!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 = 4.0452709198 | (Configuration in file "config-Al.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Al 1 5.567355686199718e-01 5.567355685960693e-01 2.39024e-11 2.24377e-10 2 2.584932822427853e-01 2.584932821261672e-01 1.16618e-10 1.65894e-10 3 2.666675420130487e-01 2.666675419791938e-01 3.38548e-11 3.08716e-10 ----------------------------------------------------------------------------------------------------- 2 Al 1 -4.021344430650784e-01 -4.021344430283858e-01 3.66926e-11 6.52132e-10 2 3.938647420800979e-01 3.938647420083752e-01 7.17226e-11 4.36811e-11 3 6.956123114859908e-01 6.956123116166744e-01 1.30684e-10 3.67355e-11 ----------------------------------------------------------------------------------------------------- 3 Al 1 2.377814992360331e-01 2.377814993104241e-01 7.43910e-11 4.62448e-10 2 5.040490422138098e-01 5.040490422211398e-01 7.33003e-12 3.47276e-10 3 -2.187285941496143e-01 -2.187285941272701e-01 2.23441e-11 6.53052e-10 ----------------------------------------------------------------------------------------------------- 4 Al 1 7.260955080582764e-01 7.260955080963780e-01 3.81016e-11 2.13167e-10 2 1.960401886754272e-01 1.960401886806826e-01 5.25541e-12 3.95505e-10 3 2.288974092710079e-01 2.288974093902800e-01 1.19272e-10 1.09378e-09 ----------------------------------------------------------------------------------------------------- 5 Al 1 2.052829519108137e-01 2.052829519434770e-01 3.26633e-11 1.45284e-10 2 2.359983492770177e-01 2.359983493072505e-01 3.02328e-11 1.09124e-09 3 4.818768952987145e-01 4.818768953192175e-01 2.05029e-11 1.93507e-10 ----------------------------------------------------------------------------------------------------- 6 Al 1 -7.020328991270627e-01 -7.020328990936489e-01 3.34138e-11 4.65488e-10 2 3.682110722162001e-01 3.682110721868384e-01 2.93617e-11 2.44747e-10 3 7.169849999335551e-01 7.169849999545235e-01 2.09683e-11 3.96617e-10 ----------------------------------------------------------------------------------------------------- 7 Al 1 5.907224154964903e-02 5.907224151347223e-02 3.61768e-11 3.25336e-10 2 -6.236685337513587e-01 -6.236685336745418e-01 7.68169e-11 2.13894e-10 3 -9.292608296179002e-01 -9.292608296032709e-01 1.46293e-11 2.74897e-10 ----------------------------------------------------------------------------------------------------- 8 Al 1 -8.017454086295710e-01 -8.017454082843557e-01 3.45215e-10 4.73039e-10 2 -7.922146503793598e-01 -7.922146502765482e-01 1.02812e-10 9.23278e-09 * 3 -4.301431460580370e-01 -4.301431460907261e-01 3.26891e-11 4.46447e-11 ----------------------------------------------------------------------------------------------------- 9 Al 1 6.235942832336100e-02 6.235942831241609e-02 1.09449e-11 3.51215e-10 2 -5.105772456973746e-01 -5.105772456808302e-01 1.65444e-11 1.70794e-10 3 4.458822557417688e-02 4.458822556992945e-02 4.24744e-12 1.75465e-10 ----------------------------------------------------------------------------------------------------- 10 Al 1 -2.601173722695292e-01 -2.601173722340031e-01 3.55262e-11 2.74120e-10 2 1.277455782252968e-01 1.277455781211092e-01 1.04188e-10 6.07383e-10 3 -2.918642502889391e-01 -2.918642502645172e-01 2.44219e-11 4.73938e-10 ----------------------------------------------------------------------------------------------------- 11 Al 1 -4.426473906715894e-01 -4.426473908128404e-01 1.41251e-10 9.01466e-10 2 -6.012987865881542e-01 -6.012987864555260e-01 1.32628e-10 1.37470e-10 3 1.152808764678948e+00 1.152808764703788e+00 2.48408e-11 2.58798e-10 ----------------------------------------------------------------------------------------------------- 12 Al 1 5.396147891907469e-01 5.396147891851327e-01 5.61418e-12 5.05240e-10 2 -1.687017775005174e-01 -1.687017777196037e-01 2.19086e-10 3.91217e-10 3 2.665628736266918e-01 2.665628736117273e-01 1.49645e-11 1.47064e-10 ----------------------------------------------------------------------------------------------------- 