!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_SamolyukBelandStocks_2016_NiPd__MO_532072268679_000 Supported species : Ni Pd 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 = Ni | a0 = 3.520024299621582 | (Configuration in file "config-Ni.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ni 1 1.332524461493469e-01 1.332524458083061e-01 3.41041e-10 7.65839e-10 2 -1.923475860640413e-01 -1.923475860044133e-01 5.96280e-11 5.48743e-10 3 -6.924697337188688e-01 -6.924697337841980e-01 6.53292e-11 1.84328e-09 ----------------------------------------------------------------------------------------------------- 2 Ni 1 -7.363101455810569e-01 -7.363101457759063e-01 1.94849e-10 1.19743e-09 2 1.335130720794352e+00 1.335130721077994e+00 2.83642e-10 4.02013e-09 3 8.101878159121015e-01 8.101878163667420e-01 4.54640e-10 7.85587e-10 ----------------------------------------------------------------------------------------------------- 3 Ni 1 7.521202085584878e-01 7.521202085446310e-01 1.38568e-11 7.67036e-10 2 9.315490329146513e-01 9.315490323687856e-01 5.45866e-10 1.31902e-09 3 1.516893700590972e+00 1.516893700526221e+00 6.47518e-11 4.07580e-10 ----------------------------------------------------------------------------------------------------- 4 Ni 1 1.291538856860680e+00 1.291538856676448e+00 1.84232e-10 9.46107e-10 2 7.026168144307223e-01 7.026168143963146e-01 3.44077e-11 1.19913e-09 3 1.596359441582424e+00 1.596359441374015e+00 2.08410e-10 4.76792e-10 ----------------------------------------------------------------------------------------------------- 5 Ni 1 6.122687411165570e-01 6.122687411932833e-01 7.67263e-11 1.21418e-09 2 -2.797492135020128e-02 -2.797492132505582e-02 2.51455e-11 2.24281e-09 3 -1.689098747803626e-01 -1.689098747112585e-01 6.91041e-11 8.06852e-10 ----------------------------------------------------------------------------------------------------- 6 Ni 1 -1.074329732836454e+00 -1.074329733156209e+00 3.19755e-10 6.63734e-10 2 8.328118454296753e-01 8.328118453767754e-01 5.28999e-11 3.45759e-09 3 9.574943556644412e-01 9.574943545258994e-01 1.13854e-09 5.57467e-10 ----------------------------------------------------------------------------------------------------- 7 Ni 1 1.438962616432103e+00 1.438962616686948e+00 2.54845e-10 2.11503e-09 2 -2.905901211142568e+00 -2.905901211569304e+00 4.26736e-10 7.96538e-10 3 -3.355723975350267e+00 -3.355723973807189e+00 1.54308e-09 1.93322e-09 ----------------------------------------------------------------------------------------------------- 8 Ni 1 -2.886846252287318e+00 -2.886846251673368e+00 6.13950e-10 1.29822e-09 2 -1.154470642724178e+00 -1.154470643097586e+00 3.73407e-10 1.40057e-09 3 -6.991569077819394e-01 -6.991569079152488e-01 1.33309e-10 3.16102e-09 ----------------------------------------------------------------------------------------------------- 9 Ni 1 2.641569993417641e-01 2.641569993334862e-01 8.27782e-12 1.04784e-09 2 -3.080942003363360e+00 -3.080942003371506e+00 8.14593e-12 1.44732e-09 3 -3.298879807533413e+00 -3.298879807557491e+00 2.40776e-11 8.41650e-10 ----------------------------------------------------------------------------------------------------- 10 Ni 1 -1.212143616241503e+00 -1.212143615989524e+00 2.51980e-10 1.25453e-09 2 8.249471800917210e-01 8.249471801121380e-01 2.04170e-11 8.02636e-10 3 -1.318647947595621e+00 -1.318647947843729e+00 2.48108e-10 7.16389e-10 ----------------------------------------------------------------------------------------------------- 11 Ni 1 -7.700041262160973e-01 -7.700041258811045e-01 3.34993e-10 7.33676e-10 2 -1.863283953242907e+00 -1.863283952955708e+00 2.87199e-10 1.47074e-09 3 2.482729550197646e+00 2.482729550377153e+00 