!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : EAM_Dynamo_MendelevAstaRahman_2009_AlMg__MO_658278549784_005 Supported species : Al Mg 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 = Al | a0 = 4.045270919799805 | (Configuration in file "config-Al.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Al 1 5.567355686199699e-01 5.567355686110217e-01 8.94818e-12 2.34402e-10 2 2.584932822427836e-01 2.584932821553634e-01 8.74202e-11 2.98100e-10 3 2.666675420130465e-01 2.666675420269867e-01 1.39402e-11 3.56620e-11 ----------------------------------------------------------------------------------------------------- 2 Al 1 -4.021344430650741e-01 -4.021344429656626e-01 9.94115e-11 2.68089e-10 2 3.938647420800962e-01 3.938647421493333e-01 6.92371e-11 1.78737e-10 3 6.956123114859925e-01 6.956123114124598e-01 7.35326e-11 3.71712e-10 ----------------------------------------------------------------------------------------------------- 3 Al 1 2.377814992360322e-01 2.377814993132233e-01 7.71910e-11 3.66717e-10 2 5.040490422138129e-01 5.040490422872551e-01 7.34423e-11 7.81051e-10 3 -2.187285941496135e-01 -2.187285940023083e-01 1.47305e-10 7.47355e-10 ----------------------------------------------------------------------------------------------------- 4 Al 1 7.260955080582775e-01 7.260955079885040e-01 6.97735e-11 1.68943e-09 2 1.960401886754273e-01 1.960401886930099e-01 1.75826e-11 4.35699e-11 3 2.288974092710085e-01 2.288974094059181e-01 1.34910e-10 1.71523e-09 ----------------------------------------------------------------------------------------------------- 5 Al 1 2.052829519108130e-01 2.052829520618836e-01 1.51071e-10 2.16563e-09 2 2.359983492770172e-01 2.359983492793104e-01 2.29319e-12 1.06040e-10 3 4.818768952987117e-01 4.818768952142921e-01 8.44196e-11 1.56091e-09 ----------------------------------------------------------------------------------------------------- 6 Al 1 -7.020328991270607e-01 -7.020328991745747e-01 4.75140e-11 3.59297e-10 2 3.682110722162008e-01 3.682110723519352e-01 1.35734e-10 3.31301e-10 3 7.169849999335530e-01 7.169850000095934e-01 7.60404e-11 7.49364e-10 ----------------------------------------------------------------------------------------------------- 7 Al 1 5.907224154965549e-02 5.907224155278740e-02 3.13190e-12 1.61855e-10 2 -6.236685337513526e-01 -6.236685333274957e-01 4.23857e-10 2.29506e-09 3 -9.292608296178915e-01 -9.292608296510422e-01 3.31507e-11 4.02199e-10 ----------------------------------------------------------------------------------------------------- 8 Al 1 -8.017454086295848e-01 -8.017454085281323e-01 1.01453e-10 2.40395e-10 2 -7.922146503793540e-01 -7.922146503372645e-01 4.20896e-11 6.09927e-11 3 -4.301431460580301e-01 -4.301431460278826e-01 3.01474e-11 5.36722e-10 ----------------------------------------------------------------------------------------------------- 9 Al 1 6.235942832336103e-02 6.235942817699391e-02 1.46367e-10 3.34121e-09 * 2 -5.105772456973640e-01 -5.105772457163206e-01 1.89566e-11 1.00970e-10 3 4.458822557418279e-02 4.458822556182861e-02 1.23542e-11 4.95054e-10 ----------------------------------------------------------------------------------------------------- 10 Al 1 -2.601173722695308e-01 -2.601173722440414e-01 2.54894e-11 1.39524e-09 2 1.277455782252927e-01 1.277455782421986e-01 1.69059e-11 6.69233e-10 3 -2.918642502889329e-01 -2.918642503813098e-01 9.23769e-11 3.08208e-10 ----------------------------------------------------------------------------------------------------- 11 Al 1 -4.426473906715807e-01 -4.426473906381566e-01 3.34241e-11 3.13251e-09 * 2 -6.012987865881517e-01 -6.012987866062104e-01 1.80587e-11 1.97788e-10 3 1.152808764678953e+00 1.152808764900796e+00 2.21843e-10 1.86007e-09 ----------------------------------------------------------------------------------------------------- 12 Al 1 5.396147891907521e-01 5.396147890521836e-01 1.38568e-10 8.55118e-11 2 -1.687017775005232e-01 -1.687017774736661e-01 2.68571e-11 2.98767e-10 3 2.665628736266804e-01 