!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_486450342170_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 2.745433593713240e-01 2.745433593739295e-01 2.60547e-12 3.04209e-11 2 -5.595296716290147e-01 -5.595296716695114e-01 4.04967e-11 4.79939e-10 3 -8.170858982559593e-01 -8.170858982616531e-01 5.69378e-12 8.60145e-11 ----------------------------------------------------------------------------------------------------- 2 Cu 1 -2.230222773076286e+00 -2.230222773084605e+00 8.31912e-12 7.30620e-11 2 2.177954410149321e+00 2.177954410167453e+00 1.81317e-11 4.92300e-11 3 5.775715168072090e-01 5.775715168144505e-01 7.24154e-12 1.29928e-10 ----------------------------------------------------------------------------------------------------- 3 Cu 1 1.194280995221832e+00 1.194280995218189e+00 3.64220e-12 9.62552e-10 2 3.786803112373257e-01 3.786803112154554e-01 2.18702e-11 1.41706e-10 3 -4.266925184799288e-01 -4.266925184805472e-01 6.18394e-13 1.04636e-10 ----------------------------------------------------------------------------------------------------- 4 Cu 1 6.700123451366838e-01 6.700123451341409e-01 2.54297e-12 1.91203e-09 * 2 1.044210681568456e+00 1.044210681584736e+00 1.62799e-11 1.29891e-10 3 9.550672298754257e-01 9.550672298276517e-01 4.77740e-11 7.90532e-11 ----------------------------------------------------------------------------------------------------- 5 Cu 1 1.031674698953635e+00 1.031674698940147e+00 1.34883e-11 6.14495e-10 2 -2.212814707937301e+00 -2.212814707941351e+00 4.05009e-12 5.20837e-11 3 5.120031230436898e-01 5.120031230424696e-01 1.22014e-12 1.15427e-10 ----------------------------------------------------------------------------------------------------- 6 Cu 1 1.184312462041110e-01 1.184312461719078e-01 3.22032e-11 1.30627e-10 2 1.095462408052195e+00 1.095462408061656e+00 9.46043e-12 1.42090e-10 3 1.880277565793798e-01 1.880277565778807e-01 1.49908e-12 2.23192e-10 ----------------------------------------------------------------------------------------------------- 7 Cu 1 1.151446169656823e+00 1.151446169680354e+00 2.35307e-11 3.52316e-10 2 -3.122530937432715e+00 -3.122530937420911e+00 1.18043e-11 2.53111e-10 3 -3.229736316059742e+00 -3.229736316082066e+00 2.23239e-11 6.46657e-10 ----------------------------------------------------------------------------------------------------- 8 Cu 1 -2.152251646988603e+00 -2.152251647019152e+00 3.05493e-11 3.87626e-10 2 -7.771367267199103e-01 -7.771367266897919e-01 3.01184e-11 2.21180e-10 3 -7.346892479901279e-01 -7.346892480334322e-01 4.33042e-11 7.77677e-10 ----------------------------------------------------------------------------------------------------- 9 Cu 1 -1.278453541665274e-02 -1.278453541478407e-02 1.86867e-12 3.54276e-11 2 -1.202047248315151e+00 -1.202047248335869e+00 2.07183e-11 2.10534e-09 * 3 -3.636052329689168e-01 -3.636052329716697e-01 2.75285e-12 2.60620e-09 * ----------------------------------------------------------------------------------------------------- 10 Cu 1 -1.265061683051645e+00 -1.265061683062272e+00 1.06266e-11 1.62317e-10 2 1.373322515009619e+00 1.373322514995361e+00 1.42575e-11 1.45626e-10 3 -1.513021895596834e+00 -1.513021895602359e+00 5.52536e-12 3.08524e-10 ----------------------------------------------------------------------------------------------------- 11 Cu 1 -3.660991653591159e-01 -3.660991653816837e-01 2.25678e-11 4.69398e-11 2 -1.526232330272731e+00 -1.526232330248883e+00 2.38480e-11 5.65183e-11 3 3.822280201805453e-01 3.822280202302465e-01 4.97012e-11 4.01698e-11 ----------------------------------------------------------------------------------------------------- 12 Cu 1 3.245283533011863e-01 3.245283533088614e-01 7.67503e-12 3.76129e-09 * 2 7.671032599410581e-01 7.671032599360947e-01 4.96336e-12 3.29480e-09 * 3 6.709628035726649e-01 6.709628035800830e-01 7.41807e-12 7.71541e-11 ----------------------------------------------------------------------------------------------------- 13 Cu 1 -1.171374009435116e+00 -1.171374009350098e+00 8.50182e-11 7.56669e-10 2 -2.577520156745689e+00 -2.577520156697648e+00 4.80407e-11 4.33173e-11 3 -3.321806483038283e+00 -3.321806483023555e+00 1.47282e-11 3.58598e-10 ----------------------------------------------------------------------------------------------------- 14 Cu 1 2.439247597395563e-01 2.439247597100973e-01 2.94590e-11 5.76057e-11 2 9.730162697087392e-01 9.730162697051793e-01 3.55993e-12 1.02572e-11 3 -1.608122751859249e-01 -1.608122751868368e-01 9.11909e-13 3.32422e-11 ----------------------------------------------------------------------------------------------------- 15 Cu 1 2.981313010537143e+00 2.981313010574543e+00 3.73999e-11 4.55286e-10 2 -1.424094664829898e+00 -1.424094664786772e+00 4.31259e-11 1.07770e-09 3 1.239371695794727e+00 1.239371695856263e+00 6.15366e-11 3.26595e-10 ----------------------------------------------------------------------------------------------------- 16 Cu 1 1.345763410492010e+00 1.345763410487956e+00 4.05365e-12 2.66365e-10 2 2.082462518586004e+00 2.082462518586583e+00 5.79981e-13 2.92597e-09 * 3 1.631425004755074e+00 1.631425004735148e+00 1.99261e-11 6.34774e-11 ----------------------------------------------------------------------------------------------------- 17 Cu 1 -6.766583954890181e-01 -6.766583954744017e-01 1.46164e-11 1.78682e-10 2 -6.174128173662989e-01 -6.174128173376003e-01 2.86986e-11 2.57723e-10 3 -4.965882630193559e-01 -4.965882630454116e-01 2.60557e-11 2.56676e-11 ----------------------------------------------------------------------------------------------------- 18 Cu 1 6.775174184906471e-01 6.775174184815136e-01 9.13347e-12 1.19632e-10 2 1.068562600786647e+00 1.068562600792576e+00 5.92904e-12 1.67020e-09 * 3 -2.710240842324951e-01 -2.710240842469991e-01 1.45040e-11 1.47562e-10 ----------------------------------------------------------------------------------------------------- 19 Cu 1 5.306007774676511e-01 5.306007774397663e-01 2.78848e-11 1.75011e-09 * 2 2.035763690347187e-01 2.035763690259827e-01 8.73593e-12 1.69203e-10 3 -2.419492969984781e-01 -2.419492969915678e-01 6.91033e-12 1.70606e-10 ----------------------------------------------------------------------------------------------------- 20 Cu 1 1.573111725844006e-01 1.573111725770179e-01 7.38268e-12 1.02069e-10 2 1.159066757732990e+00 1.159066757723255e+00 9.73488e-12 1.59116e-10 3 2.442512427485232e-01 2.442512427087008e-01 3.98224e-11 5.43152e-11 ----------------------------------------------------------------------------------------------------- 21 Cu 1 -1.981172131111512e+00 -1.981172131127494e+00 1.59825e-11 4.09442e-10 2 -1.312654036670945e-01 -1.312654036891558e-01 2.20613e-11 1.69372e-10 3 1.717357526325247e+00 1.717357526351389e+00 2.61424e-11 4.48681e-11 ----------------------------------------------------------------------------------------------------- 22 Cu 1 1.133122606146685e+00 1.133122606164344e+00 1.76592e-11 2.19063e-11 2 3.124655673943400e+00 3.124655673885463e+00 5.79368e-11 4.39793e-10 3 2.741324739131370e+00 2.741324739159442e+00 2.80727e-11 3.65388e-10 ----------------------------------------------------------------------------------------------------- 23 Cu 1 -6.649645958552627e-01 -6.649645958605749e-01 5.31220e-12 1.02807e-10 2 4.975395639967177e-01 4.975395640411107e-01 4.43929e-11 1.03569e-10 3 -5.934433728173728e-01 -5.934433728174672e-01 9.43690e-14 6.75182e-11 ----------------------------------------------------------------------------------------------------- 24 Cu 1 4.480218296622066e-01 4.480218296295009e-01 3.27057e-11 1.15990e-10 2 -2.153418612045618e-01 -2.153418611575570e-01 4.70048e-11 5.37630e-10 3 -7.389792922134077e-01 -7.389792922141685e-01 7.60725e-13 1.36270e-10 ----------------------------------------------------------------------------------------------------- 