13 Al 1 -1.255977854463532e-01 -1.255977861960650e-01 7.49712e-10 1.69813e-09 * 2 -7.250289509019103e-01 -7.250289509042284e-01 2.31803e-12 1.28605e-10 3 -1.123389197655323e+00 -1.123389197847216e+00 1.91893e-10 4.22973e-10 ----------------------------------------------------------------------------------------------------- 14 Al 1 -4.559037661283190e-01 -4.559037660139195e-01 1.14399e-10 7.58444e-10 2 -2.390282556901347e-01 -2.390282555877050e-01 1.02430e-10 1.44011e-10 3 4.468922358444822e-01 4.468922358760090e-01 3.15268e-11 2.02472e-10 ----------------------------------------------------------------------------------------------------- 15 Al 1 1.026164828698918e+00 1.026164828593396e+00 1.05522e-10 5.74197e-10 2 -5.746094216496855e-01 -5.746094215775871e-01 7.20984e-11 5.58608e-11 3 -8.798296428658500e-02 -8.798296431186596e-02 2.52810e-11 2.77098e-10 ----------------------------------------------------------------------------------------------------- 16 Al 1 5.331311724268768e-01 5.331311724236373e-01 3.23952e-12 2.82962e-10 2 7.581905800689582e-01 7.581905799428971e-01 1.26061e-10 2.10759e-10 3 4.521055876754754e-01 4.521055877276203e-01 5.21449e-11 2.24715e-10 ----------------------------------------------------------------------------------------------------- 17 Al 1 1.837899991276103e-01 1.837899992244714e-01 9.68611e-11 4.10947e-10 2 3.952437963862725e-01 3.952437963982857e-01 1.20132e-11 4.07660e-10 3 -2.886779961711263e-01 -2.886779961906586e-01 1.95324e-11 4.50831e-10 ----------------------------------------------------------------------------------------------------- 18 Al 1 2.570495617483260e-03 2.570495620342455e-03 2.85920e-12 5.51851e-10 2 7.300723950797996e-01 7.300723950525666e-01 2.72330e-11 1.49363e-10 3 1.382069253057701e-01 1.382069252857262e-01 2.00439e-11 9.49108e-11 ----------------------------------------------------------------------------------------------------- 19 Al 1 1.943405364012653e-01 1.943405364563787e-01 5.51134e-11 3.90488e-10 2 2.414134075425616e-01 2.414134075115701e-01 3.09915e-11 4.62534e-10 3 -3.058872540622427e-01 -3.058872540977654e-01 3.55228e-11 1.39345e-10 ----------------------------------------------------------------------------------------------------- 20 Al 1 6.555112075848559e-01 6.555112075181133e-01 6.67426e-11 2.36286e-10 2 4.287938031309987e-01 4.287938028025814e-01 3.28417e-10 2.94148e-10 3 -5.778438720290410e-01 -5.778438719995093e-01 2.95317e-11 1.30913e-10 ----------------------------------------------------------------------------------------------------- 21 Al 1 -7.127378344306895e-01 -7.127378343611467e-01 6.95428e-11 2.52856e-09 * 2 4.079873574506124e-01 4.079873574619754e-01 1.13630e-11 6.76542e-10 3 2.645349246463543e-01 2.645349246637111e-01 1.73569e-11 2.30075e-10 ----------------------------------------------------------------------------------------------------- 22 Al 1 -2.075191387005572e-01 -2.075191386975473e-01 3.00990e-12 2.66643e-10 2 1.106610192902269e+00 1.106610192817707e+00 8.45624e-11 4.99384e-10 3 9.363107802251228e-01 9.363107802223390e-01 2.78377e-12 2.40317e-10 ----------------------------------------------------------------------------------------------------- 23 Al 1 -5.942888409430997e-01 -5.942888409503828e-01 7.28306e-12 3.90284e-09 * 2 4.674435592211143e-01 4.674435592120056e-01 9.10871e-12 3.66012e-11 3 -4.813862746445024e-01 -4.813862745933805e-01 5.11219e-11 3.43785e-10 ----------------------------------------------------------------------------------------------------- 24 Al 1 3.320789069367808e-01 3.320789069998106e-01 6.30299e-11 3.93179e-10 2 2.032233370136411e-01 2.032233370160101e-01 2.36899e-12 4.08736e-10 3 -7.374222364345701e-01 -7.374222364255805e-01 8.98959e-12 3.27555e-10 ----------------------------------------------------------------------------------------------------- 25 Al 1 6.337662369889210e-01 6.337662368673570e-01 1.21564e-10 2.49012e-10 2 -4.640739780551766e-01 -4.640739780181013e-01 3.70753e-11 9.45735e-11 3 1.074992614383432e-01 1.074992613825271e-01 5.58161e-11 3.52365e-10 ----------------------------------------------------------------------------------------------------- 26 Al 1 -5.135368190603363e-01 -5.135368190745920e-01 1.42557e-11 1.07478e-10 2 8.795859902060131e-04 8.795860459418311e-04 5.57358e-11 2.18635e-10 3 -7.420531299811138e-01 -7.420531298891557e-01 9.19581e-11 3.12401e-10 ----------------------------------------------------------------------------------------------------- 27 Al 1 1.072753365777330e+00 1.072753365838130e+00 6.07996e-11 2.80528e-10 2 -2.736677340626960e+00 -2.736677340590866e+00 3.60947e-11 5.27576e-10 3 -2.827923538547369e-01 -2.827923538442278e-01 1.05091e-11 1.35082e-10 ----------------------------------------------------------------------------------------------------- 28 Al 1 -1.319736977660029e+00 -1.319736977573007e+00 8.70222e-11 3.21241e-10 2 1.391019359998043e+00 1.391019360004644e+00 6.60028e-12 4.35885e-09 * 3 -2.154934627729965e-01 -2.154934627643397e-01 8.65674e-12 3.78192e-11 ----------------------------------------------------------------------------------------------------- 29 Al 1 -6.756743557788331e-01 -6.756743556625098e-01 1.16323e-10 3.05566e-10 2 -8.065869149338525e-01 -8.065869148977869e-01 3.60656e-11 2.57819e-10 3 2.433525951655710e-01 2.433525951416775e-01 2.38935e-11 3.11762e-10 ----------------------------------------------------------------------------------------------------- 30 Al 1 -3.338030269213400e-01 -3.338030269403376e-01 1.89976e-11 1.85156e-10 2 3.358983494349717e-01 3.358983494530254e-01 1.80537e-11 3.24969e-10 3 1.671877039630859e-01 1.671877039129830e-01 5.01029e-11 1.68262e-10 ----------------------------------------------------------------------------------------------------- 31 Al 1 4.626018954518739e-01 4.626018954876500e-01 3.57761e-11 1.14849e-09 2 -9.613544855363925e-01 -9.613544854646070e-01 7.17855e-11 5.54030e-10 3 7.792407371849309e-03 7.792407404541011e-03 3.26917e-11 4.71885e-10 ----------------------------------------------------------------------------------------------------- 32 Al 1 6.382542693162030e-02 6.382542698237881e-02 5.07585e-11 4.58989e-10 2 6.526423621607940e-01 6.526423620000281e-01 1.60766e-10 5.27340e-10 3 9.504411848854070e-02 9.504411847663501e-02 1.19057e-11 6.44256e-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 dicontinuities. Maximum error obtained for particle = 26, direction = 2: |F_model - F_numer| error = ----------------------- = 6.33660e-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 = 4.49542617798 | (Configuration in file "config-Mg.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Mg 1 2.191236559152510e-02 2.191236552063697e-02 7.08881e-11 9.61473e-11 2 -6.024249100165735e-01 -6.024249099537554e-01 6.28181e-11 2.38208e-10 3 -4.498408513582908e-01 -4.498408512488067e-01 1.09484e-10 1.67160e-10 ----------------------------------------------------------------------------------------------------- 2 Mg 1 1.192274494031569e+00 1.192274494033267e+00 1.69798e-12 2.43656e-10 2 -4.956991637503613e-01 -4.956991637612089e-01 1.08477e-11 5.18492e-10 3 -9.514373397455464e-02 -9.514373398745739e-02 1.29027e-11 5.38494e-10 ----------------------------------------------------------------------------------------------------- 3 Mg 1 -7.441135480488548e-01 -7.441135479732187e-01 7.56361e-11 2.01692e-10 2 7.966499452650484e-02 7.966499453102023e-02 4.51539e-12 3.86993e-10 3 -3.225007666488443e-02 -3.225007668526966e-02 2.03852e-11 7.05450e-10 ----------------------------------------------------------------------------------------------------- 4 Mg 1 -3.040890805981515e-01 -3.040890805357817e-01 6.23698e-11 2.91796e-10 2 6.009063971912023e-01 6.009063971502298e-01 4.09726e-11 1.83099e-10 3 1.229731515047284e+00 1.229731515039666e+00 7.61857e-12 1.26511e-10 ----------------------------------------------------------------------------------------------------- 