1.79507e-10 1.63153e-09 ----------------------------------------------------------------------------------------------------- 12 Ni 1 5.019650253151760e-01 5.019650257195671e-01 4.04391e-10 2.71319e-09 2 2.565311149909988e+00 2.565311149831287e+00 7.87006e-11 3.20403e-10 3 3.234657032746120e+00 3.234657032833351e+00 8.72311e-11 1.40380e-09 ----------------------------------------------------------------------------------------------------- 13 Ni 1 -1.550522635149671e+00 -1.550522635229546e+00 7.98746e-11 1.46057e-09 2 -2.334019279371445e+00 -2.334019279359220e+00 1.22244e-11 2.57125e-09 3 -3.997314425812956e+00 -3.997314425542298e+00 2.70658e-10 9.57824e-10 ----------------------------------------------------------------------------------------------------- 14 Ni 1 1.851966295726578e-01 1.851966295322898e-01 4.03679e-11 1.53408e-09 2 9.828491870975776e-01 9.828491869390448e-01 1.58533e-10 1.86200e-09 3 -6.494865553503337e-02 -6.494865610082678e-02 5.65793e-10 8.76758e-10 ----------------------------------------------------------------------------------------------------- 15 Ni 1 3.685544720124255e+00 3.685544720055124e+00 6.91314e-11 1.14177e-09 2 -1.714498778712721e+00 -1.714498778896575e+00 1.83854e-10 4.13961e-09 3 1.869612710642033e+00 1.869612711324578e+00 6.82545e-10 2.12195e-09 ----------------------------------------------------------------------------------------------------- 16 Ni 1 1.272575978881509e+00 1.272575978839443e+00 4.20661e-11 1.31209e-09 2 2.495839594832459e+00 2.495839594440409e+00 3.92049e-10 2.25411e-09 3 1.290326339802016e+00 1.290326339434501e+00 3.67515e-10 2.40874e-09 ----------------------------------------------------------------------------------------------------- 17 Ni 1 -9.571974241647386e-01 -9.571974241715783e-01 6.83964e-12 1.58677e-09 2 3.370398385267218e-01 3.370398383916214e-01 1.35100e-10 1.81301e-09 3 -1.304835953378688e+00 -1.304835953563130e+00 1.84442e-10 6.88626e-10 ----------------------------------------------------------------------------------------------------- 18 Ni 1 7.305956281788638e-01 7.305956282263648e-01 4.75010e-11 2.98486e-09 2 2.101106926132705e+00 2.101106926421949e+00 2.89244e-10 3.98791e-10 3 -2.331573650195594e+00 -2.331573650052912e+00 1.42683e-10 1.20980e-09 ----------------------------------------------------------------------------------------------------- 19 Ni 1 1.506936374732417e+00 1.506936374270972e+00 4.61445e-10 3.32558e-09 2 -7.590525583788361e-01 -7.590525577559536e-01 6.22883e-10 1.81251e-09 3 1.186087550362394e+00 1.186087550105563e+00 2.56831e-10 3.78265e-10 ----------------------------------------------------------------------------------------------------- 20 Ni 1 3.878647847575735e-01 3.878647849184481e-01 1.60875e-10 4.46770e-10 2 1.055158559560220e+00 1.055158559732937e+00 1.72717e-10 2.16277e-09 3 -5.674136025443255e-01 -5.674136026298666e-01 8.55411e-11 1.01849e-09 ----------------------------------------------------------------------------------------------------- 21 Ni 1 -2.820127376948444e+00 -2.820127378088621e+00 1.14018e-09 1.13926e-09 2 9.266874491747623e-04 9.266869977049653e-04 4.51470e-10 9.02776e-10 3 1.283324260504479e+00 1.283324260112894e+00 3.91586e-10 2.84436e-09 ----------------------------------------------------------------------------------------------------- 22 Ni 1 8.028110153863689e-01 8.028110153972097e-01 1.08408e-11 5.76749e-10 2 3.537100568101154e+00 3.537100568136432e+00 3.52784e-11 1.55350e-09 3 2.212051489382679e+00 2.212051489704324e+00 3.21644e-10 4.40471e-09 ----------------------------------------------------------------------------------------------------- 23 Ni 1 -2.061978171635563e-01 -2.061978172893500e-01 1.25794e-10 