2.665628736540554e-01 2.73750e-11 9.35449e-11 ----------------------------------------------------------------------------------------------------- 13 Al 1 -1.255977854463506e-01 -1.255977846080615e-01 8.38289e-10 1.45835e-09 2 -7.250289509019061e-01 -7.250289509468455e-01 4.49394e-11 9.36111e-11 3 -1.123389197655317e+00 -1.123389197515985e+00 1.39332e-10 9.95054e-10 ----------------------------------------------------------------------------------------------------- 14 Al 1 -4.559037661283203e-01 -4.559037662034436e-01 7.51232e-11 5.87151e-11 2 -2.390282556901379e-01 -2.390282556176057e-01 7.25323e-11 4.14475e-10 3 4.468922358444860e-01 4.468922358574756e-01 1.29897e-11 1.15277e-10 ----------------------------------------------------------------------------------------------------- 15 Al 1 1.026164828698918e+00 1.026164828850445e+00 1.51527e-10 5.57730e-10 2 -5.746094216496686e-01 -5.746094217129730e-01 6.33045e-11 4.20257e-10 3 -8.798296428658994e-02 -8.798296438812502e-02 1.01535e-10 7.03320e-10 ----------------------------------------------------------------------------------------------------- 16 Al 1 5.331311724268682e-01 5.331311725702115e-01 1.43343e-10 3.02939e-10 2 7.581905800689478e-01 7.581905801899858e-01 1.21038e-10 3.58271e-10 3 4.521055876754695e-01 4.521055877919333e-01 1.16464e-10 4.60720e-10 ----------------------------------------------------------------------------------------------------- 17 Al 1 1.837899991276046e-01 1.837899991175968e-01 1.00077e-11 3.78069e-10 2 3.952437963862682e-01 3.952437963627096e-01 2.35585e-11 8.15873e-10 3 -2.886779961711285e-01 -2.886779961822347e-01 1.11062e-11 2.39652e-10 ----------------------------------------------------------------------------------------------------- 18 Al 1 2.570495617495552e-03 2.570495698020621e-03 8.05251e-11 1.68450e-10 2 7.300723950798027e-01 7.300723950070344e-01 7.27683e-11 1.20990e-09 3 1.382069253057684e-01 1.382069253708787e-01 6.51103e-11 1.46673e-09 ----------------------------------------------------------------------------------------------------- 19 Al 1 1.943405364012738e-01 1.943405363780653e-01 2.32086e-11 6.29561e-11 2 2.414134075425600e-01 2.414134075799072e-01 3.73471e-11 1.53593e-10 3 -3.058872540622399e-01 -3.058872542464357e-01 1.84196e-10 9.86804e-10 ----------------------------------------------------------------------------------------------------- 20 Al 1 6.555112075848522e-01 6.555112074827369e-01 1.02115e-10 2.33306e-10 2 4.287938031310023e-01 4.287938031227956e-01 8.20666e-12 1.40821e-10 3 -5.778438720290381e-01 -5.778438720251751e-01 3.86302e-12 6.18853e-10 ----------------------------------------------------------------------------------------------------- 21 Al 1 -7.127378344306933e-01 -7.127378347987886e-01 3.68095e-10 3.12363e-10 2 4.079873574506145e-01 4.079873574858870e-01 3.52725e-11 2.33187e-10 3 2.645349246463601e-01 2.645349245716578e-01 7.47023e-11 6.55379e-10 ----------------------------------------------------------------------------------------------------- 22 Al 1 -2.075191387005598e-01 -2.075191385814785e-01 1.19081e-10 8.72916e-10 2 1.106610192902259e+00 1.106610192860038e+00 4.22207e-11 9.77638e-10 3 9.363107802251182e-01 9.363107803200058e-01 9.48877e-11 1.95991e-09 ----------------------------------------------------------------------------------------------------- 23 Al 1 -5.942888409431007e-01 -5.942888409396047e-01 3.49609e-12 1.48011e-10 2 4.674435592211172e-01 4.674435592328078e-01 1.16906e-11 4.30897e-09 * 3 -4.813862746445071e-01 -4.813862745997856e-01 4.47214e-11 8.10232e-11 ----------------------------------------------------------------------------------------------------- 24 Al 1 3.320789069367753e-01 3.320789069018871e-01 3.48882e-11 1.81897e-09 2 2.032233370136353e-01 2.032233369953383e-01 1.82971e-11 2.68219e-10 3 -7.374222364345772e-01 -7.374222364861437e-01 5.15665e-11 4.33189e-10 ----------------------------------------------------------------------------------------------------- 25 Al 1 6.337662369889204e-01 