5 Mg 1 -3.123787614049017e-01 -3.123787613948489e-01 1.00528e-11 8.70126e-10 2 -1.333357272118773e-01 -1.333357272027268e-01 9.15051e-12 1.98435e-10 3 -9.830631452456990e-01 -9.830631452486206e-01 2.92155e-12 5.64709e-10 ----------------------------------------------------------------------------------------------------- 6 Mg 1 6.459077095151720e-01 6.459077095436763e-01 2.85043e-11 2.28532e-10 2 -5.175538750732146e-01 -5.175538750032290e-01 6.99856e-11 7.33507e-10 3 -5.115665574835301e-01 -5.115665574959376e-01 1.24075e-11 2.64232e-10 ----------------------------------------------------------------------------------------------------- 7 Mg 1 6.532958128356241e-01 6.532958128426529e-01 7.02882e-12 1.44835e-09 * 2 -1.541870726143894e-01 -1.541870726632150e-01 4.88255e-11 2.81465e-10 3 2.939009672901282e-01 2.939009673043591e-01 1.42308e-11 6.53581e-11 ----------------------------------------------------------------------------------------------------- 8 Mg 1 -9.732302456361644e-01 -9.732302455766446e-01 5.95198e-11 2.89723e-10 2 1.354213174210457e+00 1.354213174223264e+00 1.28069e-11 4.37173e-10 3 4.564725750043347e-01 4.564725749098650e-01 9.44697e-11 1.16170e-10 ----------------------------------------------------------------------------------------------------- 9 Mg 1 -5.002128829843173e-01 -5.002128830459327e-01 6.16154e-11 1.37813e-10 2 6.688067862674875e-01 6.688067863091861e-01 4.16986e-11 1.78788e-10 3 -1.632552773412369e-01 -1.632552773102485e-01 3.09884e-11 4.20472e-10 ----------------------------------------------------------------------------------------------------- 10 Mg 1 1.249290899096245e-01 1.249290898592030e-01 5.04215e-11 4.44772e-10 2 -1.832312542740803e-01 -1.832312543736983e-01 9.96180e-11 4.96227e-10 3 -3.072019730154383e-01 -3.072019730963212e-01 8.08829e-11 1.77879e-10 ----------------------------------------------------------------------------------------------------- 11 Mg 1 1.099483487957612e+00 1.099483487953170e+00 4.44134e-12 6.42970e-10 2 -7.739344797705797e-01 -7.739344797087971e-01 6.17826e-11 4.49585e-10 3 3.070146072553224e-01 3.070146072492271e-01 6.09529e-12 1.10762e-10 ----------------------------------------------------------------------------------------------------- 12 Mg 1 -4.154176900669521e-01 -4.154176900559093e-01 1.10428e-11 2.30574e-10 2 2.624935033193778e-01 2.624935033038316e-01 1.55461e-11 1.59434e-10 3 3.478341579656926e-01 3.478341580035628e-01 3.78702e-11 2.16762e-10 ----------------------------------------------------------------------------------------------------- 13 Mg 1 -3.445696306277680e-01 -3.445696306459276e-01 1.81596e-11 1.61765e-10 2 6.583571521230921e-01 6.583571521082695e-01 1.48226e-11 2.36104e-11 3 3.996024261792629e-01 3.996024262043608e-01 2.50979e-11 2.43708e-10 ----------------------------------------------------------------------------------------------------- 14 Mg 1 -4.513693780560888e-01 -4.513693780608073e-01 4.71850e-12 1.18868e-10 2 -3.764555570692240e-01 -3.764555571643005e-01 9.50766e-11 1.49503e-10 3 2.790196639939482e-01 2.790196639993989e-01 5.45075e-12 3.21217e-10 ----------------------------------------------------------------------------------------------------- 15 Mg 1 1.477544729111059e-01 1.477544729096103e-01 1.49553e-12 6.60683e-11 2 7.391865137661371e-01 7.391865138071448e-01 4.10078e-11 6.49193e-10 3 -2.985179181713870e-01 -2.985179181878031e-01 1.64161e-11 3.21995e-10 ----------------------------------------------------------------------------------------------------- 16 Mg 1 4.343841025657347e-01 4.343841025768964e-01 1.11617e-11 1.07270e-10 2 -4.448335490201510e-01 -4.448335490489556e-01 2.88046e-11 8.56601e-10 3 1.019522928127828e-01 1.019522927813576e-01 3.14252e-11 2.70658e-10 ----------------------------------------------------------------------------------------------------- 17 Mg 1 -4.351372532981481e-03 -4.351372507574409e-03 2.54071e-11 3.78727e-10 