9.37982e-10 2 2.568551944345216e-01 2.568551946482066e-01 2.13685e-10 2.15437e-09 3 3.049794131195097e-01 3.049794127146155e-01 4.04894e-10 8.29437e-10 ----------------------------------------------------------------------------------------------------- 24 Ni 1 8.337232193001874e-02 8.337232147903303e-02 4.50986e-10 2.19555e-09 2 5.326410003297197e-01 5.326410000293871e-01 3.00333e-10 1.59183e-09 3 -9.905375372279613e-01 -9.905375369237197e-01 3.04242e-10 8.49790e-10 ----------------------------------------------------------------------------------------------------- 25 Ni 1 -1.020451170907820e+00 -1.020451170963125e+00 5.53055e-11 1.27213e-09 2 -1.864332233022886e+00 -1.864332233028428e+00 5.54268e-12 9.36672e-10 3 -1.684749778039083e+00 -1.684749777918495e+00 1.20588e-10 7.52969e-10 ----------------------------------------------------------------------------------------------------- 26 Ni 1 -1.453234183041970e+00 -1.453234183330469e+00 2.88499e-10 1.53714e-09 2 1.596216264927524e+00 1.596216264833355e+00 9.41698e-11 1.45873e-09 3 -2.165812245118795e+00 -2.165812245288857e+00 1.70061e-10 1.33864e-09 ----------------------------------------------------------------------------------------------------- 27 Ni 1 2.933703067146557e+00 2.933703067167736e+00 2.11786e-11 1.12654e-09 2 -5.236780261609242e+00 -5.236780261354696e+00 2.54547e-10 2.84542e-09 3 1.391762189825468e+00 1.391762189843661e+00 1.81932e-11 7.97274e-10 ----------------------------------------------------------------------------------------------------- 28 Ni 1 -2.233495661495084e+00 -2.233495661096579e+00 3.98505e-10 1.89989e-09 2 2.596720919699576e+00 2.596720919459497e+00 2.40079e-10 9.09467e-10 3 2.819226026684326e-01 2.819226028136381e-01 1.45206e-10 1.25044e-09 ----------------------------------------------------------------------------------------------------- 29 Ni 1 -1.687346570929644e+00 -1.687346571064815e+00 1.35172e-10 3.98531e-09 2 -1.868630776454518e+00 -1.868630776465069e+00 1.05516e-11 1.67555e-09 3 3.860516738380850e-01 3.860516736021055e-01 2.35980e-10 9.91731e-10 ----------------------------------------------------------------------------------------------------- 30 Ni 1 -4.572020751472876e-01 -4.572020751817403e-01 3.44527e-11 3.12185e-09 2 1.000987308734966e+00 1.000987308747024e+00 1.20575e-11 1.81606e-09 3 -1.573174794180840e-01 -1.573174793370594e-01 8.10247e-11 2.51844e-09 ----------------------------------------------------------------------------------------------------- 31 Ni 1 1.310805523919935e+00 1.310805524009870e+00 8.99352e-11 5.89398e-10 2 -1.812720672154915e+00 -1.812720672046151e+00 1.08764e-10 1.80107e-09 3 9.556447443250019e-01 9.556447439307216e-01 3.94280e-10 1.84633e-09 ----------------------------------------------------------------------------------------------------- 32 Ni 1 1.171737849706375e+00 1.171737849719346e+00 1.29703e-11 4.57266e-10 2 1.129146084194390e+00 1.129146083936691e+00 2.57699e-10 2.66545e-10 3 1.038206702867191e+00 1.038206702831987e+00 3.52036e-11 1.70941e-09 ----------------------------------------------------------------------------------------------------- Maximum error obtained for particle = 21, direction = 2: |F_model - F_numer| error = ----------------------- = 4.87187e-07 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 = Pd | a0 = 3.8733654022216797 | (Configuration in file "config-Pd.