!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_SongMendelev_2021_AlSm__MO_722733117926_000 Supported species : Al Sm 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 = 4.044527149200438 | (Configuration in file "config-Al.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Al 1 5.075084318850544e-02 5.075084317793728e-02 1.05682e-11 2.04567e-10 2 -9.789750629401997e-02 -9.789750631070454e-02 1.66846e-11 3.33715e-10 3 -3.097589612006971e-01 -3.097589611940961e-01 6.60105e-12 6.53552e-11 ----------------------------------------------------------------------------------------------------- 2 Al 1 -3.817619967516752e-01 -3.817619966980794e-01 5.35958e-11 8.59172e-11 2 7.066254213006503e-01 7.066254212810671e-01 1.95832e-11 2.07131e-09 * 3 3.475586685856991e-01 3.475586686536089e-01 6.79098e-11 8.93148e-11 ----------------------------------------------------------------------------------------------------- 3 Al 1 3.972364296541751e-01 3.972364295887431e-01 6.54320e-11 3.56069e-10 2 3.771614772447290e-01 3.771614772365193e-01 8.20971e-12 3.12355e-10 3 5.298315723115898e-01 5.298315723124500e-01 8.60201e-13 3.65103e-10 ----------------------------------------------------------------------------------------------------- 4 Al 1 3.631055634716045e-01 3.631055635414582e-01 6.98537e-11 8.35951e-10 2 1.661873641229550e-01 1.661873641414913e-01 1.85363e-11 4.06700e-10 3 6.362099486135978e-01 6.362099485975728e-01 1.60250e-11 1.87954e-09 * ----------------------------------------------------------------------------------------------------- 5 Al 1 3.429858202957677e-01 3.429858203415185e-01 4.57508e-11 2.93423e-10 2 -6.089401553632490e-02 -6.089401552436217e-02 1.19627e-11 4.20076e-11 3 2.317670953823498e-01 2.317670954079209e-01 2.55711e-11 6.85895e-10 ----------------------------------------------------------------------------------------------------- 6 Al 1 -3.817890203804647e-01 -3.817890204202850e-01 3.98203e-11 1.85397e-09 * 2 3.542122279131008e-01 3.542122280627432e-01 1.49642e-10 2.51134e-10 3 3.406285494558787e-01 3.406285495540183e-01 9.81396e-11 2.43081e-10 ----------------------------------------------------------------------------------------------------- 7 Al 1 3.998046379365335e-01 3.998046379262357e-01 1.02978e-11 9.72906e-11 2 -1.524436491218889e+00 -1.524436491213150e+00 5.73896e-12 4.12840e-10 3 -1.644451904561552e+00 -1.644451904719357e+00 1.57805e-10 1.26215e-09 ----------------------------------------------------------------------------------------------------- 8 Al 1 -1.427390957744055e+00 -1.427390957739667e+00 4.38827e-12 2.94855e-10 2 -6.984688126017013e-01 -6.984688126230550e-01 2.13537e-11 8.25531e-10 3 -3.407386785689264e-01 -3.407386785902136e-01 2.12872e-11 3.06613e-10 ----------------------------------------------------------------------------------------------------- 9 Al 1 -6.378011999623304e-02 -6.378012006624692e-02 7.00139e-11 8.99010e-10 2 -1.162218068116454e+00 -1.162218068063242e+00 5.32119e-11 2.04522e-10 3 -1.444829225073364e+00 -1.444829225107682e+00 3.43179e-11 3.21573e-10 ----------------------------------------------------------------------------------------------------- 10 Al 1 -5.597272883678469e-01 -5.597272883739963e-01 6.14941e-12 5.33213e-11 2 2.018274551096003e-01 2.018274551754219e-01 6.58217e-11 2.77526e-10 3 -5.697844475898552e-01 -5.697844476200982e-01 3.02429e-11 2.06945e-10 ----------------------------------------------------------------------------------------------------- 11 Al 1 1.161810609322727e+00 1.161810609259105e+00 6.36218e-11 5.19413e-10 2 -8.346892156356203e-01 -8.346892157275111e-01 9.18908e-11 5.57472e-10 3 2.828661145564421e-01 2.828661148051592e-01 2.48717e-10 6.50633e-10 ----------------------------------------------------------------------------------------------------- 12 Al 1 -1.339969825789873e-02 -1.339969816788475e-02 9.00140e-11 3.31362e-10 2 1.328946768030985e+00 1.328946768103496e+00 7.25109e-11 4.73133e-10 3 