6.337662369480075e-01 4.09129e-11 5.31418e-11 2 -4.640739780551799e-01 -4.640739780667821e-01 1.16022e-11 1.89420e-10 3 1.074992614383457e-01 1.074992613365537e-01 1.01792e-10 4.82293e-10 ----------------------------------------------------------------------------------------------------- 26 Al 1 -5.135368190603284e-01 -5.135368191310913e-01 7.07628e-11 3.57093e-10 2 8.795859902096595e-04 8.795860029495779e-04 1.27399e-11 1.42305e-09 3 -7.420531299811370e-01 -7.420531300287279e-01 4.75908e-11 3.26060e-10 ----------------------------------------------------------------------------------------------------- 27 Al 1 1.072753365777354e+00 1.072753365497716e+00 2.79639e-10 4.00520e-10 2 -2.736677340626987e+00 -2.736677340449460e+00 1.77528e-10 2.45961e-10 3 -2.827923538547303e-01 -2.827923538238424e-01 3.08878e-11 1.78591e-10 ----------------------------------------------------------------------------------------------------- 28 Al 1 -1.319736977660060e+00 -1.319736977695702e+00 3.56419e-11 2.10879e-09 2 1.391019359998067e+00 1.391019359973403e+00 2.46638e-11 3.80738e-10 3 -2.154934627729919e-01 -2.154934627649668e-01 8.02508e-12 1.47803e-10 ----------------------------------------------------------------------------------------------------- 29 Al 1 -6.756743557788463e-01 -6.756743558101025e-01 3.12562e-11 4.18611e-10 2 -8.065869149338595e-01 -8.065869149664548e-01 3.25954e-11 6.19560e-10 3 2.433525951655685e-01 2.433525951445197e-01 2.10488e-11 5.65010e-11 ----------------------------------------------------------------------------------------------------- 30 Al 1 -3.338030269213361e-01 -3.338030269204370e-01 8.99170e-13 2.24002e-10 2 3.358983494349715e-01 3.358983496211406e-01 1.86169e-10 2.57546e-10 3 1.671877039630817e-01 1.671877038745420e-01 8.85397e-11 8.35524e-11 ----------------------------------------------------------------------------------------------------- 31 Al 1 4.626018954518603e-01 4.626018955401771e-01 8.83167e-11 2.10199e-09 2 -9.613544855363819e-01 -9.613544855220112e-01 1.43707e-11 1.98115e-10 3 7.792407371855652e-03 7.792407608836355e-03 2.36981e-10 6.40076e-10 ----------------------------------------------------------------------------------------------------- 32 Al 1 6.382542693164361e-02 6.382542683382424e-02 9.78194e-11 8.86613e-10 2 6.526423621607811e-01 6.526423621209607e-01 3.98204e-11 1.88588e-10 3 9.504411848854176e-02 9.504411855973538e-02 7.11936e-11 3.14277e-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 = 18, direction = 1: |F_model - F_numer| error = ----------------------- = 3.13267e-08 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 = 4.495426177978516 | (Configuration in file "config-Mg.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Mg 1 2.191236559152287e-02 2.191236563422897e-02 4.27061e-11 3.43884e-10 2 -6.024249100165713e-01 -6.024249099152283e-01 1.01343e-10 1.13326e-10 3 -4.498408513582894e-01 -4.498408514195534e-01 6.12640e-11 1.92025e-10 ----------------------------------------------------------------------------------------------------- 2 Mg 1 1.192274494031558e+00 1.192274493842238e+00 1.89320e-10 1.58648e-10 2 -4.956991637503615e-01 -4.956991637006436e-01 4.97180e-11 2.50829e-10 3 -9.514373397455125e-02 -9.514373402567881e-02 5.11276e-11 9.54455e-10 ----------------------------------------------------------------------------------------------------- 3 Mg 1 -7.441135480488490e-01 -7.441135480418368e-01 7.01217e-12 9.91077e-11 2 7.966499452651193e-02 7.966499451782831e-02 8.68362e-12 1.46946e-10 3 -3.225007666488146e-02 -3.225007661700623e-02 4.78752e-11 2.60258e-10 ----------------------------------------------------------------------------------------------------- 4 Mg 1 -3.040890805981481e-01 -3.040890806297651e-01 3.16170e-11 2.17681e-10 2 6.009063971911919e-01 6.009063971716863e-01 1.95056e-11 6.75877e-10 3 1.229731515047285e+00 1.229731514998255e+00 4.90306e-11 1.88455e-10 ----------------------------------------------------------------------------------------------------- 