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Pd 1 8.256177939588185e-01 8.256177942729652e-01 3.14147e-10 2.55659e-09 2 7.443015382833694e-01 7.443015384098701e-01 1.26501e-10 8.52743e-10 3 9.396836958713053e-01 9.396836960139235e-01 1.42618e-10 9.47877e-10 ----------------------------------------------------------------------------------------------------- 2 Pd 1 -7.501436558188956e-01 -7.501436553339075e-01 4.84988e-10 9.99614e-10 2 1.535478660860057e-01 1.535478666282943e-01 5.42289e-10 1.51004e-09 3 6.394712609160206e-01 6.394712608994785e-01 1.65421e-11 2.03415e-09 ----------------------------------------------------------------------------------------------------- 3 Pd 1 -8.028945889811758e-01 -8.028945886777186e-01 3.03457e-10 5.42676e-09 2 7.833803990383991e-01 7.833803989182270e-01 1.20172e-10 1.46891e-10 3 -6.017991025537751e-01 -6.017991021166409e-01 4.37134e-10 2.27865e-09 ----------------------------------------------------------------------------------------------------- 4 Pd 1 9.863742695618499e-01 9.863742696106171e-01 4.87672e-11 7.40448e-10 2 4.414014387417241e-01 4.414014383915278e-01 3.50196e-10 6.87803e-11 3 -1.102259303338365e+00 -1.102259303609445e+00 2.71080e-10 9.72247e-11 ----------------------------------------------------------------------------------------------------- 5 Pd 1 2.540453557999008e-01 2.540453566081821e-01 8.08281e-10 1.08600e-09 2 4.189706327632099e-01 4.189706323146637e-01 4.48546e-10 1.41293e-09 3 5.378446916902619e-01 5.378446914925109e-01 1.97751e-10 1.04746e-09 ----------------------------------------------------------------------------------------------------- 6 Pd 1 -5.091570200644585e-01 -5.091570200272086e-01 3.72499e-11 3.89755e-09 2 -4.020662853287979e-01 -4.020662854032999e-01 7.45020e-11 1.57242e-09 3 8.073488369663306e-01 8.073488365859193e-01 3.80411e-10 1.41055e-09 ----------------------------------------------------------------------------------------------------- 7 Pd 1 -1.136923931881882e+00 -1.136923931821721e+00 6.01617e-11 1.11974e-10 2 7.978081551051561e-01 7.978081550281747e-01 7.69814e-11 4.19904e-10 3 -2.738170662390661e-01 -2.738170659800025e-01 2.59064e-10 2.14777e-09 ----------------------------------------------------------------------------------------------------- 8 Pd 1 -1.385848492893184e-01 -1.385848490448851e-01 2.44433e-10 2.99853e-09 2 5.903588226454350e-01 5.903588228011752e-01 1.55740e-10 3.50824e-10 3 -2.634275014025821e-01 -2.634275005645793e-01 8.38003e-10 1.26624e-09 ----------------------------------------------------------------------------------------------------- 9 Pd 1 3.060310748850160e-01 3.060310761044980e-01 1.21948e-09 3.35255e-09 2 -5.278637388596288e-01 -5.278637390627022e-01 2.03073e-10 2.87201e-09 3 -9.072859550390189e-02 -9.072859427180709e-02 1.23209e-09 2.12320e-09 ----------------------------------------------------------------------------------------------------- 10 Pd 1 -7.605620889770397e-01 -7.605620889095489e-01 6.74908e-11 1.17980e-09 2 1.631163004201500e+00 1.631163004095070e+00 1.06430e-10 6.33872e-09 3 -4.005151630010299e-01 -4.005151633341477e-01 3.33118e-10 8.68932e-09 * ----------------------------------------------------------------------------------------------------- 11 Pd 1 9.378912770344222e-01 9.378912765458250e-01 4.88597e-10 5.15272e-09 2 -2.476144055648522e+00 -2.476144055588028e+00 6.04943e-11 3.61503e-09 3 1.845177269245541e+00 1.845177269187888e+00 5.76530e-11 7.88414e-10 ----------------------------------------------------------------------------------------------------- 12 Pd 1 -4.952291949976243e-01 -4.952291950305522e-01 3.29279e-11 1.08285e-09 2 5.715393883681330e-01 5.715393888823936e-01 5.14261e-10 3.96348e-09 3 5.333945235951862e-01 5.333945237509028e-01 1.55717e-10 1.16080e-10 ----------------------------------------------------------------------------------------------------- 13 Pd 1 1.320132509150375e+00 1.320132509027350e+00 1.23026e-10 2.56121e-09 2 -8.656081221944401e-01 -8.656081227107383e-01 