9.733892973509569e-01 9.733892973390457e-01 1.19112e-11 4.19739e-10 ----------------------------------------------------------------------------------------------------- 13 Al 1 -1.081917640529509e+00 -1.081917640540494e+00 1.09857e-11 5.39179e-10 2 -1.189928995294849e+00 -1.189928995303849e+00 8.99969e-12 9.57139e-10 3 -1.737742743688989e+00 -1.737742743717689e+00 2.86997e-11 4.02411e-10 ----------------------------------------------------------------------------------------------------- 14 Al 1 1.038315501440188e-01 1.038315501551897e-01 1.11709e-11 2.67039e-09 * 2 4.556395533985813e-01 4.556395533791607e-01 1.94205e-11 1.32448e-09 3 -1.105424578506725e-01 -1.105424578312592e-01 1.94133e-11 1.58745e-10 ----------------------------------------------------------------------------------------------------- 15 Al 1 1.781715508670015e+00 1.781715508541360e+00 1.28655e-10 1.72749e-09 * 2 -7.544610239711755e-01 -7.544610241103685e-01 1.39193e-10 2.03359e-10 3 7.085602187359559e-01 7.085602187506765e-01 1.47207e-11 4.25267e-10 ----------------------------------------------------------------------------------------------------- 16 Al 1 4.618651139179445e-01 4.618651138811656e-01 3.67789e-11 3.34367e-10 2 1.151273425266185e+00 1.151273425257165e+00 9.02078e-12 2.19283e-10 3 7.275436431320454e-01 7.275436431463689e-01 1.43234e-11 1.47260e-10 ----------------------------------------------------------------------------------------------------- 17 Al 1 -4.313384259059446e-01 -4.313384259413186e-01 3.53740e-11 1.70168e-10 2 1.052925978108135e-01 1.052925977613581e-01 4.94554e-11 5.06857e-10 3 -6.330175341018593e-01 -6.330175340985617e-01 3.29770e-12 5.54603e-10 ----------------------------------------------------------------------------------------------------- 18 Al 1 1.975702889308406e-02 1.975702890129930e-02 8.21524e-12 9.20533e-11 2 1.059996536301818e+00 1.059996536457573e+00 1.55755e-10 1.79082e-10 3 -1.511632632292140e+00 -1.511632632265044e+00 2.70961e-11 3.24892e-10 ----------------------------------------------------------------------------------------------------- 19 Al 1 5.025067165314702e-01 5.025067164740408e-01 5.74294e-11 5.21512e-11 2 -6.139638760786605e-01 -6.139638760811902e-01 2.52964e-12 4.65787e-10 3 6.345125382586086e-01 6.345125382629914e-01 4.38272e-12 4.92057e-10 ----------------------------------------------------------------------------------------------------- 20 Al 1 1.500995553895237e-01 1.500995553983966e-01 8.87290e-12 3.49689e-10 2 4.510326565135012e-01 4.510326564535532e-01 5.99480e-11 3.35000e-10 3 -1.811565392841154e-01 -1.811565393461771e-01 6.20618e-11 1.84717e-10 ----------------------------------------------------------------------------------------------------- 21 Al 1 -1.094148220086651e+00 -1.094148220082013e+00 4.63785e-12 2.18102e-10 2 -1.301316961877954e-01 -1.301316961723952e-01 1.54002e-11 2.98979e-10 3 3.042812705830556e-01 3.042812705847376e-01 1.68204e-12 3.23171e-10 ----------------------------------------------------------------------------------------------------- 22 Al 1 4.718160411228899e-01 4.718160411023055e-01 2.05844e-11 3.96210e-10 2 1.824748503501239e+00 1.824748503529163e+00 2.79237e-11 3.09098e-10 3 1.257135263082978e+00 1.257135263080637e+00 2.34079e-12 9.34566e-10 ----------------------------------------------------------------------------------------------------- 23 Al 1 -2.365267439099182e-01 -2.365267439016204e-01 8.29775e-12 1.64815e-09 * 2 2.198046762879082e-01 2.198046763066859e-01 1.87778e-11 3.10768e-10 3 6.406710302089802e-02 6.406710298071853e-02 4.01795e-11 2.71026e-10 ----------------------------------------------------------------------------------------------------- 24 Al 1 7.341481870496445e-01 7.341481872672223e-01 2.17578e-10 1.05892e-10 2 3.293456441556964e-01 3.293456441383444e-01 1.73521e-11 7.69312e-11 3 1.326526980175920e-01 1.326526980112230e-01 6.36907e-12 2.87838e-10 ----------------------------------------------------------------------------------------------------- 