723e-14 3.06413e-11 3 -4.345033339724325e-01 -4.345033339719220e-01 5.10481e-13 1.40120e-09 * ----------------------------------------------------------------------------------------------------- 20 Zn 1 2.758977043428407e-01 2.758977043463322e-01 3.49148e-12 1.08687e-10 2 5.510330976823094e-02 5.510330976620482e-02 2.02612e-12 1.71611e-10 3 -4.660353168035568e-01 -4.660353167989665e-01 4.59027e-12 3.15907e-11 ----------------------------------------------------------------------------------------------------- 21 Ca 1 -1.381299688823673e-01 -1.381299689235986e-01 4.12313e-11 5.97034e-11 2 2.903253512588002e-01 2.903253512753011e-01 1.65009e-11 1.42537e-10 3 2.049930537274923e-01 2.049930537420430e-01 1.45507e-11 5.35308e-11 ----------------------------------------------------------------------------------------------------- 22 Zn 1 -2.937506313675993e-01 -2.937506313300277e-01 3.75717e-11 3.62023e-10 2 -7.123716398623553e-02 -7.123716396160922e-02 2.46263e-11 1.16680e-10 3 6.716066377317965e-02 6.716066376416635e-02 9.01330e-12 4.03671e-11 ----------------------------------------------------------------------------------------------------- 23 Mg 1 -1.225012627704714e-01 -1.225012627708819e-01 4.10491e-13 1.13909e-11 2 1.827526853947621e-01 1.827526853969914e-01 2.22933e-12 5.75496e-11 3 -7.688434645472619e-02 -7.688434645430073e-02 4.25465e-13 2.48565e-11 ----------------------------------------------------------------------------------------------------- 24 Zn 1 -1.123132816300214e+00 -1.123132816304320e+00 4.10671e-12 3.21378e-10 2 3.209372094784814e-01 3.209372094811980e-01 2.71660e-12 2.29379e-10 3 -1.619418222712266e+00 -1.619418222712020e+00 2.46247e-13 5.32472e-11 ----------------------------------------------------------------------------------------------------- 25 Ca 1 1.774638352366770e+00 1.774638352364296e+00 2.47447e-12 1.61837e-10 2 8.469135153915751e-01 8.469135153891136e-01 2.46148e-12 6.88373e-11 3 -5.677551472488056e-01 -5.677551472492823e-01 4.76730e-13 7.06080e-11 ----------------------------------------------------------------------------------------------------- 26 Zn 1 -3.995621907752538e-01 -3.995621907871971e-01 1.19433e-11 1.70084e-11 2 -1.895048692327994e+00 -1.895048692335891e+00 7.89635e-12 1.30120e-10 3 -7.282429193222032e-01 -7.282429193237234e-01 1.52023e-12 6.75012e-11 ----------------------------------------------------------------------------------------------------- 27 Mg 1 -1.725816827623459e-01 -1.725816827586138e-01 3.73215e-12 2.00592e-10 2 5.037103278657924e-03 5.037103280740616e-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 -7.139895746611796e-01 5.43077e-12 5.67268e-11 2 4.106265985187283e-01 4.106265985218753e-01 3.14704e-12 6.90609e-12 3 1.547861155584445e+00 1.547861155579602e+00 4.84301e-12 7.41089e-11 ----------------------------------------------------------------------------------------------------- 29 Ca 1 -1.373547671868280e+00 -1.373547671826525e+00 4.17550e-11 2.87343e-11 2 -2.730060394007623e+00 -2.730060394039648e+00 3.20250e-11 3.90744e-10 3 1.407606617603295e+00 1.407606617593146e+00 1.01490e-11 2.05680e-10 ----------------------------------------------------------------------------------------------------- 30 Mg 1 5.098126246616169e-01 5.098126246885371e-01 2.69201e-11 7.01997e-11 2 5.568696760897204e-01 5.568696760341737e-01 5.55467e-11 8.71315e-11 3 -4.475803323496826e-01 -4.475803323461761e-01 3.50653e-12 4.35040e-11 ----------------------------------------------------------------------------------------------------- 31 Zn 1 1.589053925742267e+00 1.589053925728373e+00 1.38938e-11 1.86600e-09 * 2 6.657963117269873e-01 6.657963117319184e-01 4.93117e-12 1.37303e-10 3 5.816138363322961e-01 5.816138363560147e-01 2.37186e-11 9.15832e-11 ----------------------------------------------------------------------------------------------------- 32 Mg 1 -3.323683533496831e-01 -3.323683533484151e-01 1.26793e-12 3.11459e-11 2 3.461071476744559e-01 3.461071476714366e-01 3.01936e-12 7.45059e-11 3 5.277225314015591e-01 5.277225314127965e-01 1.12373e-11 9.71343e-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.