2 -9.941231156035304e-01 -9.941231155981246e-01 5.40579e-12 1.24288e-10 3 -1.150974613074778e+00 -1.150974613083387e+00 8.60845e-12 2.44125e-11 ----------------------------------------------------------------------------------------------------- 18 Mg 1 1.292689693944767e+00 1.292689693896871e+00 4.78959e-11 1.07128e-09 2 -3.628924990037888e-01 -3.628924989939076e-01 9.88115e-12 9.10083e-10 3 -3.278451091260132e-01 -3.278451090771076e-01 4.89056e-11 1.22422e-09 ----------------------------------------------------------------------------------------------------- 19 Mg 1 2.785595910698582e-01 2.785595911068663e-01 3.70081e-11 3.06165e-10 2 4.086981188176955e-01 4.086981187990806e-01 1.86148e-11 1.42713e-10 3 -2.702220084974559e-01 -2.702220085481951e-01 5.07392e-11 1.51072e-11 ----------------------------------------------------------------------------------------------------- 20 Mg 1 -1.439123113805934e-01 -1.439123113558426e-01 2.47508e-11 4.39688e-11 2 7.370615887723477e-01 7.370615887616224e-01 1.07253e-11 2.12209e-10 3 9.317926328573706e-01 9.317926328173955e-01 3.99750e-11 1.13258e-10 ----------------------------------------------------------------------------------------------------- 21 Mg 1 1.332980015514512e-02 1.332980010912661e-02 4.60185e-11 4.60352e-11 2 -1.417568810610769e-01 -1.417568810820099e-01 2.09330e-11 4.21251e-11 3 1.262745858559444e+00 1.262745858530669e+00 2.87756e-11 2.64368e-10 ----------------------------------------------------------------------------------------------------- 22 Mg 1 1.412473229152558e-01 1.412473226980974e-01 2.17158e-10 2.69515e-10 2 -3.496021296999726e-01 -3.496021296971399e-01 2.83268e-12 8.52765e-11 3 4.862803299778752e-01 4.862803299320228e-01 4.58524e-11 1.87034e-10 ----------------------------------------------------------------------------------------------------- 23 Mg 1 -3.807183441866451e-01 -3.807183441855584e-01 1.08663e-12 1.60523e-10 2 4.108381426457930e-01 4.108381426500247e-01 4.23167e-12 2.21156e-10 3 -3.518033388699582e-01 -3.518033388397851e-01 3.01731e-11 8.04757e-11 ----------------------------------------------------------------------------------------------------- 24 Mg 1 -3.226456077219007e-01 -3.226456076429899e-01 7.89108e-11 1.57405e-09 * 2 -5.708168888319625e-01 -5.708168888675942e-01 3.56317e-11 3.63016e-10 3 -4.106699272327104e-01 -4.106699272564872e-01 2.37768e-11 1.47369e-10 ----------------------------------------------------------------------------------------------------- 25 Mg 1 -8.806514785455691e-01 -8.806514783737932e-01 1.71776e-10 6.35129e-10 2 5.509473180351495e-01 5.509473181033097e-01 6.81601e-11 1.01851e-09 3 -5.398634989582041e-01 -5.398634989473606e-01 1.08434e-11 1.77634e-10 ----------------------------------------------------------------------------------------------------- 26 Mg 1 3.307718173103280e-01 3.307718173834824e-01 7.31544e-11 3.32341e-10 2 -5.240976578799456e-01 -5.240976578840094e-01 4.06386e-12 1.68005e-10 3 -5.277179301897820e-01 -5.277179302027800e-01 1.29980e-11 1.08655e-09 ----------------------------------------------------------------------------------------------------- 27 Mg 1 8.952487973002387e-01 8.952487973066703e-01 6.43163e-12 2.60043e-10 2 2.513047813448134e-01 2.513047813853440e-01 4.05306e-11 5.73680e-10 3 4.043288111572098e-01 4.043288111575232e-01 3.13360e-13 1.44921e-09 * ----------------------------------------------------------------------------------------------------- 28 Mg 1 -2.503455020930289e-01 -2.503455020772563e-01 1.57726e-11 1.31212e-10 2 -2.794950341074752e-02 -2.794950338394626e-02 2.68013e-11 2.16713e-10 3 1.670295668807454e-01 1.670295668962801e-01 1.55347e-11 8.10707e-11 ----------------------------------------------------------------------------------------------------- 29 Mg 1 -1.330113681218620e+00 -1.330113681241827e+00 2.32063e-11 1.12820e-10 2 -1.432435422070751e-01 -1.432435421706391e-01 3.64360e-11 1.85672e-09 * 3 3.852827205029375e-01 