25 Al 1 -7.172316812922417e-01 -7.172316811805838e-01 1.11658e-10 5.13267e-10 2 -7.106714461550896e-01 -7.106714461722501e-01 1.71605e-11 9.91779e-11 3 7.260036720009719e-01 7.260036719991269e-01 1.84508e-12 6.44992e-10 ----------------------------------------------------------------------------------------------------- 26 Al 1 -6.716388331255470e-01 -6.716388331072063e-01 1.83407e-11 1.33273e-10 2 7.240149809174400e-01 7.240149808592619e-01 5.81781e-11 3.59911e-10 3 -6.171633422072619e-01 -6.171633422332766e-01 2.60147e-11 1.30065e-10 ----------------------------------------------------------------------------------------------------- 27 Al 1 6.680689124881938e-01 6.680689124503484e-01 3.78454e-11 3.59014e-10 2 -1.936208813238372e+00 -1.936208813185967e+00 5.24054e-11 3.50473e-11 3 1.859737384942684e-01 1.859737384465624e-01 4.77060e-11 3.14973e-10 ----------------------------------------------------------------------------------------------------- 28 Al 1 -7.646814923903139e-01 -7.646814923875083e-01 2.80564e-12 1.37638e-10 2 7.455759036651194e-01 7.455759036829882e-01 1.78688e-11 4.11393e-10 3 -2.286207909015461e-01 -2.286207908938864e-01 7.65968e-12 1.25319e-10 ----------------------------------------------------------------------------------------------------- 29 Al 1 -6.304091169089052e-01 -6.304091168761567e-01 3.27485e-11 2.37029e-10 2 -7.271375919997063e-01 -7.271375920768579e-01 7.71516e-11 6.08344e-10 3 4.892391149962749e-01 4.892391149773182e-01 1.89567e-11 2.01941e-10 ----------------------------------------------------------------------------------------------------- 30 Al 1 -1.673470307441523e-01 -1.673470307006024e-01 4.35499e-11 2.28063e-10 2 3.820294366849797e-01 3.820294366812368e-01 3.74295e-12 9.63569e-11 3 2.799580581813313e-01 2.799580581336726e-01 4.76587e-11 6.91532e-10 ----------------------------------------------------------------------------------------------------- 31 Al 1 4.809329789920423e-01 4.809329789896887e-01 2.35367e-12 6.92032e-10 2 -6.612980163732316e-01 -6.612980163272858e-01 4.59458e-11 3.55227e-11 3 2.359210593931435e-01 2.359210593851387e-01 8.00485e-12 2.39515e-10 ----------------------------------------------------------------------------------------------------- 32 Al 1 5.326527693232161e-01 5.326527693645208e-01 4.13046e-11 3.05998e-10 2 5.186909404765867e-01 5.186909404817398e-01 5.15310e-12 1.95551e-10 3 2.413396331673420e-01 2.413396332396613e-01 7.23192e-11 3.99441e-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 = 12, direction = 1: |F_model - F_numer| error = ----------------------- = 6.71761e-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 = Sm | a0 = 5.338265419006348 | (Configuration in file "config-Sm.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Sm 1 -4.482725440027739e-01 -4.482725440430254e-01 4.02515e-11 3.49434e-10 2 -4.705780950332646e-01 -4.705780949635562e-01 6.97085e-11 2.87316e-10 3 -3.757530878004482e-01 -3.757530878250175e-01 2.45692e-11 5.22073e-11 ----------------------------------------------------------------------------------------------------- 2 Sm 1 7.626911785231457e-01 7.626911784783914e-01 4.47543e-11 3.06938e-10 2 7.229003838643498e-01 7.229003838900955e-01 2.57456e-11 2.52674e-10 3 -8.716108808187351e-01 -8.716108808346800e-01 1.59449e-11 1.09756e-10 ----------------------------------------------------------------------------------------------------- 3 Sm 1 4.493221007831037e-01 4.493221006984739e-01 8.46297e-11 6.64664e-11 2 -5.164649755032753e-01 -5.164649754837098e-01 1.95655e-11 1.64044e-10 3 3.315789914223162e-01 3.315789913984242e-01 2.38920e-11 4.79622e-12 ----------------------------------------------------------------------------------------------------- 4 Sm 1 -8.453504970655163e-01 -8.453504970298910e-01 3.56254e-11 1.75098e-10 2 -4.116040097122890e-01 -4.116040096707554e-01 4.15336e-11 8.88293e-11 3 5.462563455509988e-01 5.462563455082763e-01 