25 Cu 1 -1.820532642609238e+00 -1.820532642616487e+00 7.24909e-12 9.84381e-11 2 -1.111381064727876e+00 -1.111381064726437e+00 1.43907e-12 1.19573e-08 * 3 2.132989883700016e-01 2.132989883645918e-01 5.40973e-12 3.37205e-10 ----------------------------------------------------------------------------------------------------- 26 Cu 1 -1.034976073007342e+00 -1.034976073000158e+00 7.18381e-12 9.85478e-11 2 1.595437480328280e+00 1.595437480338327e+00 1.00466e-11 4.85432e-10 3 -2.037243466497685e+00 -2.037243466551592e+00 5.39067e-11 3.92326e-10 ----------------------------------------------------------------------------------------------------- 27 Cu 1 2.081309037687937e+00 2.081309037700811e+00 1.28737e-11 2.79922e-09 * 2 -3.762635226082302e+00 -3.762635226021748e+00 6.05533e-11 3.53598e-10 3 1.498109000132435e+00 1.498109000167865e+00 3.54299e-11 1.07796e-10 ----------------------------------------------------------------------------------------------------- 28 Cu 1 -1.666025891315466e+00 -1.666025891311050e+00 4.41580e-12 3.48888e-09 * 2 1.770745415273240e+00 1.770745415270500e+00 2.73981e-12 8.27971e-11 3 -3.258037720032889e-01 -3.258037719709885e-01 3.23004e-11 6.54958e-11 ----------------------------------------------------------------------------------------------------- 29 Cu 1 -1.050777164261200e+00 -1.050777164279336e+00 1.81359e-11 1.05963e-09 2 -9.031986880116927e-01 -9.031986880122849e-01 5.92193e-13 4.44356e-10 3 1.872392797737454e-01 1.872392798729483e-01 9.92029e-11 5.45445e-10 ----------------------------------------------------------------------------------------------------- 30 Cu 1 -2.931839070576408e-01 -2.931839070482559e-01 9.38494e-12 4.93228e-11 2 8.245221346617833e-01 8.245221346706649e-01 8.88167e-12 5.58621e-11 3 5.521839231247934e-01 5.521839231233120e-01 1.48137e-12 8.19099e-11 ----------------------------------------------------------------------------------------------------- 31 Cu 1 7.780475391011960e-01 7.780475390785094e-01 2.26865e-11 9.63084e-11 2 -9.806249194271683e-01 -9.806249194066391e-01 2.05292e-11 1.25360e-09 3 7.261834271869416e-01 7.261834271915593e-01 4.61764e-12 3.86857e-10 ----------------------------------------------------------------------------------------------------- 32 Cu 1 1.244235884279074e+00 1.244235884307184e+00 2.81095e-11 1.02915e-10 2 9.874480543589110e-01 9.874480543636124e-01 4.70135e-12 4.54905e-10 3 1.235876137956030e+00 1.235876137957131e+00 1.10156e-12 9.80467e-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 = 29, direction = 3: |F_model - F_numer| error = ----------------------- = 5.29819e-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 -2.274398973216842e+00 -2.274398973215201e+00 1.64091e-12 4.63798e-11 2 -1.133984890803889e+00 -1.133984890802283e+00 1.60671e-12 5.21059e-11 3 -1.857079018404493e+00 -1.857079018409751e+00 5.25735e-12 9.39782e-12 ----------------------------------------------------------------------------------------------------- 2 Mo 1 4.134527078428421e+00 4.134527078440336e+00 1.19149e-11 7.13245e-10 2 4.670580665437048e+00 4.670580665434030e+00 3.01803e-12 4.77018e-10 3 -7.080335072918365e+00 -7.080335072927242e+00 8.87734e-12 2.70370e-10 ----------------------------------------------------------------------------------------------------- 3 Mo 1 2.662885683434983e+00 2.662885683427771e+00 7.21201e-12 8.31832e-11 2 -5.168347979563325e+00 -5.168347979567667e+00 4.34142e-12 1.50046e-10 3 6.323729515185602e+00 6.323729515188231e+00 2.62901e-12 1.84548e-10 ----------------------------------------------------------------------------------------------------- 4 Mo 1 -4.627554172502546e+00 -4.627554172502771e+00 2.25597e-13 2.08143e-10 2 1.783165841418714e+00 1.783165841413705e+00 5.00888e-12 3.94216e-11 3 5.869359645889891e+00 5.869359645890688e+00 7.96696e-13 1.09600e-10 ----------------------------------------------------------------------------------------------------- 