!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! VERIFICATION CHECK: vc-forces-numerical-derivative !!!!! !!!!! !!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Description: Comparison of the analytical forces obtained from the model with forces computed by numerical differentiation using Richardson extrapolation for a randomly distorted non-periodic structure based off the equilibrium face-centered cubic (fcc) structure. Separate configurations are tested for each species supported by the model, as well as one containing a random distribution of all species. Configurations used for testing are provided as auxiliary files. Author: Ellad Tadmor ----------------------------------------------------------------------------------------------------- Results for KIM Model : MEAM_LAMMPS_WangOhLee_2020_CuMo__MO_380272712420_000 Supported species : Cu Mo 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 = Cu | a0 = 3.6133155822753906 | (Configuration in file "config-Cu.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Cu 1 2.745433336961825e-01 2.745433337007393e-01 4.55680e-12 4.85455e-11 2 -5.595296818215885e-01 -5.595296818268986e-01 5.31009e-12 5.24615e-11 3 -8.170859855603939e-01 -8.170859855606248e-01 2.30926e-13 1.39443e-09 * ----------------------------------------------------------------------------------------------------- 2 Cu 1 -2.230222758660031e+00 -2.230222758640613e+00 1.94178e-11 8.68461e-12 2 2.177954366882521e+00 2.177954366917597e+00 3.50759e-11 1.17368e-10 3 5.775714793135905e-01 5.775714793185119e-01 4.92140e-12 3.27903e-11 ----------------------------------------------------------------------------------------------------- 3 Cu 1 1.194280912164987e+00 1.194280912159315e+00 5.67235e-12 5.78850e-11 2 3.786804339535428e-01 3.786804339592753e-01 5.73253e-12 6.54186e-11 3 -4.266923375343316e-01 -4.266923375417602e-01 7.42867e-12 8.56365e-12 ----------------------------------------------------------------------------------------------------- 4 Cu 1 6.700123960678466e-01 6.700123960764355e-01 8.58891e-12 2.66405e-11 2 1.044210545704541e+00 1.044210545702210e+00 2.33058e-12 1.17986e-11 3 9.550672843616410e-01 9.550672843607458e-01 8.95173e-13 3.39181e-11 ----------------------------------------------------------------------------------------------------- 5 Cu 1 1.031674630477888e+00 1.031674630438666e+00 3.92213e-11 4.13040e-10 2 -2.212814642108147e+00 -2.212814642113523e+00 5.37570e-12 2.42137e-10 3 5.120031977363974e-01 5.120031976928642e-01 4.35332e-11 4.51421e-11 ----------------------------------------------------------------------------------------------------- 6 Cu 1 1.184313127877411e-01 1.184313127864596e-01 1.28149e-12 2.02449e-10 2 1.095462413905627e+00 1.095462413891101e+00 1.45262e-11 1.38847e-11 3 1.880277784969678e-01 1.880277784928374e-01 4.13033e-12 9.67368e-11 ----------------------------------------------------------------------------------------------------- 7 Cu 1 1.151446156871909e+00 1.151446156868741e+00 3.16791e-12 5.58980e-11 2 -3.122530879571336e+00 -3.122530879554563e+00 1.67732e-11 6.95554e-10 3 -3.229736449953243e+00 -3.229736449947234e+00 6.00942e-12 7.30274e-10 ----------------------------------------------------------------------------------------------------- 8 Cu 1 -2.152251645813206e+00 -2.152251645757175e+00 5.60316e-11 1.47068e-10 2 -7.771367676982563e-01 -7.771367677534917e-01 5.52354e-11 2.32445e-10 3 -7.346894822167823e-01 -7.346894822170849e-01 3.02536e-13 3.18682e-11 ----------------------------------------------------------------------------------------------------- 9 Cu 1 -1.278451389213645e-02 -1.278451387612149e-02 1.60150e-11 5.92642e-09 * 2 -1.202047173966899e+00 -1.202047173999059e+00 3.21609e-11 1.67925e-10 3 -3.636051195456282e-01 -3.636051195459465e-01 3.18301e-13 5.12764e-11 ----------------------------------------------------------------------------------------------------- 10 Cu 1 -1.265061613854184e+00 -1.265061613850867e+00 3.31668e-12 7.64010e-10 2 1.373322344401697e+00 1.373322344402390e+00 6.93001e-13 3.23630e-09 * 3 -1.513021627528105e+00 -1.513021627531143e+00 3.03868e-12 5.55014e-11 ----------------------------------------------------------------------------------------------------- 11 Cu 1 -3.660992767871281e-01 -3.660992767875067e-01 3.78586e-13 2.50129e-10 2 -1.526231995388366e+00 -1.526231995341297e+00 4.70688e-11 7.66944e-11 3 3.822280529086849e-01 3.822280529026815e-01 6.00336e-12 1.30326e-10 ----------------------------------------------------------------------------------------------------- 12 Cu 1 3.245284499338148e-01 3.245284499539511e-01 2.01363e-11 2.46598e-11 2 7.671031543119846e-01 7.671031543129770e-01 9.92428e-13 4.33359e-11 3 6.709626333745098e-01 6.709626333696688e-01 4.84102e-12 1.79795e-10 ----------------------------------------------------------------------------------------------------- 13 Cu 1 -1.171373713444484e+00 -1.171373713429041e+00 1.54434e-11 2.43217e-11 2 -2.577520269638716e+00 -2.577520269625297e+00 1.34195e-11 1.12152e-10 3 -3.321806484664772e+00 -3.321806484581436e+00 8.33360e-11 6.79138e-10 ----------------------------------------------------------------------------------------------------- 14 Cu 1 2.439246973282562e-01 2.439246973222868e-01 5.96934e-12 2.67417e-11 2 9.730162956800537e-01 9.730162956946081e-01 1.45545e-11 2.97448e-10 3 -1.608123590651375e-01 -1.608123590689388e-01 3.80138e-12 8.82036e-11 ----------------------------------------------------------------------------------------------------- 15 Cu 1 2.981312983991594e+00 2.981312983984771e+00 6.82210e-12 4.27494e-10 2 -1.424094638283952e+00 -1.424094638276700e+00 7.25175e-12 1.12911e-10 3 1.239371772723572e+00 1.239371772734460e+00 1.08875e-11 3.22692e-10 ----------------------------------------------------------------------------------------------------- 16 Cu 1 1.345763239913255e+00 1.345763239909232e+00 4.02300e-12 7.28428e-11 2 2.082462654922754e+00 2.082462654943012e+00 2.02580e-11 2.22096e-10 3 1.631424924655607e+00 1.631424924712378e+00 5.67710e-11 2.98632e-10 ----------------------------------------------------------------------------------------------------- 17 Cu 1 -6.766586083818141e-01 -6.766586083694210e-01 1.23931e-11 2.22616e-10 2 -6.174131003156585e-01 -6.174131003021740e-01 1.34845e-11 1.72562e-09 * 3 -4.965886489322387e-01 -4.965886489344518e-01 2.21306e-12 2.16830e-10 ----------------------------------------------------------------------------------------------------- 18 Cu 1 6.775174985046708e-01 6.775174985978735e-01 9.32027e-11 3.79099e-11 2 1.068562689634234e+00 1.068562689607065e+00 2.71685e-11 2.87752e-10 3 -2.710241592492776e-01 -2.710241592078183e-01 4.14593e-11 6.37747e-10 ----------------------------------------------------------------------------------------------------- 19 Cu 1 5.306008834828899e-01 5.306008834542145e-01 2.86754e-11 1.54491e-10 2 2.035763457227925e-01 2.035763457045641e-01 1.82284e-11 4.95808e-11 3 -2.419492025983750e-01 -2.419492025775298e-01 2.08452e-11 1.28783e-10 ----------------------------------------------------------------------------------------------------- 20 Cu 1 1.573112112178097e-01 1.573112112177178e-01 9.19820e-14 1.04498e-10 2 1.159066947366500e+00 1.159066947361366e+00 5.13367e-12 1.78674e-10 3 2.442514262494510e-01 2.442514262471353e-01 2.31565e-12 4.53944e-11 ----------------------------------------------------------------------------------------------------- 21 Cu 1 -1.981172072366047e+00 -1.981172072297572e+00 6.84746e-11 3.06340e-10 2 -1.312653400781381e-01 -1.312653400477243e-01 3.04138e-11 1.41957e-10 3 1.717357476235516e+00 1.717357476230907e+00 4.60920e-12 7.90179e-11 ----------------------------------------------------------------------------------------------------- 22 Cu 1 1.133122515805389e+00 1.133122515810673e+00 5.28400e-12 5.34928e-11 2 3.124655507967741e+00 3.124655507976479e+00 8.73790e-12 5.92487e-10 3 2.741324881531348e+00 2.741324881538886e+00 7.53797e-12 6.89364e-11 ----------------------------------------------------------------------------------------------------- 23 Cu 1 -6.649645618545212e-01 -6.649645618262843e-01 2.82370e-11 1.54436e-09 * 2 4.975396297584913e-01 