5 Mg 1 -3.123787614049054e-01 -3.123787615293907e-01 1.24485e-10 1.71861e-10 2 -1.333357272118707e-01 -1.333357271739387e-01 3.79319e-11 1.40709e-10 3 -9.830631452456939e-01 -9.830631451458477e-01 9.98462e-11 1.49078e-09 * ----------------------------------------------------------------------------------------------------- 6 Mg 1 6.459077095151672e-01 6.459077094388072e-01 7.63600e-11 4.45336e-11 2 -5.175538750732142e-01 -5.175538751269484e-01 5.37342e-11 4.14610e-10 3 -5.115665574835275e-01 -5.115665575545127e-01 7.09852e-11 1.36289e-10 ----------------------------------------------------------------------------------------------------- 7 Mg 1 6.532958128356314e-01 6.532958127927919e-01 4.28395e-11 7.51788e-11 2 -1.541870726143940e-01 -1.541870725867897e-01 2.76044e-11 1.11153e-10 3 2.939009672901283e-01 2.939009672937833e-01 3.65508e-12 4.71286e-10 ----------------------------------------------------------------------------------------------------- 8 Mg 1 -9.732302456361700e-01 -9.732302455742464e-01 6.19236e-11 1.03571e-09 2 1.354213174210452e+00 1.354213174193527e+00 1.69256e-11 6.45899e-11 3 4.564725750043132e-01 4.564725750253548e-01 2.10416e-11 3.34435e-10 ----------------------------------------------------------------------------------------------------- 9 Mg 1 -5.002128829843142e-01 -5.002128829202334e-01 6.40809e-11 5.52274e-10 2 6.688067862674886e-01 6.688067862905972e-01 2.31086e-11 8.28900e-10 3 -1.632552773412374e-01 -1.632552772262238e-01 1.15014e-10 1.12420e-10 ----------------------------------------------------------------------------------------------------- 10 Mg 1 1.249290899096187e-01 1.249290899065509e-01 3.06784e-12 5.65209e-10 2 -1.832312542740819e-01 -1.832312543108392e-01 3.67573e-11 3.53491e-10 3 -3.072019730154418e-01 -3.072019729652266e-01 5.02152e-11 1.63096e-10 ----------------------------------------------------------------------------------------------------- 11 Mg 1 1.099483487957620e+00 1.099483487945925e+00 1.16951e-11 2.96801e-09 * 2 -7.739344797705771e-01 -7.739344797458001e-01 2.47770e-11 5.30529e-10 3 3.070146072553194e-01 3.070146072077986e-01 4.75208e-11 8.63847e-11 ----------------------------------------------------------------------------------------------------- 12 Mg 1 -4.154176900669513e-01 -4.154176900495221e-01 1.74292e-11 3.39465e-10 2 2.624935033193763e-01 2.624935032812100e-01 3.81664e-11 1.45257e-11 3 3.478341579656892e-01 3.478341579345221e-01 3.11671e-11 1.46397e-09 * ----------------------------------------------------------------------------------------------------- 13 Mg 1 -3.445696306277617e-01 -3.445696306510462e-01 2.32845e-11 4.87465e-10 2 6.583571521230936e-01 6.583571521184770e-01 4.61664e-12 6.33220e-11 3 3.996024261792638e-01 3.996024261620462e-01 1.72176e-11 7.03087e-10 ----------------------------------------------------------------------------------------------------- 14 Mg 1 -4.513693780560881e-01 -4.513693780734118e-01 1.73237e-11 1.48521e-10 2 -3.764555570692222e-01 -3.764555570413976e-01 2.78246e-11 1.32858e-10 3 2.790196639939471e-01 2.790196640298223e-01 3.58752e-11 1.10343e-10 ----------------------------------------------------------------------------------------------------- 15 Mg 1 1.477544729111086e-01 1.477544729105890e-01 5.19557e-13 7.49965e-11 2 7.391865137661422e-01 7.391865137575725e-01 8.56970e-12 3.82385e-10 3 -2.985179181713896e-01 -2.985179180736591e-01 9.77305e-11 4.65432e-10 ----------------------------------------------------------------------------------------------------- 16 Mg 1 4.343841025657359e-01 4.343841025600126e-01 5.72326e-12 1.72478e-10 2 -4.448335490201524e-01 -4.448335490831837e-01 6.30313e-11 1.18798e-10 3 1.019522928127887e-01 1.019522927977161e-01 1.50726e-11 3.88045e-10 ----------------------------------------------------------------------------------------------------- 17 Mg 1 -4.351372532980815e-03 -4.351372534184907e-03 1.20409e-12 1.77806e-10 2 -9.941231156035294e-01 -9.941231155816084e-01 2.19210e-11 