5 Mo 1 1.532222431772456e+00 1.532222431771896e+00 5.60663e-13 4.02087e-10 2 6.065851664703300e-01 6.065851664638459e-01 6.48415e-12 3.09350e-11 3 3.782488736789415e-01 3.782488736822160e-01 3.27449e-12 5.06900e-10 ----------------------------------------------------------------------------------------------------- 6 Mo 1 -1.565925996514006e+00 -1.565925996515203e+00 1.19682e-12 6.84799e-11 2 -3.259160432788305e+00 -3.259160432790773e+00 2.46869e-12 1.47451e-11 3 -2.475478429326870e+00 -2.475478429311498e+00 1.53726e-11 1.00727e-10 ----------------------------------------------------------------------------------------------------- 7 Mo 1 1.767386373955392e+00 1.767386373955824e+00 4.32099e-13 9.26705e-11 2 5.562683439270688e-01 5.562683439305685e-01 3.49965e-12 5.51935e-11 3 -3.882781082326406e+00 -3.882781082322329e+00 4.07718e-12 1.00033e-10 ----------------------------------------------------------------------------------------------------- 8 Mo 1 3.450101584850635e+00 3.450101584818348e+00 3.22871e-11 6.88476e-11 2 -3.142476096349886e+00 -3.142476096385679e+00 3.57931e-11 3.42784e-11 3 -3.559151482209312e+00 -3.559151482196519e+00 1.27933e-11 5.99645e-10 ----------------------------------------------------------------------------------------------------- 9 Mo 1 -4.966218038373069e+00 -4.966218038387026e+00 1.39577e-11 3.84075e-11 2 -1.671307271870747e+01 -1.671307271867859e+01 2.88871e-11 1.76797e-10 3 -1.196203796945158e+01 -1.196203796942047e+01 3.11022e-11 6.42792e-11 ----------------------------------------------------------------------------------------------------- 10 Mo 1 7.397249516926285e+00 7.397249516913694e+00 1.25908e-11 1.00181e-09 2 3.931000426470230e+00 3.931000426493866e+00 2.36366e-11 6.00640e-11 3 -3.825265654359931e+00 -3.825265654364605e+00 4.67404e-12 1.64768e-10 ----------------------------------------------------------------------------------------------------- 11 Mo 1 -9.268992459063195e+00 -9.268992459036767e+00 2.64286e-11 1.85038e-10 2 4.443078748444248e+00 4.443078748421660e+00 2.25882e-11 2.31252e-10 3 -1.170908854225899e+01 -1.170908854225042e+01 8.56737e-12 1.50827e-10 ----------------------------------------------------------------------------------------------------- 12 Mo 1 -2.647337020977923e+00 -2.647337020980747e+00 2.82441e-12 1.11037e-10 2 1.335422192629563e+01 1.335422192629452e+01 1.10312e-12 6.72536e-10 3 1.674761886199489e+01 1.674761886194756e+01 4.73257e-11 2.64613e-10 ----------------------------------------------------------------------------------------------------- 13 Mo 1 7.624727499502031e-01 7.624727499425737e-01 7.62934e-12 1.62715e-10 2 -1.896474676634854e+00 -1.896474676623373e+00 1.14813e-11 1.96771e-10 3 1.427825769907548e+00 1.427825769902339e+00 5.20894e-12 6.73310e-11 ----------------------------------------------------------------------------------------------------- 14 Mo 1 -3.521832165042192e-02 -3.521832166419168e-02 1.37698e-11 4.35719e-11 2 -4.331141036247246e-01 -4.331141036142897e-01 1.04349e-11 4.49700e-11 3 8.309890592951025e-01 8.309890593005114e-01 5.40890e-12 4.65937e-11 ----------------------------------------------------------------------------------------------------- 15 Mo 1 -1.517735146759255e+00 -1.517735146750083e+00 9.17266e-12 1.58426e-10 2 3.762723000977247e+00 3.762723000971514e+00 5.73275e-12 6.41389e-11 3 3.962373979845707e+00 3.962373979852389e+00 6.68177e-12 8.15906e-10 ----------------------------------------------------------------------------------------------------- 16 Mo 1 -2.866951206961613e+00 -2.866951206951170e+00 1.04428e-11 1.67173e-09 * 2 -1.071653496082176e+00 -1.071653496077378e+00 4.79794e-12 9.84852e-11 3 -3.836139673265091e+00 -3.836139673250538e+00 1.45524e-11 9.41389e-11 ----------------------------------------------------------------------------------------------------- 17 Mo 1 -2.653926831885944e+00 -2.653926831900498e+00 1.45546e-11 6.43698e-10 2 8.014397863780404e-01 8.014397863855913e-01 7.55096e-12 3.40590e-11 3 -4.599935969293914e+00 -4.599935969272487e+00 2.14264e-11 5.73861e-11 ----------------------------------------------------------------------------------------------------- 18 Mo 1 -7.029209451793047e+00 -7.029209451920445e+00 1.27398e-10 9.26767e-10 2 -9.936561134510127e+00 -9.936561134407645e+00 1.02482e-10 6.99279e-10 3 2.327997559690538e+00 2.327997559768398e+00 7.78599e-11 1.25590e-10 ----------------------------------------------------------------------------------------------------- 19 Mo 1 4.890221939575121e+00 4.890221939585843e+00 1.07221e-11 1.07878e-10 2 1.965770998527516e-01 1.965770998482832e-01 4.46843e-12 1.42605e-10 3 2.807548223107705e+00 2.807548223088788e+00 1.89173e-11 9.87095e-11 ----------------------------------------------------------------------------------------------------- 20 Mo 1 -1.275443815831211e+00 -1.275443815820535e+00 1.06759e-11 1.59565e-10 2 4.800316274551772e-01 4.800316274474026e-01 7.77461e-12 4.71903e-11 3 1.067967852331433e+00 1.067967852326304e+00 5.12856e-12 8.53433e-11 ----------------------------------------------------------------------------------------------------- 21 Mo 1 -9.531290015351045e+00 -9.531290015338847e+00 1.21982e-11 2.45738e-10 2 -5.319770537476937e+00 -5.319770537477795e+00 8.57980e-13 1.32988e-10 3 4.549633315073017e-01 4.549633315036720e-01 3.62971e-12 1.32406e-10 ----------------------------------------------------------------------------------------------------- 22 Mo 1 9.934589357810239e+00 9.934589357811703e+00 1.46372e-12 4.30161e-10 2 9.335503442076741e+00 9.335503442130577e+00 5.38360e-11 1.27681e-10 3 -8.955643356709984e+00 -8.955643356671679e+00 3.83054e-11 2.77769e-10 ----------------------------------------------------------------------------------------------------- 23 Mo 1 2.737939925530086e+00 2.737939925495962e+00 3.41247e-11 8.95124e-11 2 -6.655332941692052e+00 -6.655332941688823e+00 3.22942e-12 3.32907e-10 3 5.735191670440867e+00 5.735191670468658e+00 2.77911e-11 1.52342e-09 * ----------------------------------------------------------------------------------------------------- 24 Mo 1 -7.282635310229595e+00 -7.282635310186369e+00 4.32259e-11 5.20108e-11 2 4.560034753235120e+00 4.560034753224864e+00 1.02567e-11 1.29392e-10 3 6.162844840598023e+00 6.162844840552986e+00 4.50369e-11 1.78680e-10 ----------------------------------------------------------------------------------------------------- 25 Mo 1 -3.451111530252791e+00 -3.451111530253051e+00 2.59348e-13 9.35141e-11 2 -2.660409494567520e+00 -2.660409494574418e+00 6.89804e-12 3.24443e-10 3 -2.877882936898389e+00 -2.877882936877479e+00 2.09104e-11 1.43279e-10 ----------------------------------------------------------------------------------------------------- 26 Mo 1 1.730243553445393e+00 1.730243553397392e+00 4.80014e-11 5.63425e-10 2 6.610143214665858e+00 6.610143214721291e+00 5.54330e-11 1.02082e-09 3 -5.107646980750618e+00 -5.107646980710152e+00 4.04663e-11 1.01688e-10 ----------------------------------------------------------------------------------------------------- 27 Mo 1 2.865449175754367e+00 2.865449175770868e+00 1.65010e-11 3.21515e-10 2 -5.436154525075467e+00 -5.436154525141943e+00 6.64766e-11 1.60657e-10 3 6.848332018800152e+00 6.848332018775128e+00 2.50235e-11 9.87638e-10 ----------------------------------------------------------------------------------------------------- 28 Mo 1 -2.387437187755321e+00 -2.387437187767523e+00 1.22018e-11 6.02869e-11 2 2.670924553590615e+00 2.670924553559487e+00 3.11275e-11 1.23722e-10 3 1.141918085486705e+00 1.141918085511866e+00 2.51610e-11 1.14431e-10 ----------------------------------------------------------------------------------------------------- 29 Mo 1 1.841805887747411e+01 1.841805887766434e+01 1.90234e-10 2.31687e-09 * 2 7.848605127914201e+00 