4.975396297600603e-01 1.56902e-12 7.99183e-11 3 -5.934434310818603e-01 -5.934434310858530e-01 3.99270e-12 1.13179e-10 ----------------------------------------------------------------------------------------------------- 24 Cu 1 4.480218533822080e-01 4.480218533819741e-01 2.33868e-13 8.47334e-11 2 -2.153417994694600e-01 -2.153417995032020e-01 3.37420e-11 3.43304e-10 3 -7.389791922798273e-01 -7.389791922400855e-01 3.97419e-11 3.58235e-10 ----------------------------------------------------------------------------------------------------- 25 Cu 1 -1.820532415750260e+00 -1.820532415693646e+00 5.66138e-11 2.23104e-10 2 -1.111380903468046e+00 -1.111380903457762e+00 1.02833e-11 6.04603e-11 3 2.132991191398910e-01 2.132991191499869e-01 1.00959e-11 4.82368e-09 * ----------------------------------------------------------------------------------------------------- 26 Cu 1 -1.034976043390484e+00 -1.034976043384631e+00 5.85354e-12 2.77848e-10 2 1.595437134484036e+00 1.595437134491151e+00 7.11542e-12 3.94701e-10 3 -2.037243106234300e+00 -2.037243106243700e+00 9.40048e-12 1.69069e-10 ----------------------------------------------------------------------------------------------------- 27 Cu 1 2.081309248803986e+00 2.081309248803005e+00 9.80993e-13 6.78668e-09 * 2 -3.762635246096460e+00 -3.762635246116834e+00 2.03744e-11 2.21077e-10 3 1.498108746574996e+00 1.498108746597841e+00 2.28453e-11 8.12310e-11 ----------------------------------------------------------------------------------------------------- 28 Cu 1 -1.666025990961524e+00 -1.666025990945934e+00 1.55904e-11 1.20388e-11 2 1.770745536095787e+00 1.770745536111123e+00 1.53357e-11 2.41860e-11 3 -3.258038255695219e-01 -3.258038255718039e-01 2.28201e-12 2.72417e-11 ----------------------------------------------------------------------------------------------------- 29 Cu 1 -1.050777330892677e+00 -1.050777330932415e+00 3.97378e-11 3.15049e-10 2 -9.031986231455362e-01 -9.031986231284116e-01 1.71246e-11 1.18077e-10 3 1.872394215129613e-01 1.872394214056023e-01 1.07359e-10 2.18366e-10 ----------------------------------------------------------------------------------------------------- 30 Cu 1 -2.931840303689368e-01 -2.931840303684894e-01 4.47364e-13 1.85077e-09 * 2 8.245219547974185e-01 8.245219547972896e-01 1.28897e-13 3.72888e-09 * 3 5.521837224400844e-01 5.521837224358833e-01 4.20108e-12 2.79478e-11 ----------------------------------------------------------------------------------------------------- 31 Cu 1 7.780474267635492e-01 7.780474267653146e-01 1.76537e-12 1.85468e-10 2 -9.806247776106558e-01 -9.806247776004520e-01 1.02038e-11 1.87141e-09 * 3 7.261835577305742e-01 7.261835577226354e-01 7.93876e-12 2.15992e-09 * ----------------------------------------------------------------------------------------------------- 32 Cu 1 1.244235825223460e+00 1.244235825223740e+00 2.80220e-13 1.09225e-10 2 9.874478830714926e-01 9.874478830563305e-01 1.51621e-11 5.35634e-11 3 1.235875937028003e+00 1.235875936996156e+00 3.18472e-11 2.39574e-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 = 29, direction = 3: |F_model - F_numer| error = ----------------------- = 5.73378e-10 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Mo | a0 = 3.9763078689575195 | (Configuration in file "config-Mo.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Mo 1 -2.274398978464143e+00 -2.274398978460273e+00 3.86935e-12 3.66982e-11 2 -1.133984891374012e+00 -1.133984891382958e+00 8.94573e-12 7.64244e-11 3 -1.857079020445560e+00 -1.857079020441204e+00 4.35585e-12 1.04001e-10 ----------------------------------------------------------------------------------------------------- 2 Mo 1 4.134527079683649e+00 4.134527079700010e+00 1.63602e-11 3.53007e-10 2 4.670580668575463e+00 4.670580668576178e+00 7.14984e-13 2.12568e-11 3 -7.080335074755872e+00 -7.080335074758803e+00 2.93099e-12 3.19404e-10 ----------------------------------------------------------------------------------------------------- 3 Mo 1 2.662885687997895e+00 2.662885688001112e+00 3.21698e-12 6.39058e-11 2 -5.168347970289105e+00 -5.168347970318394e+00 2.92895e-11 