3.852827205057557e-01 2.81819e-12 1.27435e-10 ----------------------------------------------------------------------------------------------------- 30 Mg 1 6.400370972277113e-01 6.400370972103542e-01 1.73571e-11 1.89275e-10 2 4.049310292552762e-01 4.049310292486716e-01 6.60455e-12 2.90275e-10 3 -7.859090328220002e-01 -7.859090327764460e-01 4.55542e-11 3.57448e-10 ----------------------------------------------------------------------------------------------------- 31 Mg 1 5.184527783170526e-01 5.184527783173961e-01 3.43503e-13 9.09909e-11 2 -4.876303745737770e-01 -4.876303745574387e-01 1.63383e-11 4.36052e-11 3 -8.557375592498601e-02 -8.557375591717541e-02 7.81060e-12 1.44744e-10 ----------------------------------------------------------------------------------------------------- 32 Mg 1 -1.072158918455786e+00 -1.072158918470984e+00 1.51978e-11 7.21883e-11 2 1.563586807969932e-01 1.563586807613691e-01 3.56241e-11 4.74290e-10 3 2.384306224665700e-01 2.384306225556536e-01 8.90835e-11 1.03741e-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 dicontinuities. Maximum error obtained for particle = 17, direction = 1: |F_model - F_numer| error = ----------------------- = 5.83886e-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 = 4.06831644724 | (Configuration in file "config-AlMg.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Al 1 8.226692696093932e-01 8.226692695605664e-01 4.88268e-11 3.38886e-10 2 6.746035883287187e-01 6.746035883267208e-01 1.99785e-12 4.47909e-10 3 9.627116098967651e-01 9.627116098934348e-01 3.33022e-12 7.10467e-11 ----------------------------------------------------------------------------------------------------- 2 Mg 1 -9.384603118610573e-01 -9.384603115378837e-01 3.23174e-10 1.84615e-09 * 2 5.799024147770310e-02 5.799024148525264e-02 7.54954e-12 1.90383e-10 3 -7.213143986033579e-01 -7.213143984253025e-01 1.78055e-10 1.20382e-09 ----------------------------------------------------------------------------------------------------- 3 Mg 1 -9.227666745795383e-01 -9.227666746050159e-01 2.54776e-11 2.29302e-10 2 -6.683081292946647e-01 -6.683081293294745e-01 3.48098e-11 2.94175e-10 3 -2.557958925322459e+00 -2.557958925327676e+00 5.21716e-12 4.03308e-10 ----------------------------------------------------------------------------------------------------- 4 Al 1 -2.861670235792425e-01 -2.861670235720327e-01 7.20973e-12 7.55437e-09 * 2 -4.217577647945831e-01 -4.217577648215346e-01 2.69515e-11 3.74592e-10 3 -7.118410297190590e-01 -7.118410295765401e-01 1.42519e-10 1.35491e-09 ----------------------------------------------------------------------------------------------------- 5 Al 1 5.067916363845619e-01 5.067916363927720e-01 8.21010e-12 5.44979e-10 2 -7.458923779605650e-01 -7.458923778197809e-01 1.40784e-10 6.06256e-10 3 -5.367202941121592e-01 -5.367202941577516e-01 4.55924e-11 1.84266e-10 ----------------------------------------------------------------------------------------------------- 6 Al 1 -7.399523764455104e-01 -7.399523764455939e-01 8.34888e-14 4.68262e-10 2 6.947610746837881e-01 6.947610746813214e-01 2.46669e-12 9.16315e-11 3 3.074013143744778e-01 3.074013143655346e-01 8.94324e-12 2.08090e-10 ----------------------------------------------------------------------------------------------------- 7 Mg 1 1.631690899619627e-01 1.631690899236305e-01 3.83322e-11 4.23510e-10 2 -7.416930964411502e-01 -7.416930964406140e-01 5.36238e-13 1.63397e-10 3 1.163762494965281e-01 1.163762495925541e-01 9.60260e-11 9.42346e-10 ----------------------------------------------------------------------------------------------------- 8 Mg 1 -8.056875836636230e-01 -8.056875836271163e-01 3.65067e-11 6.12552e-10 2 8.128063127530132e-01 8.128063127752516e-01 2.22384e-11 1.11921e-10 3 -4.525240784547486e-02 -4.525240772603711e-02 1.19438e-10 7.47310e-11 ----------------------------------------------------------------------------------------------------- 9 Mg 1 -7.069460968773639e-01 -7.069460969402085e-01 