7.848605127727389e+00 1.86812e-10 2.28040e-10 3 8.787059944156441e+00 8.787059944096949e+00 5.94920e-11 4.61139e-10 ----------------------------------------------------------------------------------------------------- 30 Mo 1 2.343583026434827e+00 2.343583026393858e+00 4.09690e-11 4.53437e-10 2 -1.712172150857536e+00 -1.712172150873767e+00 1.62308e-11 5.66036e-11 3 3.195211778825627e+00 3.195211778828517e+00 2.89013e-12 1.26667e-09 * ----------------------------------------------------------------------------------------------------- 31 Mo 1 -2.192310704654468e+00 -2.192310704611109e+00 4.33587e-11 9.76597e-11 2 2.167934325749615e-01 2.167934325785376e-01 3.57606e-12 2.33051e-11 3 -1.941925769843046e+00 -1.941925769834970e+00 8.07598e-12 2.38977e-10 ----------------------------------------------------------------------------------------------------- 32 Mo 1 9.467649084297802e-01 9.467649084806075e-01 5.08272e-11 2.07236e-10 2 -1.288991978449703e+00 -1.288991978456735e+00 7.03237e-12 1.44277e-10 3 -3.987890727254844e-01 -3.987890727192985e-01 6.18583e-12 5.15983e-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 = ----------------------- = 3.90983e-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 5.372079041642620e-01 5.372079041807785e-01 1.65165e-11 3.22178e-10 2 3.632032943319774e-01 3.632032943269491e-01 5.02831e-12 2.17824e-10 3 7.143379547494099e-01 7.143379547390214e-01 1.03885e-11 1.88761e-11 ----------------------------------------------------------------------------------------------------- 2 Mo 1 2.246344255620629e+00 2.246344255671082e+00 5.04525e-11 6.78528e-11 2 -2.728160887178221e+00 -2.728160887199486e+00 2.12657e-11 5.49436e-10 3 -5.124543333648223e-01 -5.124543333550570e-01 9.76530e-12 7.99767e-11 ----------------------------------------------------------------------------------------------------- 3 Cu 1 -7.496702030530845e-01 -7.496702030897764e-01 3.66919e-11 5.23713e-10 2 6.010952693066620e-01 6.010952692789986e-01 2.76634e-11 1.72459e-10 3 -1.016575182991397e+00 -1.016575182962777e+00 2.86204e-11 1.70720e-08 * ----------------------------------------------------------------------------------------------------- 4 Mo 1 -1.830033380562689e+00 -1.830033380555074e+00 7.61524e-12 2.59376e-10 2 -2.816129146221516e+00 -2.816129146209152e+00 1.23643e-11 3.36531e-11 3 1.921060952591158e+00 1.921060952586446e+00 4.71201e-12 5.37721e-11 ----------------------------------------------------------------------------------------------------- 5 Mo 1 -1.138646383470628e+00 -1.138646383467196e+00 3.43192e-12 2.39312e-09 * 2 6.267713752559710e-01 6.267713752561856e-01 2.14606e-13 6.36471e-11 3 -7.142781307931588e-01 -7.142781307888263e-01 4.33253e-12 5.73112e-11 ----------------------------------------------------------------------------------------------------- 6 Mo 1 -1.280228079872831e+00 -1.280228079897315e+00 2.44837e-11 8.11136e-11 2 1.914843097391338e-01 1.914843097489201e-01 9.78628e-12 4.06050e-11 3 9.430650265378507e-01 9.430650265128723e-01 2.49785e-11 1.45308e-10 ----------------------------------------------------------------------------------------------------- 7 Cu 1 1.925504196966274e+00 1.925504196980863e+00 1.45890e-11 3.39133e-10 2 -2.824817855085137e-01 -2.824817854545769e-01 5.39367e-11 3.67489e-10 3 6.308838227395516e-01 6.308838227425964e-01 3.04479e-12 1.99806e-10 ----------------------------------------------------------------------------------------------------- 8 Mo 1 5.271124471027031e-01 5.271124471861393e-01 8.34361e-11 8.59731e-10 2 2.254440449838056e+00 2.254440449855241e+00 1.71849e-11 8.64193e-11 3 2.249424129216934e-01 2.249424129377765e-01 1.60831e-11 7.29767e-10 ----------------------------------------------------------------------------------------------------- 9 Mo 1 -1.513634846639953e+00 -1.513634846630190e+00 9.76286e-12 6.22291e-11 2 3.875867200965733e+00 3.875867200971367e+00 