6.07709e-10 3 6.323729517162736e+00 6.323729517179616e+00 1.68798e-11 5.79155e-11 ----------------------------------------------------------------------------------------------------- 4 Mo 1 -4.627554168795053e+00 -4.627554168791517e+00 3.53673e-12 1.37746e-10 2 1.783165838706690e+00 1.783165838675399e+00 3.12903e-11 1.15773e-09 * 3 5.869359643697462e+00 5.869359643699670e+00 2.20801e-12 1.77502e-11 ----------------------------------------------------------------------------------------------------- 5 Mo 1 1.532222432166171e+00 1.532222432164539e+00 1.63114e-12 1.25531e-11 2 6.065851640104443e-01 6.065851640127445e-01 2.30027e-12 2.75877e-11 3 3.782488761931160e-01 3.782488762058122e-01 1.26961e-11 1.47864e-10 ----------------------------------------------------------------------------------------------------- 6 Mo 1 -1.565925994667277e+00 -1.565925994671613e+00 4.33542e-12 1.30995e-10 2 -3.259160418871693e+00 -3.259160418845920e+00 2.57732e-11 9.18208e-10 3 -2.475478420316348e+00 -2.475478420301073e+00 1.52749e-11 1.35558e-09 * ----------------------------------------------------------------------------------------------------- 7 Mo 1 1.767386381608440e+00 1.767386381605885e+00 2.55462e-12 1.64672e-10 2 5.562683402967936e-01 5.562683403051978e-01 8.40417e-12 1.41912e-10 3 -3.882781093213864e+00 -3.882781093207922e+00 5.94191e-12 2.87334e-10 ----------------------------------------------------------------------------------------------------- 8 Mo 1 3.450101590692682e+00 3.450101590704181e+00 1.14992e-11 4.41559e-10 2 -3.142476111664199e+00 -3.142476111676639e+00 1.24403e-11 2.37051e-10 3 -3.559151488857014e+00 -3.559151488862578e+00 5.56399e-12 5.47911e-10 ----------------------------------------------------------------------------------------------------- 9 Mo 1 -4.966218030862551e+00 -4.966218030863780e+00 1.22924e-12 3.98943e-11 2 -1.671307275180414e+01 -1.671307275179124e+01 1.28999e-11 9.11911e-11 3 -1.196203800987106e+01 -1.196203800984983e+01 2.12257e-11 1.14783e-10 ----------------------------------------------------------------------------------------------------- 10 Mo 1 7.397249517257571e+00 7.397249517274382e+00 1.68114e-11 1.56744e-09 * 2 3.931000409101864e+00 3.931000409089970e+00 1.18945e-11 7.70961e-11 3 -3.825265659615915e+00 -3.825265659639833e+00 2.39186e-11 8.29141e-11 ----------------------------------------------------------------------------------------------------- 11 Mo 1 -9.268992465145542e+00 -9.268992465187580e+00 4.20375e-11 2.16634e-10 2 4.443078755400438e+00 4.443078755413536e+00 1.30980e-11 1.88606e-10 3 -1.170908854020475e+01 -1.170908854036428e+01 1.59526e-10 1.00584e-09 ----------------------------------------------------------------------------------------------------- 12 Mo 1 -2.647337022661511e+00 -2.647337022660161e+00 1.35003e-12 6.40923e-11 2 1.335422197014658e+01 1.335422197021398e+01 6.74021e-11 8.89104e-10 3 1.674761890582417e+01 1.674761890580127e+01 2.29008e-11 3.79810e-10 ----------------------------------------------------------------------------------------------------- 13 Mo 1 7.624727391479200e-01 7.624727391397699e-01 8.15015e-12 7.53614e-11 2 -1.896474671273414e+00 -1.896474671248222e+00 2.51923e-11 3.42171e-11 3 1.427825766931281e+00 1.427825766947124e+00 1.58427e-11 8.55160e-11 ----------------------------------------------------------------------------------------------------- 14 Mo 1 -3.521831781673314e-02 -3.521831780245369e-02 1.42795e-11 1.22592e-10 2 -4.331141010010161e-01 -4.331141010016156e-01 5.99465e-13 1.48983e-10 3 8.309890577468946e-01 8.309890577560803e-01 9.18576e-12 4.01832e-11 ----------------------------------------------------------------------------------------------------- 15 Mo 1 -1.517735148965646e+00 -1.517735148961630e+00 4.01590e-12 1.84456e-10 2 3.762722988931656e+00 3.762722988913265e+00 1.83911e-11 1.31703e-09 * 3 3.962373969901059e+00 3.962373969855709e+00 4.53491e-11 1.61152e-10 ----------------------------------------------------------------------------------------------------- 16 Mo 1 -2.866951206558131e+00 -2.866951206576553e+00 