4.27225e-11 1.04527e-09 * ----------------------------------------------------------------------------------------------------- 5 Sm 1 -5.433364854249807e-01 -5.433364854402877e-01 1.53070e-11 2.89380e-11 2 -1.065399874654972e-01 -1.065399875376406e-01 7.21434e-11 5.48348e-10 3 1.373100166282457e-01 1.373100166723038e-01 4.40581e-11 6.20479e-11 ----------------------------------------------------------------------------------------------------- 6 Sm 1 1.886197900112485e-01 1.886197900205956e-01 9.34713e-12 1.55168e-11 2 3.499188249266483e-01 3.499188249978760e-01 7.12277e-11 1.89001e-10 3 -4.474598935914810e-01 -4.474598935228603e-01 6.86207e-11 3.19959e-10 ----------------------------------------------------------------------------------------------------- 7 Sm 1 4.569929284350108e-01 4.569929284714320e-01 3.64212e-11 5.31551e-11 2 -3.079908898271858e-01 -3.079908898176331e-01 9.55275e-12 2.13312e-10 3 1.138409724201953e-01 1.138409723651764e-01 5.50189e-11 1.55525e-10 ----------------------------------------------------------------------------------------------------- 8 Sm 1 -5.582505487708810e-01 -5.582505487078975e-01 6.29835e-11 1.18986e-09 * 2 6.963900215041345e-01 6.963900214590263e-01 4.51083e-11 1.78104e-10 3 -7.868661115652823e-01 -7.868661115900291e-01 2.47468e-11 6.97404e-10 ----------------------------------------------------------------------------------------------------- 9 Sm 1 -1.503722042270397e-01 -1.503722042186381e-01 8.40158e-12 9.43565e-11 2 -3.991844046217919e-01 -3.991844046141318e-01 7.66004e-12 1.97698e-10 3 -9.335759915094085e-03 -9.335759903951192e-03 1.11429e-11 1.13683e-10 ----------------------------------------------------------------------------------------------------- 10 Sm 1 4.853102209898310e-01 4.853102209431644e-01 4.66666e-11 1.04779e-10 2 2.942723688091908e-01 2.942723688163587e-01 7.16793e-12 3.26285e-10 3 -2.520269489893991e-01 -2.520269489894161e-01 1.69309e-14 8.92506e-11 ----------------------------------------------------------------------------------------------------- 11 Sm 1 1.164732287070809e+00 1.164732287087305e+00 1.64957e-11 3.50822e-10 2 7.567773521701170e-01 7.567773520066385e-01 1.63478e-10 5.24423e-10 3 2.068087967994464e-01 2.068087967889602e-01 1.04862e-11 1.55918e-10 ----------------------------------------------------------------------------------------------------- 12 Sm 1 1.224635071803971e-01 1.224635071642147e-01 1.61824e-11 4.05764e-11 2 9.353945759657799e-02 9.353945757980171e-02 1.67763e-11 5.84005e-11 3 5.449530459563747e-01 5.449530459889341e-01 3.25594e-11 2.03073e-09 * ----------------------------------------------------------------------------------------------------- 13 Sm 1 -3.262200790353352e-01 -3.262200790964981e-01 6.11629e-11 3.61612e-10 2 -5.552911689066423e-01 -5.552911689277130e-01 2.10707e-11 1.58166e-10 3 -6.475195465566942e-01 -6.475195465567647e-01 7.04992e-14 1.73072e-10 ----------------------------------------------------------------------------------------------------- 14 Sm 1 1.217678061279122e-02 1.217678059170000e-02 2.10912e-11 3.17332e-10 2 -1.202525571492225e-01 -1.202525571600639e-01 1.08414e-11 1.40250e-10 3 1.580535199987019e-01 1.580535199976190e-01 1.08288e-12 7.26060e-11 ----------------------------------------------------------------------------------------------------- 15 Sm 1 1.114649575635033e+00 1.114649575629993e+00 5.03930e-12 2.23743e-09 * 2 9.736051812977539e-02 9.736051811737335e-02 1.24020e-11 9.73606e-10 3 2.665433378502358e-01 2.665433378664254e-01 1.61896e-11 3.18791e-09 * ----------------------------------------------------------------------------------------------------- 16 Sm 1 -9.352585355506241e-01 -9.352585356080315e-01 5.74074e-11 1.95023e-10 2 6.119816564557167e-01 6.119816564248105e-01 3.09062e-11 1.47757e-10 3 4.439988644209181e-01 4.439988644154191e-01 5.49899e-12 3.30443e-10 ----------------------------------------------------------------------------------------------------- 