5.63372e-12 4.41450e-09 * 3 -2.135509758244347e+00 -2.135509758255007e+00 1.06599e-11 8.31912e-12 ----------------------------------------------------------------------------------------------------- 10 Cu 1 2.020634994775901e+00 2.020634994862381e+00 8.64802e-11 2.81235e-10 2 -1.599114294486146e-01 -1.599114294496165e-01 1.00187e-12 2.60687e-10 3 -1.603473588686872e+00 -1.603473588693580e+00 6.70886e-12 9.32461e-11 ----------------------------------------------------------------------------------------------------- 11 Mo 1 -5.454549562084223e-01 -5.454549561884782e-01 1.99442e-11 4.26948e-10 2 -3.048008595651523e+00 -3.048008595626610e+00 2.49130e-11 2.78152e-10 3 -3.129786234415077e+00 -3.129786234295578e+00 1.19499e-10 6.94721e-10 ----------------------------------------------------------------------------------------------------- 12 Mo 1 -2.915631753107708e+00 -2.915631753107978e+00 2.70006e-13 8.62124e-11 2 1.806187761046714e-01 1.806187761106481e-01 5.97666e-12 2.76789e-10 3 2.116044955906398e+00 2.116044955886734e+00 1.96634e-11 4.51154e-10 ----------------------------------------------------------------------------------------------------- 13 Cu 1 9.144416841860153e-01 9.144416842265286e-01 4.05133e-11 8.74018e-10 2 7.559707563919060e-01 7.559707563662346e-01 2.56715e-11 5.29175e-10 3 4.705281280119920e-01 4.705281279701860e-01 4.18059e-11 2.03744e-10 ----------------------------------------------------------------------------------------------------- 14 Mo 1 -6.448786782487447e-01 -6.448786782931963e-01 4.44517e-11 2.62880e-10 2 5.126290962440713e-01 5.126290962624713e-01 1.84001e-11 1.27986e-10 3 -4.933158001940302e-01 -4.933158001677800e-01 2.62502e-11 2.96503e-10 ----------------------------------------------------------------------------------------------------- 15 Cu 1 -1.166127932472564e+00 -1.166127932519593e+00 4.70297e-11 2.59860e-10 2 -1.726362481696869e+00 -1.726362481651156e+00 4.57123e-11 2.26159e-10 3 5.461093218701264e-01 5.461093218847413e-01 1.46149e-11 2.32925e-10 ----------------------------------------------------------------------------------------------------- 16 Cu 1 2.006630738445048e+00 2.006630738483720e+00 3.86722e-11 2.32626e-10 2 5.606819920930646e-01 5.606819921142188e-01 2.11542e-11 1.67640e-10 3 -3.581492808518535e-01 -3.581492808556951e-01 3.84159e-12 2.29142e-09 * ----------------------------------------------------------------------------------------------------- 17 Cu 1 -2.939587499600448e-01 -2.939587499736498e-01 1.36050e-11 2.94661e-11 2 -5.863535907939330e-01 -5.863535907520157e-01 4.19174e-11 2.42058e-10 3 -1.080021867802916e-01 -1.080021867531329e-01 2.71587e-11 1.15207e-10 ----------------------------------------------------------------------------------------------------- 18 Mo 1 3.707746681006685e+00 3.707746681022997e+00 1.63127e-11 4.80783e-10 2 -9.786479086003177e-01 -9.786479086581636e-01 5.78460e-11 7.37894e-10 3 -1.776387684408848e+00 -1.776387684413285e+00 4.43623e-12 3.82589e-10 ----------------------------------------------------------------------------------------------------- 19 Cu 1 -1.250682105664916e+00 -1.250682105668770e+00 3.85314e-12 2.04335e-10 2 -3.539049434265191e-01 -3.539049434418871e-01 1.53679e-11 5.54928e-10 3 1.729382104328951e+00 1.729382104317124e+00 1.18272e-11 1.25206e-10 ----------------------------------------------------------------------------------------------------- 20 Cu 1 -3.204494337497843e+00 -3.204494337477934e+00 1.99085e-11 1.00599e-10 2 -4.767774042629948e+00 -4.767774042582972e+00 4.69758e-11 4.47992e-10 3 2.485774838125252e+00 2.485774838119962e+00 5.29043e-12 1.22046e-09 ----------------------------------------------------------------------------------------------------- 21 Mo 1 1.862604845251002e+00 1.862604845209630e+00 4.13716e-11 3.37643e-10 2 -9.009385391930569e-02 -9.009385392681925e-02 7.51356e-12 1.54138e-10 3 1.129063390227769e+00 