1.84222e-11 1.69931e-11 2 -1.071653494600026e+00 -1.071653494592086e+00 7.94054e-12 1.09728e-10 3 -3.836139664520894e+00 -3.836139664508290e+00 1.26033e-11 7.14477e-11 ----------------------------------------------------------------------------------------------------- 17 Mo 1 -2.653926813701405e+00 -2.653926813695364e+00 6.04095e-12 4.19552e-10 2 8.014397846473718e-01 8.014397846478040e-01 4.32210e-13 7.59002e-11 3 -4.599935950706894e+00 -4.599935950726270e+00 1.93765e-11 2.95910e-10 ----------------------------------------------------------------------------------------------------- 18 Mo 1 -7.029209457618781e+00 -7.029209457636001e+00 1.72200e-11 1.67874e-10 2 -9.936561143604662e+00 -9.936561143681567e+00 7.69056e-11 8.45921e-10 3 2.327997562427415e+00 2.327997562440897e+00 1.34821e-11 6.94946e-11 ----------------------------------------------------------------------------------------------------- 19 Mo 1 4.890221919330158e+00 4.890221919321168e+00 8.99014e-12 2.04396e-10 2 1.965771000135020e-01 1.965771000036056e-01 9.89639e-12 1.41061e-10 3 2.807548206877186e+00 2.807548206874946e+00 2.24043e-12 2.94640e-10 ----------------------------------------------------------------------------------------------------- 20 Mo 1 -1.275443810418267e+00 -1.275443810398815e+00 1.94522e-11 1.15290e-10 2 4.800316262620316e-01 4.800316262475463e-01 1.44854e-11 4.86228e-10 3 1.067967850662629e+00 1.067967850675429e+00 1.27998e-11 3.34303e-10 ----------------------------------------------------------------------------------------------------- 21 Mo 1 -9.531290027346822e+00 -9.531290027379116e+00 3.22942e-11 3.87255e-10 2 -5.319770544520671e+00 -5.319770544520283e+00 3.88134e-13 6.50262e-11 3 4.549633452107915e-01 4.549633452187186e-01 7.92705e-12 7.02729e-10 ----------------------------------------------------------------------------------------------------- 22 Mo 1 9.934589356719290e+00 9.934589356752669e+00 3.33795e-11 2.14500e-10 2 9.335503455587483e+00 9.335503455567233e+00 2.02505e-11 1.43023e-10 3 -8.955643351732878e+00 -8.955643351752787e+00 1.99094e-11 3.15888e-10 ----------------------------------------------------------------------------------------------------- 23 Mo 1 2.737939919077294e+00 2.737939919069530e+00 7.76401e-12 1.95059e-10 2 -6.655332939399394e+00 -6.655332939412898e+00 1.35039e-11 8.45990e-11 3 5.735191672996737e+00 5.735191672980068e+00 1.66693e-11 1.43428e-10 ----------------------------------------------------------------------------------------------------- 24 Mo 1 -7.282635301824751e+00 -7.282635301823650e+00 1.10134e-12 4.87708e-11 2 4.560034743019250e+00 4.560034743029698e+00 1.04476e-11 3.64944e-11 3 6.162844834915345e+00 6.162844834911970e+00 3.37419e-12 7.37064e-11 ----------------------------------------------------------------------------------------------------- 25 Mo 1 -3.451111528166963e+00 -3.451111528194607e+00 2.76441e-11 8.08118e-11 2 -2.660409493043356e+00 -2.660409493079890e+00 3.65334e-11 1.04986e-09 3 -2.877882935773597e+00 -2.877882935737204e+00 3.63931e-11 5.66009e-11 ----------------------------------------------------------------------------------------------------- 26 Mo 1 1.730243553810924e+00 1.730243553763702e+00 4.72224e-11 1.44844e-09 * 2 6.610143216289034e+00 6.610143216266585e+00 2.24487e-11 2.61655e-09 * 3 -5.107646980278005e+00 -5.107646980271991e+00 6.01386e-12 1.85951e-10 ----------------------------------------------------------------------------------------------------- 27 Mo 1 2.865449176470942e+00 2.865449176430851e+00 4.00906e-11 7.61688e-11 2 -5.436154517344007e+00 -5.436154517347723e+00 3.71614e-12 2.48743e-11 3 6.848332012238222e+00 6.848332012261321e+00 2.30989e-11 1.61041e-10 ----------------------------------------------------------------------------------------------------- 28 Mo 1 -2.387437187019509e+00 -2.387437187001272e+00 1.82370e-11 8.64753e-11 2 2.670924552537211e+00 2.670924552537580e+00 3.68150e-13 1.98685e-10 3 1.141918087753286e+00 1.141918087751478e+00 1.80878e-12 8.31242e-11 ----------------------------------------------------------------------------------------------------- 