17 Sm 1 -2.080222810547669e-01 -2.080222811222344e-01 6.74675e-11 6.41756e-11 2 -2.725628706156153e-01 -2.725628706344526e-01 1.88372e-11 4.23772e-10 3 -2.671683950275770e-01 -2.671683950445816e-01 1.70046e-11 1.71584e-11 ----------------------------------------------------------------------------------------------------- 18 Sm 1 4.002284107322503e-01 4.002284107364008e-01 4.15046e-12 2.78085e-10 2 -2.319026035581350e-01 -2.319026035475040e-01 1.06310e-11 1.81738e-10 3 -6.356266090175118e-01 -6.356266090322501e-01 1.47383e-11 4.46704e-11 ----------------------------------------------------------------------------------------------------- 19 Sm 1 5.725078646513554e-02 5.725078647486760e-02 9.73206e-12 2.61962e-11 2 -1.604144013856239e-01 -1.604144013631325e-01 2.24914e-11 2.28882e-10 3 -2.133683762472826e-02 -2.133683761115304e-02 1.35752e-11 2.08233e-10 ----------------------------------------------------------------------------------------------------- 20 Sm 1 -4.430306551443975e-01 -4.430306551534504e-01 9.05287e-12 1.84910e-10 2 3.120007056369998e-01 3.120007057104028e-01 7.34030e-11 1.47321e-10 3 5.961805321935968e-01 5.961805321990504e-01 5.45364e-12 1.75308e-10 ----------------------------------------------------------------------------------------------------- 21 Sm 1 -6.863190476217373e-01 -6.863190476533022e-01 3.15649e-11 9.95776e-11 2 -1.528814657883449e+00 -1.528814657924267e+00 4.08180e-11 1.36428e-10 3 3.791872918727060e-01 3.791872918461899e-01 2.65161e-11 1.19381e-10 ----------------------------------------------------------------------------------------------------- 22 Sm 1 1.595331852884305e+00 1.595331852863946e+00 2.03597e-11 1.75513e-10 2 -4.131442233019391e-01 -4.131442234518405e-01 1.49901e-10 3.58666e-07 * 3 -6.654613759995747e-01 -6.654613760367644e-01 3.71897e-11 2.37960e-07 * ----------------------------------------------------------------------------------------------------- 23 Sm 1 -2.196208001155941e-01 -2.196208001019782e-01 1.36159e-11 1.20648e-10 2 1.651102509794348e-01 1.651102509771466e-01 2.28814e-12 1.97957e-11 3 -1.594547822451812e-01 -1.594547822557174e-01 1.05362e-11 5.64620e-10 ----------------------------------------------------------------------------------------------------- 24 Sm 1 -5.176727320050687e-01 -5.176727319894735e-01 1.55952e-11 1.85257e-10 2 4.989896529585864e-01 4.989896529715095e-01 1.29231e-11 1.92556e-10 3 1.153394691394406e+00 1.153394691465710e+00 7.13032e-11 2.24921e-10 ----------------------------------------------------------------------------------------------------- 25 Sm 1 -4.107556725665864e-01 -4.107556725515609e-01 1.50255e-11 5.91068e-10 2 3.636588420239222e-01 3.636588418556175e-01 1.68305e-10 3.93305e-11 3 6.598853410412248e-01 6.598853410943891e-01 5.31644e-11 2.32883e-10 ----------------------------------------------------------------------------------------------------- 26 Sm 1 2.546948866979504e-02 2.546948877129246e-02 1.01497e-10 2.40824e-10 2 -2.133099085224682e-01 -2.133099085345174e-01 1.20493e-11 3.32618e-10 3 -1.511840084250652e+00 -1.511840084195583e+00 5.50682e-11 2.79446e-10 ----------------------------------------------------------------------------------------------------- 27 Sm 1 -7.485178235791001e-02 -7.485178242490172e-02 6.69917e-11 4.50065e-11 2 -3.699256845018273e-01 -3.699256845202079e-01 1.83805e-11 3.43620e-10 3 2.346460088247175e-01 2.346460088015059e-01 2.32116e-11 2.57730e-10 ----------------------------------------------------------------------------------------------------- 28 Sm 1 -3.160095732218826e-01 -3.160095733499043e-01 1.28022e-10 1.84607e-10 2 -9.065577989534644e-02 -9.065577988916247e-02 6.18397e-12 1.81978e-11 3 2.155684694431793e-01 2.155684694499236e-01 6.74422e-12 1.06514e-10 ----------------------------------------------------------------------------------------------------- 29 Sm 1 -8.111367149049928e-01 -8.111367147914806e-01 1.13512e-10 7.40786e-10 2 