1.129063390210041e+00 1.77276e-11 1.50323e-08 * ----------------------------------------------------------------------------------------------------- 22 Cu 1 -1.313802100550328e+00 -1.313802100542954e+00 7.37366e-12 6.92362e-11 2 -2.622585422626791e-01 -2.622585422583508e-01 4.32832e-12 2.18573e-11 3 1.899882635474069e-01 1.899882635475334e-01 1.26538e-13 1.01030e-09 ----------------------------------------------------------------------------------------------------- 23 Mo 1 -1.241814912693039e+00 -1.241814912796929e+00 1.03891e-10 3.24411e-10 2 1.285297054748442e+00 1.285297054778914e+00 3.04721e-11 1.62171e-10 3 -1.123655771042944e+00 -1.123655771049969e+00 7.02505e-12 9.66121e-11 ----------------------------------------------------------------------------------------------------- 24 Cu 1 7.955368598851100e-01 7.955368598153310e-01 6.97791e-11 2.99298e-10 2 -2.302399257859846e-01 -2.302399258034613e-01 1.74767e-11 6.36086e-10 3 -1.339148019393170e+00 -1.339148019380225e+00 1.29454e-11 5.16084e-09 * ----------------------------------------------------------------------------------------------------- 25 Mo 1 -1.794270444745920e+00 -1.794270444755365e+00 9.44445e-12 3.68797e-10 2 3.505319592641895e+00 3.505319592597866e+00 4.40292e-11 6.83807e-10 3 -1.857188451497945e+00 -1.857188451515144e+00 1.71989e-11 4.67532e-10 ----------------------------------------------------------------------------------------------------- 26 Cu 1 -4.507375621691274e-01 -4.507375621656590e-01 3.46845e-12 6.64513e-09 * 2 9.326105884104842e-01 9.326105884144054e-01 3.92120e-12 3.13607e-09 * 3 2.138320096698084e+00 2.138320096677885e+00 2.01994e-11 2.34053e-11 ----------------------------------------------------------------------------------------------------- 27 Mo 1 2.886006194403194e+00 2.886006194392487e+00 1.07074e-11 2.32197e-10 2 4.570220365348441e+00 4.570220365306632e+00 4.18092e-11 2.71799e-10 3 1.809668696269391e+00 1.809668696242591e+00 2.67997e-11 3.80788e-10 ----------------------------------------------------------------------------------------------------- 28 Cu 1 8.451370078311964e-01 8.451370077644946e-01 6.67018e-11 9.95038e-11 2 -8.248546014656999e-01 -8.248546014678129e-01 2.11298e-12 2.89689e-10 3 -8.308776318345306e-01 -8.308776318567124e-01 2.21818e-11 1.61552e-10 ----------------------------------------------------------------------------------------------------- 29 Cu 1 3.159829330683002e+00 3.159829330655242e+00 2.77600e-11 7.80697e-10 2 1.499332256814993e-01 1.499332256803251e-01 1.17417e-12 5.25400e-10 3 1.307662986184656e+00 1.307662985976684e+00 2.07972e-10 2.88659e-10 ----------------------------------------------------------------------------------------------------- 30 Mo 1 -1.201159549586819e+00 -1.201159549555537e+00 3.12823e-11 8.26443e-09 * 2 9.764520669129867e-02 9.764520666605786e-02 2.52408e-11 7.89849e-09 * 3 4.347912566931226e-01 4.347912566622370e-01 3.08856e-11 1.74940e-08 * ----------------------------------------------------------------------------------------------------- 31 Cu 1 -4.354438031427006e-01 -4.354438031350364e-01 7.66420e-12 1.58582e-09 2 -8.365574081579509e-01 -8.365574080774245e-01 8.05264e-11 8.42732e-10 3 -4.624616758329969e-01 -4.624616758378073e-01 4.81043e-12 4.29464e-10 ----------------------------------------------------------------------------------------------------- 32 Mo 1 -4.640673606736565e-01 -4.640673607952377e-01 1.21581e-10 6.38332e-10 2 -7.720494110457098e-01 -7.720494110290836e-01 1.66261e-11 3.52804e-10 3 -1.330360477070529e+00 -1.330360477045501e+00 2.50280e-11 9.28071e-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 = 32, direction = 1: |F_model - F_numer| error = ----------------------- = 2.61991e-10 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 5.29819e-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 5.29819e-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.