6.28446e-11 2.44438e-10 2 -3.745715045382164e-01 -3.745715045352041e-01 3.01226e-12 2.61388e-10 3 -3.242585547669376e-02 -3.242585558294261e-02 1.06249e-10 4.53349e-10 ----------------------------------------------------------------------------------------------------- 10 Mg 1 1.618421114045858e-01 1.618421112750477e-01 1.29538e-10 2.56782e-10 2 9.987366866860772e-01 9.987366866902797e-01 4.20253e-12 2.77934e-10 3 -6.376843533595032e-01 -6.376843533200630e-01 3.94402e-11 1.46540e-10 ----------------------------------------------------------------------------------------------------- 11 Al 1 4.994524935501263e-01 4.994524934764258e-01 7.37005e-11 1.30122e-09 2 -9.942430073580517e-01 -9.942430073435002e-01 1.45515e-11 4.63876e-10 3 1.114373272858826e-01 1.114373273201673e-01 3.42847e-11 6.41956e-10 ----------------------------------------------------------------------------------------------------- 12 Al 1 -3.302267195372097e-01 -3.302267195474599e-01 1.02502e-11 8.80880e-11 2 1.129346861018596e+00 1.129346861056401e+00 3.78049e-11 1.55754e-10 3 -1.295439282615160e+00 -1.295439282538331e+00 7.68285e-11 2.86364e-10 ----------------------------------------------------------------------------------------------------- 13 Al 1 4.254855356003770e-01 4.254855355261118e-01 7.42651e-11 3.77949e-10 2 -3.111559230487916e-01 -3.111559230412796e-01 7.51199e-12 3.91000e-10 3 5.259608115599848e-01 5.259608115503372e-01 9.64751e-12 1.54177e-10 ----------------------------------------------------------------------------------------------------- 14 Al 1 -6.546742365209743e-01 -6.546742365660131e-01 4.50388e-11 1.89339e-10 2 -5.009258842305711e-01 -5.009258842338064e-01 3.23530e-12 4.63288e-10 3 6.765409992650253e-01 6.765409992393917e-01 2.56336e-11 1.40546e-10 ----------------------------------------------------------------------------------------------------- 15 Mg 1 3.195194330256098e-01 3.195194330305592e-01 4.94937e-12 1.03900e-10 2 -5.644194817619710e-01 -5.644194817372974e-01 2.46736e-11 5.34867e-10 3 -2.026488860813037e+00 -2.026488860811999e+00 1.03872e-12 4.97526e-10 ----------------------------------------------------------------------------------------------------- 16 Al 1 8.559739343013743e-01 8.559739342904150e-01 1.09592e-11 5.46783e-09 * 2 4.000181073285031e-01 4.000181073024000e-01 2.61031e-11 3.97982e-10 3 -3.393809492576367e-01 -3.393809491782935e-01 7.93431e-11 7.30870e-10 ----------------------------------------------------------------------------------------------------- 17 Mg 1 -7.820055481906782e-01 -7.820055481385672e-01 5.21111e-11 2.59306e-10 2 -3.260678503395157e-01 -3.260678503650279e-01 2.55122e-11 7.22023e-10 3 7.968729121393214e-01 7.968729121916301e-01 5.23087e-11 5.27990e-10 ----------------------------------------------------------------------------------------------------- 18 Al 1 1.199282631409422e+00 1.199282631299604e+00 1.09818e-10 6.55638e-10 2 1.299431360301840e+00 1.299431360184155e+00 1.17685e-10 1.14665e-09 3 1.174497485197862e+00 1.174497485102785e+00 9.50771e-11 5.10897e-10 ----------------------------------------------------------------------------------------------------- 19 Al 1 -2.263322917116591e-01 -2.263322917137842e-01 2.12508e-12 2.34572e-10 2 2.941751004741877e-01 2.941751005098691e-01 3.56814e-11 2.26796e-10 3 -8.905429561089205e-01 -8.905429560309150e-01 7.80055e-11 3.04811e-10 ----------------------------------------------------------------------------------------------------- 20 Mg 1 4.150084741550525e-01 4.150084741274495e-01 2.76030e-11 1.76649e-10 2 -2.644824770808362e-01 -2.644824770502344e-01 3.06019e-11 4.89058e-10 3 -4.923384633636523e-01 -4.923384634921801e-01 1.28528e-10 2.80340e-10 ----------------------------------------------------------------------------------------------------- 21 Al 1 1.475247324088910e+00 1.475247324088002e+00 9.07940e-13 5.45253e-11 2 2.708931041701587e-01 2.708931041583437e-01 1.18150e-11 2.59953e-10 3 