2.74284e-10 3 -1.150974613074778e+00 -1.150974613148755e+00 7.39775e-11 2.29999e-10 ----------------------------------------------------------------------------------------------------- 18 Mg 1 1.292689693944769e+00 1.292689693910333e+00 3.44356e-11 1.99363e-10 2 -3.628924990037893e-01 -3.628924988244651e-01 1.79324e-10 1.56524e-09 * 3 -3.278451091260202e-01 -3.278451090026852e-01 1.23335e-10 2.66870e-10 ----------------------------------------------------------------------------------------------------- 19 Mg 1 2.785595910698559e-01 2.785595910691386e-01 7.17260e-13 2.66837e-10 2 4.086981188176971e-01 4.086981187852031e-01 3.24940e-11 3.82070e-10 3 -2.702220084974587e-01 -2.702220084888202e-01 8.63848e-12 3.69832e-10 ----------------------------------------------------------------------------------------------------- 20 Mg 1 -1.439123113806006e-01 -1.439123113148394e-01 6.57612e-11 2.03471e-10 2 7.370615887723423e-01 7.370615888366251e-01 6.42828e-11 2.91077e-11 3 9.317926328573771e-01 9.317926328844056e-01 2.70285e-11 3.30152e-10 ----------------------------------------------------------------------------------------------------- 21 Mg 1 1.332980015513807e-02 1.332980014310261e-02 1.20355e-11 1.92592e-10 2 -1.417568810610843e-01 -1.417568809576828e-01 1.03401e-10 9.51208e-10 3 1.262745858559451e+00 1.262745858592524e+00 3.30729e-11 1.43898e-10 ----------------------------------------------------------------------------------------------------- 22 Mg 1 1.412473229152670e-01 1.412473228717627e-01 4.35043e-11 2.36441e-10 2 -3.496021296999792e-01 -3.496021297304444e-01 3.04652e-11 9.66652e-11 3 4.862803299778823e-01 4.862803299871900e-01 9.30761e-12 3.99633e-10 ----------------------------------------------------------------------------------------------------- 23 Mg 1 -3.807183441866448e-01 -3.807183441652096e-01 2.14352e-11 2.76402e-10 2 4.108381426457943e-01 4.108381426467502e-01 9.55958e-13 6.71541e-10 3 -3.518033388699588e-01 -3.518033388820032e-01 1.20444e-11 3.36155e-10 ----------------------------------------------------------------------------------------------------- 24 Mg 1 -3.226456077218997e-01 -3.226456076740560e-01 4.78436e-11 1.40458e-10 2 -5.708168888319591e-01 -5.708168886833301e-01 1.48629e-10 1.40645e-09 * 3 -4.106699272327085e-01 -4.106699271982783e-01 3.44302e-11 8.61059e-11 ----------------------------------------------------------------------------------------------------- 25 Mg 1 -8.806514785455664e-01 -8.806514785179920e-01 2.75744e-11 1.91870e-09 * 2 5.509473180351487e-01 5.509473179925712e-01 4.25775e-11 7.50922e-11 3 -5.398634989582004e-01 -5.398634987913441e-01 1.66856e-10 1.23693e-10 ----------------------------------------------------------------------------------------------------- 26 Mg 1 3.307718173103339e-01 3.307718173473120e-01 3.69781e-11 4.45428e-10 2 -5.240976578799456e-01 -5.240976579050195e-01 2.50739e-11 1.64139e-09 * 3 -5.277179301897836e-01 -5.277179303621707e-01 1.72387e-10 2.73836e-10 ----------------------------------------------------------------------------------------------------- 27 Mg 1 8.952487973002349e-01 8.952487972136784e-01 8.65564e-11 1.04025e-10 2 2.513047813448179e-01 2.513047812828748e-01 6.19431e-11 1.20511e-10 3 4.043288111571999e-01 4.043288111517076e-01 5.49233e-12 1.90387e-10 ----------------------------------------------------------------------------------------------------- 28 Mg 1 -2.503455020930306e-01 -2.503455020672142e-01 2.58165e-11 8.07120e-11 2 -2.794950341074597e-02 -2.794950341203448e-02 1.28851e-12 4.25085e-10 3 1.670295668807521e-01 1.670295668741160e-01 6.63611e-12 9.21297e-11 ----------------------------------------------------------------------------------------------------- 29 Mg 1 -1.330113681218629e+00 -1.330113681167582e+00 5.10474e-11 1.65724e-10 2 -1.432435422070728e-01 -1.432435421670032e-01 4.00696e-11 2.79170e-10 3 3.852827205029405e-01 3.852827204726451e-01 3.02954e-11 3.07479e-10 ----------------------------------------------------------------------------------------------------- 