5.16298e-10 9.57324e-10 3 -6.396097551780837e-01 -6.396097553667827e-01 1.88699e-10 1.00118e-09 ----------------------------------------------------------------------------------------------------- 14 Pd 1 -8.335089528970019e-01 -8.335089527093165e-01 1.87685e-10 4.94130e-10 2 -5.872497472202917e-01 -5.872497472214339e-01 1.14220e-12 1.12577e-09 3 4.643145095531153e-01 4.643145096188722e-01 6.57568e-11 2.61149e-09 ----------------------------------------------------------------------------------------------------- 15 Pd 1 1.226165456241129e+00 1.226165456324142e+00 8.30136e-11 1.47399e-09 2 -8.806806610976604e-01 -8.806806611764789e-01 7.88185e-11 8.01294e-10 3 -2.330006190939782e-01 -2.330006191146641e-01 2.06859e-11 2.15243e-09 ----------------------------------------------------------------------------------------------------- 16 Pd 1 -6.856257844966505e-01 -6.856257842716056e-01 2.25045e-10 1.11882e-09 2 2.105659788777636e-01 2.105659788055187e-01 7.22448e-11 7.58493e-10 3 -9.389422888404613e-01 -9.389422887797718e-01 6.06895e-11 1.94477e-09 ----------------------------------------------------------------------------------------------------- 17 Pd 1 6.091223330067106e-01 6.091223326853888e-01 3.21322e-10 1.80045e-09 2 -2.479122756381887e-01 -2.479122757524279e-01 1.14239e-10 3.51471e-10 3 7.331898239053076e-01 7.331898243537233e-01 4.48416e-10 5.80640e-10 ----------------------------------------------------------------------------------------------------- 18 Pd 1 -1.911608485529391e-01 -1.911608490429641e-01 4.90025e-10 2.03152e-09 2 4.455171304739965e-01 4.455171303107113e-01 1.63285e-10 4.88634e-09 3 -5.795673976799713e-01 -5.795673971319688e-01 5.48003e-10 1.01844e-09 ----------------------------------------------------------------------------------------------------- 19 Pd 1 -3.335206400766040e-01 -3.335206408054601e-01 7.28856e-10 2.00988e-09 2 9.104917886872980e-01 9.104917881981092e-01 4.89189e-10 2.08796e-09 3 -2.825286026960580e-01 -2.825286026158581e-01 8.01999e-11 1.28017e-09 ----------------------------------------------------------------------------------------------------- 20 Pd 1 2.266575498729177e-01 2.266575498283185e-01 4.45992e-11 3.94881e-10 2 -7.234049199630663e-01 -7.234049204225247e-01 4.59458e-10 1.49750e-09 3 -1.802827169518285e-01 -1.802827171421235e-01 1.90295e-10 2.71771e-09 ----------------------------------------------------------------------------------------------------- 21 Pd 1 2.355386985283972e-01 2.355386987138355e-01 1.85438e-10 2.65593e-09 2 -1.599478878268112e+00 -1.599478878032439e+00 2.35673e-10 4.95875e-10 3 9.861855628653717e-01 9.861855627490028e-01 1.16369e-10 1.13679e-09 ----------------------------------------------------------------------------------------------------- 22 Pd 1 1.828195391050350e+00 1.828195390852580e+00 1.97770e-10 3.25397e-09 2 7.450144367443918e-01 7.450144373797836e-01 6.35392e-10 3.76329e-09 3 6.857308806536787e-01 6.857308807595599e-01 1.05881e-10 1.34156e-09 ----------------------------------------------------------------------------------------------------- 23 Pd 1 -9.641793799930349e-01 -9.641793801646744e-01 1.71639e-10 1.32546e-09 2 9.623580234862368e-01 9.623580237015310e-01 2.15294e-10 3.39496e-10 3 -8.777730963884137e-01 -8.777730963104550e-01 7.79588e-11 7.21376e-10 ----------------------------------------------------------------------------------------------------- 24 Pd 1 -1.423474338925058e+00 -1.423474339251985e+00 3.26928e-10 1.28395e-09 2 -1.690356198890541e+00 -1.690356198966666e+00 7.61256e-11 1.21209e-09 3 -7.323547106713603e-01 -7.323547102569311e-01 4.14429e-10 2.55475e-09 ----------------------------------------------------------------------------------------------------- 