7.451976001429470e-01 7.451976001605535e-01 1.76065e-11 1.92871e-10 3 -1.852002675495510e-01 -1.852002674513254e-01 9.82256e-11 1.19006e-10 ----------------------------------------------------------------------------------------------------- 30 Sm 1 -2.170271031697736e-01 -2.170271031362030e-01 3.35706e-11 1.25292e-10 2 -2.808631316324142e-01 -2.808631316329220e-01 5.07872e-13 1.34370e-10 3 1.031700349341972e-01 1.031700350685628e-01 1.34366e-10 1.82390e-10 ----------------------------------------------------------------------------------------------------- 31 Sm 1 1.467020076847094e-01 1.467020076755669e-01 9.14252e-12 6.23660e-10 2 5.926309320831659e-01 5.926309322338870e-01 1.50721e-10 4.16927e-07 * 3 5.277512372216965e-01 5.277512372479208e-01 2.62244e-11 2.76167e-07 * ----------------------------------------------------------------------------------------------------- 32 Sm 1 7.295663405622960e-01 7.295663407154395e-01 1.53143e-10 1.49148e-09 * 2 1.487707822344204e-01 1.487707822755909e-01 4.11705e-11 2.09823e-10 3 2.175330829787519e-01 2.175330829728478e-01 5.90417e-12 1.08561e-11 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 26, direction = 1: |F_model - F_numer| error = ----------------------- = 3.98506e-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 Sm | a0 = 4.689535073419391 | (Configuration in file "config-AlSm.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Sm 1 -6.433587037099773e-01 -6.433587037080954e-01 1.88183e-12 2.09993e-10 2 -9.067878751704123e-01 -9.067878751388155e-01 3.15967e-11 3.97719e-10 3 -7.005596717516098e-01 -7.005596717595080e-01 7.89813e-12 2.70706e-10 ----------------------------------------------------------------------------------------------------- 2 Sm 1 8.103254709632314e-03 8.103255081421701e-03 3.71789e-10 4.69982e-09 * 2 -1.497494492194032e+00 -1.497494492274033e+00 8.00011e-11 1.21259e-10 3 -2.991747939433697e+00 -2.991747939366049e+00 6.76481e-11 1.42649e-09 * ----------------------------------------------------------------------------------------------------- 3 Al 1 7.721077108043778e-01 7.721077108156013e-01 1.12235e-11 1.17982e-09 * 2 -1.025356900380109e-01 -1.025356900008565e-01 3.71544e-11 1.52957e-10 3 6.595619287641151e-01 6.595619287211832e-01 4.29319e-11 2.37210e-10 ----------------------------------------------------------------------------------------------------- 4 Sm 1 -1.510042855438860e+00 -1.510042855419259e+00 1.96008e-11 7.60435e-10 2 1.697060321049432e-02 1.697060324322834e-02 3.27340e-11 2.96404e-10 3 1.646283005807874e+00 1.646283005696067e+00 1.11807e-10 8.60596e-09 * ----------------------------------------------------------------------------------------------------- 5 Al 1 1.743107243554771e-01 1.743107243707881e-01 1.53111e-11 8.90728e-10 * 2 3.324324357187740e-01 3.324324357312233e-01 1.24494e-11 2.64755e-11 3 4.514719606806101e-01 4.514719608490836e-01 1.68474e-10 1.23525e-10 ----------------------------------------------------------------------------------------------------- 6 Al 1 1.189718505784297e+00 1.189718505788402e+00 4.10494e-12 1.95525e-10 2 -1.387495882866501e+00 -1.387495882815888e+00 5.06135e-11 4.24794e-11 3 4.951293458928617e-01 4.951293459785693e-01 8.57077e-11 7.39066e-10 ----------------------------------------------------------------------------------------------------- 7 Al 1 -3.661290930627576e-02 -3.661290932033968e-02 1.40639e-11 2.18754e-10 2 6.468812878375637e-01 6.468812876282070e-01 2.09357e-10 5.61341e-10 3 -4.170815421375208e-01 -4.170815421754518e-01 3.79310e-11 3.27496e-09 * ----------------------------------------------------------------------------------------------------- 8 Sm 1 1.313451501464573e+00 1.313451501431352e+00 3.32216e-11 1.94492e-10 2 -2.262175363254303e+00 -2.262175363252644e+00 1.65912e-12 6.34075e-11 3 6.241685085225478e-01 6.241685085261095e-01 3.56171e-12 1.75590e-10 ----------------------------------------------------------------------------------------------------- 