30 Mg 1 6.400370972277157e-01 6.400370972235050e-01 4.21074e-12 2.02765e-10 2 4.049310292552777e-01 4.049310292643524e-01 9.07469e-12 2.94218e-10 3 -7.859090328220021e-01 -7.859090327354890e-01 8.65131e-11 7.44842e-11 ----------------------------------------------------------------------------------------------------- 31 Mg 1 5.184527783170439e-01 5.184527783257388e-01 8.69482e-12 1.08737e-10 2 -4.876303745737706e-01 -4.876303745884978e-01 1.47272e-11 1.46932e-10 3 -8.557375592498845e-02 -8.557375596639995e-02 4.14115e-11 4.61114e-10 ----------------------------------------------------------------------------------------------------- 32 Mg 1 -1.072158918455782e+00 -1.072158918369549e+00 8.62332e-11 1.17731e-09 2 1.563586807969862e-01 1.563586807493706e-01 4.76156e-11 4.80202e-10 3 2.384306224665731e-01 2.384306222045812e-01 2.61992e-10 1.22857e-09 ----------------------------------------------------------------------------------------------------- * 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 = 1, direction = 1: |F_model - F_numer| error = ----------------------- = 1.94895e-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. MIXED STRUCTURE -- Species = Al Mg | a0 = 4.212245066817559 | (Configuration in file "config-AlMg.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Mg 1 -5.253624720910673e-01 -5.253624720281450e-01 6.29223e-11 3.41392e-10 2 -3.729078324750653e-01 -3.729078325388848e-01 6.38195e-11 1.85030e-10 3 -3.584041733561867e-01 -3.584041733479136e-01 8.27316e-12 8.62731e-11 ----------------------------------------------------------------------------------------------------- 2 Al 1 7.800590938838462e-01 7.800590938771816e-01 6.66456e-12 2.83125e-10 2 7.619791557419264e-01 7.619791559097377e-01 1.67811e-10 1.61216e-10 3 6.417954120140589e-01 6.417954120723861e-01 5.83272e-11 1.35406e-09 ----------------------------------------------------------------------------------------------------- 3 Al 1 8.827544583475527e-01 8.827544583726464e-01 2.50937e-11 3.99150e-10 2 3.577053645748605e-01 3.577053645511259e-01 2.37346e-11 3.38653e-10 3 3.692606962290271e-01 3.692606962986938e-01 6.96667e-11 3.71978e-10 ----------------------------------------------------------------------------------------------------- 4 Mg 1 -5.082618088214269e-01 -5.082618087691130e-01 5.23139e-11 3.89592e-10 2 -1.663945472091100e-01 -1.663945471418898e-01 6.72202e-11 4.52236e-10 3 5.949676679086973e-01 5.949676679798758e-01 7.11785e-11 1.01829e-09 ----------------------------------------------------------------------------------------------------- 5 Al 1 -6.452489738784840e-01 -6.452489738859895e-01 7.50544e-12 2.56425e-10 2 -2.203653366975331e-01 -2.203653366867615e-01 1.07716e-11 1.39013e-10 3 2.369800212799051e-01 2.369800212253501e-01 5.45550e-11 3.72350e-10 ----------------------------------------------------------------------------------------------------- 6 Mg 1 3.229598249297566e-01 3.229598249352404e-01 5.48384e-12 3.13050e-10 2 1.421448807241250e-01 1.421448807432894e-01 1.91645e-11 1.09473e-10 3 2.015320045421438e-01 2.015320044873403e-01 5.48035e-11 1.85323e-10 ----------------------------------------------------------------------------------------------------- 7 Al 1 -6.659931329773576e-01 -6.659931331529969e-01 1.75639e-10 5.21595e-11 2 5.355398818322334e-01 5.355398818147463e-01 1.74871e-11 2.61606e-10 3 3.986038549376429e-01 3.986038549173533e-01 2.02895e-11 5.44254e-11 ----------------------------------------------------------------------------------------------------- 8 Mg 1 -5.186571433647732e-01 -5.186571432280512e-01 1.36722e-10 1.60541e-10 2 4.621762643039855e-01 4.621762643055392e-01 1.55376e-12 2.67057e-09 * 3 7.448270826090589e-01 7.448270826312188e-01 2.21598e-11 9.56416e-10 ----------------------------------------------------------------------------------------------------- 9 Al 1 8.688281981762842e-01 8.688281980846532e-01 9.16310e-11 1.15685e-10 2 -1.916373806697283e-01 -1.916373806976485e-01 