1.993003059445083e+00 1.993003059440625e+00 4.45799e-12 2.62090e-10 ----------------------------------------------------------------------------------------------------- 22 Mg 1 7.784494744671868e-01 7.784494744028609e-01 6.43259e-11 7.62661e-11 2 -5.493929224697652e-01 -5.493929224456684e-01 2.40968e-11 3.07737e-10 3 1.780745592116413e+00 1.780745592061570e+00 5.48435e-11 2.95493e-09 * ----------------------------------------------------------------------------------------------------- 23 Al 1 -9.976489729475314e-01 -9.976489729346375e-01 1.28939e-11 1.21282e-10 2 5.910382201535167e-01 5.910382201378022e-01 1.57145e-11 6.94588e-11 3 -6.249122487643742e-01 -6.249122488084753e-01 4.41011e-11 3.26174e-09 * ----------------------------------------------------------------------------------------------------- 24 Al 1 1.726985528809445e-01 1.726985529438306e-01 6.28861e-11 1.87266e-10 2 1.881954080201040e-01 1.881954080255751e-01 5.47110e-12 1.10630e-10 3 -6.839482211949200e-01 -6.839482211423410e-01 5.25791e-11 4.42146e-10 ----------------------------------------------------------------------------------------------------- 25 Mg 1 -9.689836544858667e-01 -9.689836545235092e-01 3.76426e-11 2.61827e-10 2 -1.497314943673945e+00 -1.497314943688175e+00 1.42302e-11 1.05643e-10 3 1.239672525364699e+00 1.239672525400847e+00 3.61489e-11 1.15450e-09 ----------------------------------------------------------------------------------------------------- 26 Mg 1 -7.198466438050489e-01 -7.198466437103763e-01 9.46726e-11 1.27879e-10 2 1.045855302567076e+00 1.045855302635448e+00 6.83718e-11 4.40517e-10 3 -3.446646915785911e-01 -3.446646916533835e-01 7.47923e-11 8.47681e-11 ----------------------------------------------------------------------------------------------------- 27 Al 1 5.540873000950695e-01 5.540873000926374e-01 2.43205e-12 3.10333e-10 2 3.186991698530173e-01 3.186991698346680e-01 1.83493e-11 4.12436e-10 3 -9.000886881343270e-02 -9.000886878979364e-02 2.36391e-11 9.49457e-11 ----------------------------------------------------------------------------------------------------- 28 Al 1 5.399404326035789e-01 5.399404326468353e-01 4.32564e-11 4.97103e-10 2 -4.010358474403065e-01 -4.010358474461244e-01 5.81790e-12 5.86098e-11 3 -1.254216943712615e-01 -1.254216943932836e-01 2.20221e-11 1.86314e-10 ----------------------------------------------------------------------------------------------------- 29 Mg 1 -4.606853927255503e-01 -4.606853928713606e-01 1.45810e-10 4.66023e-10 2 -1.742723912682841e+00 -1.742723912546405e+00 1.36436e-10 6.48062e-09 * 3 6.503913317517724e-01 6.503913316300488e-01 1.21724e-10 1.55983e-10 ----------------------------------------------------------------------------------------------------- 30 Mg 1 6.304914496181315e-01 6.304914496795978e-01 6.14663e-11 2.35384e-10 2 1.480476757303379e+00 1.480476757309591e+00 6.21192e-12 1.35965e-10 3 3.924944287755137e-01 3.924944287789541e-01 3.44041e-12 1.36494e-10 ----------------------------------------------------------------------------------------------------- 31 Mg 1 -2.622371891489443e-01 -2.622371891484129e-01 5.31408e-13 3.36229e-10 2 -4.438139689124609e-01 -4.438139689040920e-01 8.36897e-12 6.43472e-10 3 -5.783399120446844e-02 -5.783399124060709e-02 3.61386e-11 1.03462e-09 ----------------------------------------------------------------------------------------------------- 32 Mg 1 2.825115729235126e-01 2.825115729250642e-01 1.55165e-12 1.99801e-10 2 2.907717969085548e-01 2.907717969045109e-01 4.04388e-12 2.17665e-10 3 1.486071845854833e+00 1.486071845894248e+00 3.94158e-11 8.72920e-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 dicontinuities. Maximum error obtained for particle = 9, direction = 3: |F_model - F_numer| error = ----------------------- = 3.27667e-09 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 6.33660e-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 6.33660e-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.