9 Al 1 -4.127702490116321e-01 -4.127702490063574e-01 5.27473e-12 1.98205e-10 2 4.281659496575504e-01 4.281659496853557e-01 2.78053e-11 1.00111e-10 3 2.143831780612670e-01 2.143831780963147e-01 3.50477e-11 3.83750e-10 ----------------------------------------------------------------------------------------------------- 10 Sm 1 4.921870493981630e-01 4.921870494381201e-01 3.99571e-11 6.97981e-11 2 1.283515926626582e-01 1.283515927349014e-01 7.22432e-11 1.93424e-09 * 3 -4.434890310416326e-01 -4.434890309597187e-01 8.19139e-11 5.25598e-11 ----------------------------------------------------------------------------------------------------- 11 Sm 1 -5.102796902871365e-01 -5.102796902779598e-01 9.17666e-12 3.17930e-11 2 2.863946579005371e+00 2.863946579015145e+00 9.77352e-12 1.37009e-10 3 2.321728082527318e+00 2.321728082499226e+00 2.80922e-11 2.31483e-10 ----------------------------------------------------------------------------------------------------- 12 Sm 1 -2.172005567925111e-01 -2.172005567839753e-01 8.53584e-12 1.03516e-10 2 -4.903992987610248e-01 -4.903992987656274e-01 4.60254e-12 1.72309e-10 3 8.706572886511350e-01 8.706572885415739e-01 1.09561e-10 3.75655e-11 ----------------------------------------------------------------------------------------------------- 13 Sm 1 -9.515260294727886e-01 -9.515260293212926e-01 1.51496e-10 1.66921e-10 2 1.533404814028034e+00 1.533404814000448e+00 2.75857e-11 2.69000e-10 3 -1.605193446893415e+00 -1.605193446948356e+00 5.49403e-11 2.92712e-10 ----------------------------------------------------------------------------------------------------- 14 Sm 1 -8.775257188550852e-02 -8.775257202468194e-02 1.39173e-10 3.41601e-10 2 1.708654757575888e-01 1.708654757432005e-01 1.43882e-11 2.68300e-10 3 7.289853233628458e-01 7.289853233178076e-01 4.50382e-11 2.16187e-10 ----------------------------------------------------------------------------------------------------- 15 Al 1 5.329517249720336e-01 5.329517250601521e-01 8.81185e-11 9.88262e-11 2 7.849297755524678e-01 7.849297755481023e-01 4.36551e-12 1.51309e-10 3 6.248099962248133e-01 6.248099961924073e-01 3.24060e-11 2.57121e-10 ----------------------------------------------------------------------------------------------------- 16 Al 1 4.724343847540856e-01 4.724343847512008e-01 2.88480e-12 8.24483e-11 2 -3.655142168947638e-01 -3.655142168937314e-01 1.03234e-12 1.14093e-11 3 3.772810421609735e-01 3.772810421855729e-01 2.45994e-11 1.26681e-10 ----------------------------------------------------------------------------------------------------- 17 Al 1 5.229033590207491e-01 5.229033589565307e-01 6.42184e-11 1.28225e-10 2 7.475689215211551e-01 7.475689214030942e-01 1.18061e-10 1.89316e-10 3 -6.408994257266779e-02 -6.408994253605091e-02 3.66169e-11 2.46776e-09 * ----------------------------------------------------------------------------------------------------- 18 Al 1 -6.656158249329490e-02 -6.656158245862374e-02 3.46712e-11 2.41561e-09 * 2 -3.930440940498108e-01 -3.930440940517782e-01 1.96737e-12 2.54409e-10 3 3.862076511420593e-01 3.862076510635205e-01 7.85388e-11 1.55141e-10 ----------------------------------------------------------------------------------------------------- 19 Sm 1 -4.242932723295101e-01 -4.242932723336867e-01 4.17660e-12 7.04208e-11 2 7.867450945678299e-01 7.867450945331137e-01 3.47162e-11 9.51839e-11 3 -1.756260475922898e-01 -1.756260475995248e-01 7.23507e-12 1.01119e-10 ----------------------------------------------------------------------------------------------------- 20 Al 1 7.146003488461140e-01 7.146003488407717e-01 5.34228e-12 1.29367e-10 2 1.581233799936374e-01 1.581233800134635e-01 1.98261e-11 1.98825e-09 * 3 -7.569135048712670e-01 -7.569135048566263e-01 1.46406e-11 1.13612e-10 ----------------------------------------------------------------------------------------------------- 21 Sm 1 -6.556264364443847e-01 -6.556264364769893e-01 3.26046e-11 1.98868e-10 2 -4.945208944578498e-01 -4.945208944567931e-01 1.05671e-12 1.73480e-10 3 4.108540159339046e-01 4.108540158811551e-01 5.27495e-11 2.66474e-10 ----------------------------------------------------------------------------------------------------- 22 Al 1 -3.445659322840125e-01 -3.445659322740900e-01 9.92245e-12 2.89872e-10 2 2.632097577120063e-01 2.632097578292635e-01 1.17257e-10 2.03544e-09 * 3 7.630363283270325e-03 7.630363459463305e-03 1.76193e-10 4.58365e-10 ----------------------------------------------------------------------------------------------------- 23 Al 1 -1.237181777654091e-01 -1.237181777542667e-01 1.11424e-11 1.20610e-10 2 4.706071767767339e-01 4.706071767681483e-01 8.58563e-12 7.34665e-11 3 -1.714981346441556e-01 -1.714981346413369e-01 2.81875e-12 1.44248e-10 ----------------------------------------------------------------------------------------------------- 24 Al 1 2.281091062309825e-01 2.281091062474136e-01 1.64311e-11 5.59284e-11 2 1.296781692832594e-02 1.296781697093074e-02 4.26048e-11 3.17171e-11 3 -5.575160915057218e-01 -5.575160916213697e-01 1.15648e-10 2.35662e-09 * ----------------------------------------------------------------------------------------------------- 25 Al 1 -5.801694868191916e-02 -5.801694865286561e-02 2.90536e-11 6.86893e-11 2 -1.441798041431017e-01 -1.441798041465442e-01 3.44250e-12 1.10787e-10 3 -4.656294212222824e-01 -4.656294211360633e-01 8.62191e-11 1.49214e-10 ----------------------------------------------------------------------------------------------------- 26 Al 1 4.596937778225604e-01 4.596937778191165e-01 3.44397e-12 1.53892e-10 2 -3.072392576933408e-01 -3.072392576796162e-01 1.37246e-11 3.83020e-10 3 -7.531561206494626e-01 -7.531561205604167e-01 8.90459e-11 6.10948e-11 ----------------------------------------------------------------------------------------------------- 27 Sm 1 -8.376855062316944e-01 -8.376855061849912e-01 4.67032e-11 1.34855e-10 2 -3.062550290769600e+00 -3.062550290731598e+00 3.80025e-11 5.82725e-11 3 2.143242642959843e-01 2.143242642750216e-01 2.09627e-11 3.43639e-11 ----------------------------------------------------------------------------------------------------- 28 Sm 1 -9.793533188921267e-01 -9.793533188943722e-01 2.24543e-12 2.25153e-10 2 7.715405154372914e-01 7.715405154363975e-01 8.93952e-13 4.31558e-11 3 4.184647552750400e-02 4.184647552576593e-02 1.73807e-12 6.30095e-11 ----------------------------------------------------------------------------------------------------- 29 Al 1 7.880147908442703e-01 7.880147908441884e-01 8.19345e-14 1.19976e-10 2 9.004082097973795e-01 9.004082098814433e-01 8.40639e-11 7.25107e-10 3 5.720578789437472e-01 5.720578788330696e-01 1.10678e-10 3.52163e-12 ----------------------------------------------------------------------------------------------------- 30 Sm 1 -2.964317438233050e-01 -2.964317439007819e-01 7.74769e-11 1.92643e-10 2 -2.554430825023454e-01 -2.554430826026625e-01 1.00317e-10 5.00523e-11 3 -1.288871583527857e+00 -1.288871583510133e+00 1.77236e-11 1.02847e-11 ----------------------------------------------------------------------------------------------------- 31 Sm 1 -3.449428668132611e-01 -3.449428668426306e-01 2.93695e-11 6.08854e-11 2 -9.938601892601565e-01 -9.938601893651456e-01 1.04989e-10 2.08726e-10 3 -3.581547465560631e-01 -3.581547465757740e-01 1.97108e-11 1.78590e-10 ----------------------------------------------------------------------------------------------------- 32 Sm 1 8.321531126562904e-01 8.321531125867693e-01 6.95212e-11 9.68818e-11 2 1.646121045890389e+00 1.646121045925640e+00 3.52509e-11 2.45818e-10 3 1.021469146168105e-01 1.021469146157821e-01 1.02836e-12 1.48394e-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 = 22, direction = 3: |F_model - F_numer| error = ----------------------- = 2.30910e-08 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 2.30910e-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 2.30910e-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.