29 Mo 1 1.841805888179971e+01 1.841805888193749e+01 1.37778e-10 4.15271e-09 * 2 7.848605133572359e+00 7.848605133671904e+00 9.95453e-11 4.03590e-08 * 3 8.787059948018873e+00 8.787059948057003e+00 3.81295e-11 2.59504e-10 ----------------------------------------------------------------------------------------------------- 30 Mo 1 2.343583025986978e+00 2.343583025970241e+00 1.67373e-11 1.68744e-10 2 -1.712172150161028e+00 -1.712172150143823e+00 1.72053e-11 5.78746e-11 3 3.195211769694088e+00 3.195211769683829e+00 1.02593e-11 2.57561e-10 ----------------------------------------------------------------------------------------------------- 31 Mo 1 -2.192310701833648e+00 -2.192310701847128e+00 1.34803e-11 2.30284e-10 2 2.167934320565067e-01 2.167934320564738e-01 3.29181e-14 6.55507e-11 3 -1.941925770804902e+00 -1.941925770803188e+00 1.71330e-12 2.28632e-10 ----------------------------------------------------------------------------------------------------- 32 Mo 1 9.467649001171123e-01 9.467649001136947e-01 3.41760e-12 4.76812e-10 2 -1.288991980203948e+00 -1.288991980228286e+00 2.43372e-11 1.34611e-10 3 -3.987890671537276e-01 -3.987890671636608e-01 9.93322e-12 1.06244e-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 = 14, direction = 1: |F_model - F_numer| error = ----------------------- = 4.05455e-10 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MIXED STRUCTURE -- Species = Cu Mo | a0 = 3.93174148122098 | (Configuration in file "config-CuMo.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Cu 1 5.372080745329383e-01 5.372080745251425e-01 7.79576e-12 8.63370e-11 2 3.632033040331026e-01 3.632033040256789e-01 7.42373e-12 4.44794e-11 3 7.143379838329985e-01 7.143379838421052e-01 9.10672e-12 1.61606e-09 ----------------------------------------------------------------------------------------------------- 2 Mo 1 2.246344145991205e+00 2.246344145982137e+00 9.06786e-12 3.18001e-10 2 -2.728161012440028e+00 -2.728161012393386e+00 4.66418e-11 3.41257e-10 3 -5.124543574030087e-01 -5.124543574065533e-01 3.54461e-12 7.05952e-10 ----------------------------------------------------------------------------------------------------- 3 Cu 1 -7.496702630426724e-01 -7.496702630053867e-01 3.72856e-11 1.08917e-10 2 6.010952086591125e-01 6.010952086602571e-01 1.14464e-12 3.96148e-10 3 -1.016575308680480e+00 -1.016575308646704e+00 3.37763e-11 1.19769e-10 ----------------------------------------------------------------------------------------------------- 4 Mo 1 -1.830033378064225e+00 -1.830033378067811e+00 3.58669e-12 7.32281e-11 2 -2.816129092263969e+00 -2.816129092240242e+00 2.37268e-11 5.56404e-11 3 1.921061031326953e+00 1.921061031341604e+00 1.46507e-11 2.60754e-10 ----------------------------------------------------------------------------------------------------- 5 Mo 1 -1.138646309051144e+00 -1.138646309072364e+00 2.12199e-11 9.09715e-10 2 6.267713755078718e-01 6.267713755096942e-01 1.82243e-12 2.09237e-10 3 -7.142780359137713e-01 -7.142780359061149e-01 7.65632e-12 8.88765e-11 ----------------------------------------------------------------------------------------------------- 6 Mo 1 -1.280228081911316e+00 -1.280228081926500e+00 1.51841e-11 8.53329e-11 2 1.914844804733461e-01 1.914844804790077e-01 5.66161e-12 7.99768e-11 3 9.430650038861446e-01 9.430650038886725e-01 2.52798e-12 6.10153e-11 ----------------------------------------------------------------------------------------------------- 7 Cu 1 1.925504293005369e+00 1.925504292975498e+00 2.98710e-11 1.26724e-10 2 -2.824820426564874e-01 -2.824820426282394e-01 2.82480e-11 7.88430e-10 3 6.308838362906871e-01 6.308838362819187e-01 8.76843e-12 1.46224e-09 ----------------------------------------------------------------------------------------------------- 8 Mo 1 5.271122469683094e-01 5.271122469479945e-01 2.03149e-11 1.49355e-10 2 2.254440532276406e+00 2.254440532235607e+00 4.07989e-11 1.53916e-09 3 2.249424529419791e-01 2.249424529511245e-01 9.14535e-12 7.85465e-10 ----------------------------------------------------------------------------------------------------- 