2.79202e-11 7.44749e-11 3 4.127637966074599e-01 4.127637965896991e-01 1.77608e-11 2.54864e-11 ----------------------------------------------------------------------------------------------------- 10 Mg 1 -7.634863791418905e-01 -7.634863791340737e-01 7.81686e-12 9.30673e-11 2 4.710258821354810e-01 4.710258822019758e-01 6.64949e-11 1.27191e-10 3 -3.746238088687563e-01 -3.746238088714714e-01 2.71505e-12 2.57563e-09 * ----------------------------------------------------------------------------------------------------- 11 Al 1 1.221287335017260e+00 1.221287335060737e+00 4.34768e-11 2.15146e-10 2 -5.128919003891288e-01 -5.128919003886315e-01 4.97269e-13 1.53434e-09 3 6.084052905014099e-01 6.084052903776068e-01 1.23803e-10 4.73672e-10 ----------------------------------------------------------------------------------------------------- 12 Mg 1 -2.912235532922501e-01 -2.912235531949441e-01 9.73060e-11 1.23134e-09 2 3.717025787105382e-01 3.717025787116281e-01 1.08985e-12 2.14249e-10 3 1.029211328114760e-01 1.029211328686845e-01 5.72085e-11 1.65302e-09 ----------------------------------------------------------------------------------------------------- 13 Mg 1 6.829215864043067e-01 6.829215865535579e-01 1.49251e-10 1.12400e-10 2 -1.120898785446842e+00 -1.120898785421256e+00 2.55864e-11 4.69821e-10 3 -5.021927623885380e-01 -5.021927624247451e-01 3.62070e-11 8.75274e-11 ----------------------------------------------------------------------------------------------------- 14 Al 1 -7.160262471940207e-01 -7.160262471974547e-01 3.43392e-12 2.30648e-10 2 -6.787174143453399e-01 -6.787174143318169e-01 1.35231e-11 2.90844e-10 3 9.603396065323218e-01 9.603396064720650e-01 6.02568e-11 5.17832e-10 ----------------------------------------------------------------------------------------------------- 15 Al 1 -6.017556548263548e-01 -6.017556548204674e-01 5.88740e-12 3.25352e-10 2 5.224840858761651e-01 5.224840858687032e-01 7.46192e-12 2.21532e-10 3 -3.865042279497977e-01 -3.865042280321181e-01 8.23204e-11 3.86132e-10 ----------------------------------------------------------------------------------------------------- 16 Al 1 3.801901153563709e-01 3.801901154488092e-01 9.24383e-11 6.14883e-10 2 2.870571949204563e-01 2.870571949876906e-01 6.72343e-11 4.06930e-10 3 8.203411765925057e-01 8.203411765143774e-01 7.81283e-11 4.55061e-10 ----------------------------------------------------------------------------------------------------- 17 Mg 1 -3.255889296824618e-01 -3.255889296518377e-01 3.06241e-11 6.02699e-10 2 -2.263057305126093e-01 -2.263057304562831e-01 5.63262e-11 6.33985e-10 3 -9.430066546271726e-01 -9.430066546596254e-01 3.24528e-11 4.57802e-09 * ----------------------------------------------------------------------------------------------------- 18 Mg 1 1.743966475152446e-01 1.743966473431371e-01 1.72107e-10 9.48224e-10 2 8.216547187443225e-01 8.216547187845357e-01 4.02132e-11 2.45790e-10 3 -2.125537698871601e+00 -2.125537698860962e+00 1.06395e-11 2.68482e-10 ----------------------------------------------------------------------------------------------------- 19 Mg 1 6.578368823560248e-01 6.578368825653725e-01 2.09348e-10 1.36664e-09 2 -4.942608861225514e-01 -4.942608860846487e-01 3.79027e-11 1.52742e-09 3 1.039943784315164e+00 1.039943784374856e+00 5.96916e-11 2.69613e-10 ----------------------------------------------------------------------------------------------------- 20 Mg 1 -1.340408951579816e+00 -1.340408951569853e+00 9.96336e-12 3.01346e-10 2 -7.556540403220751e-01 -7.556540403423678e-01 2.02928e-11 3.04550e-10 3 8.953461421248496e-01 8.953461420966929e-01 2.81567e-11 5.99603e-10 ----------------------------------------------------------------------------------------------------- 21 Al 1 -1.388878257861462e-02 -1.388878252066871e-02 5.79459e-11 1.89123e-09 * 2 5.652332826414815e-01 5.652332825848286e-01 5.66529e-11 6.18079e-11 3 -8.161750534870676e-01 -8.161750535426794e-01 5.56117e-11 1.12376e-10 ----------------------------------------------------------------------------------------------------- 22 Mg 1 -1.055584898537255e-01 -1.055584898799712e-01 2.62457e-11 4.28344e-10 2 -6.733603579918082e-01 -6.733603580555283e-01 6.37201e-11 7.37765e-10 3 -4.123089471812043e-01 -4.123089473098837e-01 1.28679e-10 3.36299e-10 ----------------------------------------------------------------------------------------------------- 23 Mg 1 2.268580302909119e-01 2.268580302291869e-01 6.17250e-11 2.52017e-10 2 2.116438410242022e-01 2.116438410228330e-01 1.36921e-12 1.25390e-10 3 -1.223225073402907e-01 -1.223225073263778e-01 1.39129e-11 9.50733e-10 ----------------------------------------------------------------------------------------------------- 24 Mg 1 -2.193810261228698e-01 -2.193810260642854e-01 5.85844e-11 5.48017e-10 2 -6.311006673737467e-01 -6.311006676115692e-01 2.37823e-10 8.45888e-11 3 7.526340051884724e-02 7.526340055332009e-02 3.44729e-11 4.20265e-10 ----------------------------------------------------------------------------------------------------- 25 Al 1 3.570075372787608e-01 3.570075373580276e-01 7.92669e-11 2.92518e-10 2 -3.905218134655531e-02 -3.905218138282393e-02 3.62686e-11 2.89341e-10 3 -1.471124059803711e+00 -1.471124059871939e+00 6.82281e-11 2.21485e-10 ----------------------------------------------------------------------------------------------------- 26 Al 1 2.293869903056963e-01 2.293869902870339e-01 1.86624e-11 6.06699e-10 2 -6.902083230847151e-01 -6.902083230862116e-01 1.49647e-12 8.78999e-11 3 -7.815977076404256e-01 -7.815977077990024e-01 1.58577e-10 1.01691e-09 ----------------------------------------------------------------------------------------------------- 27 Al 1 1.373562726966890e+00 1.373562727038181e+00 7.12910e-11 6.42527e-10 2 1.204804555476870e+00 1.204804555435646e+00 4.12239e-11 7.42056e-10 3 2.049048708390996e-01 2.049048708619521e-01 2.28525e-11 2.02962e-10 ----------------------------------------------------------------------------------------------------- 28 Mg 1 1.792910765939491e-02 1.792910760500621e-02 5.43887e-11 1.75669e-10 2 1.834417778334969e-01 1.834417777514872e-01 8.20097e-11 1.03599e-09 3 3.703462219254970e-01 3.703462219233113e-01 2.18570e-12 1.47182e-09 ----------------------------------------------------------------------------------------------------- 29 Al 1 -4.638703140548783e-01 -4.638703140786951e-01 2.38168e-11 1.51639e-10 2 6.139863542428891e-01 6.139863543307011e-01 8.78121e-11 2.02126e-10 3 5.310340051925061e-01 5.310340052089951e-01 1.64890e-11 8.83464e-11 ----------------------------------------------------------------------------------------------------- 30 Al 1 -5.729957408692073e-01 -5.729957408598286e-01 9.37872e-12 3.01176e-10 2 -1.062063067735322e+00 -1.062063067726019e+00 9.30367e-12 2.49068e-10 3 -1.968611326017748e-01 -1.968611325934984e-01 8.27635e-12 1.99010e-10 ----------------------------------------------------------------------------------------------------- 31 Al 1 4.825893189235375e-03 4.825893208460780e-03 1.92254e-11 3.74023e-10 2 1.057365270687587e+00 1.057365270788261e+00 1.00673e-10 1.18838e-10 3 -4.847138903524286e-01 -4.847138903455696e-01 6.85896e-12 3.87523e-10 ----------------------------------------------------------------------------------------------------- 32 Mg 1 9.690317265166336e-02 9.690317261716719e-02 3.44962e-11 1.40013e-10 2 -7.341266377484901e-01 -7.341266377602016e-01 1.17115e-11 4.10783e-10 3 -2.342035430127163e-01 -2.342035429178780e-01 9.48383e-11 1.37282e-09 ----------------------------------------------------------------------------------------------------- * 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 = 31, direction = 1: |F_model - F_numer| error = ----------------------- = 3.98380e-09 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 3.13267e-08 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: B Comment: The letter grade B was assigned because the normalized error in the computation was 3.13267e-08 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.