9 Mo 1 -1.513634881960280e+00 -1.513634881963789e+00 3.50897e-12 8.43388e-11 2 3.875867189757769e+00 3.875867189751325e+00 6.44329e-12 5.70184e-11 3 -2.135509775590062e+00 -2.135509775603069e+00 1.30065e-11 1.37874e-10 ----------------------------------------------------------------------------------------------------- 10 Cu 1 2.020634587437471e+00 2.020634587453113e+00 1.56422e-11 2.63907e-10 2 -1.599114508770119e-01 -1.599114508587006e-01 1.83113e-11 3.35704e-10 3 -1.603473195772436e+00 -1.603473195763640e+00 8.79585e-12 1.16124e-10 ----------------------------------------------------------------------------------------------------- 11 Mo 1 -5.454550083564266e-01 -5.454550082567476e-01 9.96789e-11 1.91123e-09 2 -3.048008608697576e+00 -3.048008608959218e+00 2.61642e-10 1.42990e-09 3 -3.129786118605795e+00 -3.129786118615672e+00 9.87654e-12 1.88735e-09 ----------------------------------------------------------------------------------------------------- 12 Mo 1 -2.915631309808983e+00 -2.915631309815730e+00 6.74705e-12 2.63365e-10 2 1.806188514128790e-01 1.806188514252887e-01 1.24097e-11 4.91898e-11 3 2.116044556638914e+00 2.116044556614518e+00 2.43960e-11 1.34417e-09 ----------------------------------------------------------------------------------------------------- 13 Cu 1 9.144417381929026e-01 9.144417382366574e-01 4.37548e-11 1.15142e-09 2 7.559708736024598e-01 7.559708736071598e-01 4.69991e-12 3.08013e-10 3 4.705281599897063e-01 4.705281599625512e-01 2.71551e-11 1.34089e-10 ----------------------------------------------------------------------------------------------------- 14 Mo 1 -6.448787936955784e-01 -6.448787937338986e-01 3.83201e-11 8.78978e-10 2 5.126287695786856e-01 5.126287696318790e-01 5.31933e-11 2.32648e-10 3 -4.933154684757932e-01 -4.933154684910029e-01 1.52097e-11 3.20978e-10 ----------------------------------------------------------------------------------------------------- 15 Cu 1 -1.166127816553350e+00 -1.166127816543394e+00 9.95581e-12 1.70447e-09 2 -1.726362114131105e+00 -1.726362114127873e+00 3.23164e-12 5.20526e-11 3 5.461089975649892e-01 5.461089976303717e-01 6.53825e-11 1.55086e-09 ----------------------------------------------------------------------------------------------------- 16 Cu 1 2.006630818833178e+00 2.006630818845203e+00 1.20250e-11 2.77990e-10 2 5.606821103319960e-01 5.606821103270849e-01 4.91107e-12 4.78819e-09 * 3 -3.581493377395228e-01 -3.581493377495304e-01 1.00076e-11 8.63147e-11 ----------------------------------------------------------------------------------------------------- 17 Cu 1 -2.939585932555208e-01 -2.939585932501046e-01 5.41617e-12 1.27756e-10 2 -5.863533084962264e-01 -5.863533085154851e-01 1.92587e-11 3.49356e-10 3 -1.080022130582943e-01 -1.080022131301476e-01 7.18533e-11 2.46292e-10 ----------------------------------------------------------------------------------------------------- 18 Mo 1 3.707746232534602e+00 3.707746232466876e+00 6.77263e-11 1.84245e-09 2 -9.786482266876400e-01 -9.786482266855461e-01 2.09388e-12 1.51555e-10 3 -1.776387687108271e+00 -1.776387687141800e+00 3.35287e-11 4.19255e-10 ----------------------------------------------------------------------------------------------------- 19 Cu 1 -1.250682150323984e+00 -1.250682150296428e+00 2.75553e-11 3.06741e-10 2 -3.539051419443868e-01 -3.539051419242778e-01 2.01090e-11 3.17514e-10 3 1.729382363644808e+00 1.729382363759422e+00 1.14614e-10 4.40593e-10 ----------------------------------------------------------------------------------------------------- 20 Cu 1 -3.204494088365042e+00 -3.204494088336181e+00 2.88609e-11 2.12011e-08 * 2 -4.767773317197409e+00 -4.767773317290919e+00 9.35101e-11 3.05272e-08 * 3 2.485774559199241e+00 2.485774559203240e+00 3.99947e-12 6.18557e-10 ----------------------------------------------------------------------------------------------------- 21 Mo 1 1.862604958880357e+00 1.862604958870736e+00 9.62119e-12 1.41035e-10 2 -9.009383790425557e-02 -9.009383789633685e-02 7.91872e-12 6.83757e-11 3 1.129063223815417e+00 1.129063223812768e+00 2.64944e-12 7.98902e-09 * ----------------------------------------------------------------------------------------------------- 22 Cu 1 -1.313802147193877e+00 -1.313802147183216e+00 1.06610e-11 3.53200e-10 2 -2.622585863558330e-01 -2.622585863470834e-01 8.74961e-12 5.32679e-10 3 1.899882187667578e-01 1.899882187610611e-01 5.69661e-12 1.05579e-10 ----------------------------------------------------------------------------------------------------- 23 Mo 1 -1.241814893014783e+00 -1.241814893029273e+00 1.44902e-11 1.09737e-10 2 1.285296992015090e+00 1.285296991998986e+00 1.61040e-11 2.41043e-11 3 -1.123655737593872e+00 -1.123655737585131e+00 8.74123e-12 1.69307e-11 ----------------------------------------------------------------------------------------------------- 24 Cu 1 7.955368045845055e-01 7.955368045894977e-01 4.99223e-12 1.31761e-09 2 -2.302397807553188e-01 -2.302397807521086e-01 3.21015e-12 2.97289e-11 3 -1.339148011924196e+00 -1.339148011919214e+00 4.98224e-12 8.81988e-11 ----------------------------------------------------------------------------------------------------- 25 Mo 1 -1.794270384453563e+00 -1.794270384450134e+00 3.42948e-12 1.48296e-10 2 3.505319432201661e+00 3.505319432206267e+00 4.60565e-12 7.95084e-11 3 -1.857188080089735e+00 -1.857188080090013e+00 2.77778e-13 5.72697e-11 ----------------------------------------------------------------------------------------------------- 26 Cu 1 -4.507375435737513e-01 -4.507375435242002e-01 4.95511e-11 6.87576e-11 2 9.326104701054420e-01 9.326104701234652e-01 1.80232e-11 5.65827e-11 3 2.138319859639723e+00 2.138319859575296e+00 6.44271e-11 1.13260e-08 * ----------------------------------------------------------------------------------------------------- 27 Mo 1 2.886005918201429e+00 2.886005918182971e+00 1.84581e-11 1.51051e-09 2 4.570220021690290e+00 4.570220021704968e+00 1.46780e-11 2.57776e-11 3 1.809668644861051e+00 1.809668644853680e+00 7.37121e-12 3.03586e-09 * ----------------------------------------------------------------------------------------------------- 28 Cu 1 8.451371233631803e-01 8.451371233856168e-01 2.24365e-11 1.61660e-10 2 -8.248548459306344e-01 -8.248548459356473e-01 5.01288e-12 7.69480e-11 3 -8.308777643406399e-01 -8.308777643614124e-01 2.07725e-11 6.72801e-09 * ----------------------------------------------------------------------------------------------------- 29 Cu 1 3.159829268551008e+00 3.159829268531547e+00 1.94609e-11 4.10817e-10 2 1.499333541068914e-01 1.499333539625989e-01 1.44292e-10 8.49573e-10 3 1.307663106711964e+00 1.307663106748704e+00 3.67402e-11 1.42387e-09 ----------------------------------------------------------------------------------------------------- 30 Mo 1 -1.201159446177163e+00 -1.201159446166858e+00 1.03051e-11 1.31399e-11 2 9.764514188257996e-02 9.764514186790084e-02 1.46791e-11 1.62929e-10 3 4.347912741035144e-01 4.347912741305386e-01 2.70242e-11 2.88095e-10 ----------------------------------------------------------------------------------------------------- 31 Cu 1 -4.354437946639732e-01 -4.354437946866209e-01 2.26477e-11 3.46849e-10 2 -8.365573432312137e-01 -8.365573434059569e-01 1.74743e-10 2.91087e-10 3 -4.624617490316968e-01 -4.624617490345019e-01 2.80515e-12 5.81707e-11 ----------------------------------------------------------------------------------------------------- 32 Mo 1 -4.640673276108232e-01 -4.640673275814692e-01 2.93540e-11 2.25153e-10 2 -7.720493980664889e-01 -7.720493980586576e-01 7.83129e-12 3.54185e-10 3 -1.330360431887276e+00 -1.330360431852964e+00 3.43119e-11 4.79056e-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 = 29, direction = 2: |F_model - F_numer| error = ----------------------- = 9.62377e-10 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 9.62377e-10 Machine precision = 2.22045e-16 Note: Lower grades can reflect errors in the analytical forces, a lack of smoothness in the potential, or loss of precision in the numerical derivative computation. Grade: A Comment: The letter grade A was assigned because the normalized error in the computation was 9.62377e-10 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.