25 Pd 1 5.038681895080507e-01 5.038681892396696e-01 2.68381e-10 5.18431e-10 2 7.727489305835467e-01 7.727489306759150e-01 9.23683e-11 1.24000e-09 3 -7.075897994318948e-01 -7.075897995247505e-01 9.28557e-11 6.81250e-10 ----------------------------------------------------------------------------------------------------- 26 Pd 1 -4.063376400840963e-01 -4.063376406715727e-01 5.87476e-10 4.73140e-09 2 -5.777397506573562e-01 -5.777397500441368e-01 6.13219e-10 1.90189e-09 3 1.289913704970722e+00 1.289913704640803e+00 3.29919e-10 1.38727e-09 ----------------------------------------------------------------------------------------------------- 27 Pd 1 9.915025887331246e-01 9.915025882631709e-01 4.69954e-10 8.99769e-10 2 6.696668646417057e-01 6.696668641274515e-01 5.14254e-10 2.22788e-09 3 -6.098435210686324e-01 -6.098435213493636e-01 2.80731e-10 5.34357e-09 ----------------------------------------------------------------------------------------------------- 28 Pd 1 6.812338960402813e-01 6.812338963576287e-01 3.17347e-10 1.97099e-09 2 -6.381132928397937e-01 -6.381132933230752e-01 4.83282e-10 1.07502e-09 3 -7.207832563809787e-01 -7.207832563558934e-01 2.50854e-11 2.46691e-09 ----------------------------------------------------------------------------------------------------- 29 Pd 1 -1.348867455700720e+00 -1.348867455458056e+00 2.42663e-10 2.13197e-09 2 8.337528945867937e-01 8.337528939988710e-01 5.87923e-10 4.66329e-09 3 1.143000569536515e+00 1.143000569039293e+00 4.97222e-10 1.07687e-09 ----------------------------------------------------------------------------------------------------- 30 Pd 1 -2.941392284918056e-01 -2.941392284595131e-01 3.22926e-11 6.46187e-10 2 -5.078510267211005e-01 -5.078510271651411e-01 4.44041e-10 1.89127e-09 3 5.660690627744376e-01 5.660690632490106e-01 4.74573e-10 1.44333e-09 ----------------------------------------------------------------------------------------------------- 31 Pd 1 3.454830857411192e-01 3.454830862617742e-01 5.20655e-10 5.20465e-10 2 1.315598613308062e+00 1.315598612958963e+00 3.49099e-10 8.67758e-10 3 -9.090581338195609e-01 -9.090581340374041e-01 2.17843e-10 8.37086e-10 ----------------------------------------------------------------------------------------------------- 32 Pd 1 -2.035498698841577e-01 -2.035498697863519e-01 9.78058e-11 6.16234e-10 2 -1.273716953295228e+00 -1.273716953463967e+00 1.68738e-10 7.07108e-10 3 -1.027443762303852e+00 -1.027443762474607e+00 1.70755e-10 1.47688e-09 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 9, direction = 3: |F_model - F_numer| error = ----------------------- = 1.35800e-08 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MIXED STRUCTURE -- Species = Ni Pd | a0 = 3.717023259972939 | (Configuration in file "config-NiPd.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ni 1 8.034765114521513e-01 8.034765115688982e-01 1.16747e-10 7.23932e-10 2 -9.712410849740258e-01 -9.712410849700949e-01 3.93097e-12 1.27495e-09 3 -5.896614111399707e-01 -5.896614108596394e-01 2.80331e-10 2.81521e-10 ----------------------------------------------------------------------------------------------------- 2 Ni 1 -1.171691997840874e+00 -1.171691997808847e+00 3.20270e-11 4.13416e-10 2 1.177166534328424e+00 1.177166534320892e+00 7.53242e-12 1.65129e-09 3 4.409795871488427e-01 4.409795871462728e-01 2.56994e-12 3.79231e-09 ----------------------------------------------------------------------------------------------------- 3 Pd 1 -3.957365823199043e+00 -3.957365823137017e+00 6.20259e-11 1.52683e-09 2 -2.424035530783998e+00 -2.424035529805786e+00 9.78212e-10 2.41062e-09 3 -1.666258007802436e+00 -1.666258008021606e+00 2.19170e-10 1.80111e-09 ----------------------------------------------------------------------------------------------------- 4 Ni 1 1.011393270048899e+00 1.011393270006736e+00 4.21629e-11 1.07344e-09 2 1.755169588944825e+00 1.755169588737374e+00 2.07450e-10 6.97290e-10 3 1.401376280096591e+00 1.401376280108088e+00 1.14975e-11 1.28378e-09 ----------------------------------------------------------------------------------------------------- 5 Pd 1 -4.611647636713371e-01 -4.611647637815723e-01 1.10235e-10 1.48122e-09 2 -1.053708361924449e+00 -1.053708361068642e+00 8.55807e-10 1.07421e-09 3 -1.515807285050385e+00 -1.515807283776679e+00 1.27371e-09 3.96368e-09 ----------------------------------------------------------------------------------------------------- 6 Pd 1 4.333381688690378e-01 4.333381690180506e-01 1.49013e-10 2.66544e-09 2 3.926833527721923e+00 3.926833526955829e+00 7.66094e-10 5.67895e-09 3 -2.482137206877635e+00 -2.482137206777034e+00 1.00601e-10 3.97976e-09 ----------------------------------------------------------------------------------------------------- 7 Pd 1 1.031108329102388e+00 1.031108329173730e+00 7.13420e-11 1.12040e-09 2 -3.271003961515317e+00 -3.271003961960702e+00 4.45384e-10 1.08534e-09 3 3.906156942929584e+00 3.906156942763809e+00 1.65775e-10 3.23901e-09 ----------------------------------------------------------------------------------------------------- 8 Pd 1 1.734338122115043e+00 1.734338121999887e+00 1.15157e-10 1.54463e-09 2 5.419202815438369e+00 5.419202815772690e+00 3.34321e-10 1.25342e-09 3 -4.096036970935840e-01 -4.096036971187960e-01 2.52120e-11 9.09922e-10 ----------------------------------------------------------------------------------------------------- 9 Pd 1 9.222895027274307e-01 9.222895020748321e-01 6.52599e-10 1.90671e-09 2 -5.724479795556331e-01 -5.724479798384066e-01 2.82773e-10 1.23683e-09 3 1.335267663615123e+00 1.335267663613194e+00 1.92912e-12 1.60032e-09 ----------------------------------------------------------------------------------------------------- 10 Pd 1 1.978160786304705e-01 1.978160785130914e-01 1.17379e-10 5.95732e-10 2 1.385599855835909e+00 1.385599855966966e+00 1.31057e-10 5.48351e-10 3 -1.044672602694123e+00 -1.044672602493001e+00 2.01122e-10 7.96692e-10 ----------------------------------------------------------------------------------------------------- 11 Ni 1 -2.711659531444847e-01 -2.711659534855051e-01 3.41020e-10 2.42613e-09 2 -2.505154172849890e+00 -2.505154172243284e+00 6.06606e-10 3.46871e-09 3 2.625734683205090e+00 2.625734682691148e+00 5.13942e-10 2.23330e-09 ----------------------------------------------------------------------------------------------------- 12 Pd 1 8.603086973629588e-01 8.603086973515478e-01 1.14110e-11 1.95421e-09 2 -1.297461554834603e+00 -1.297461554503663e+00 3.30940e-10 6.11672e-10 3 2.887607499431046e-01 2.887607499392172e-01 3.88739e-12 2.11923e-09 ----------------------------------------------------------------------------------------------------- 13 Ni 1 9.752071271836191e-02 9.752071251326774e-02 2.05094e-10 1.61038e-09 2 -3.771087445239611e-01 -3.771087445406740e-01 1.67129e-11 1.08111e-09 3 1.126015598965769e+00 1.126015598691187e+00 2.74583e-10 3.03562e-09 ----------------------------------------------------------------------------------------------------- 14 Ni 1 -3.777965265346639e-01 -3.777965262287547e-01 3.05909e-10 1.07219e-09 2 1.440923498530105e+00 1.440923498543780e+00 1.36753e-11 1.13902e-09 3 -1.943027918329025e+00 -1.943027918201956e+00 1.27069e-10 2.70234e-09 ----------------------------------------------------------------------------------------------------- 15 Pd 1 1.590376186874176e+00 1.590376186865031e+00 9.14513e-12 1.67789e-09 2 -4.481674347262560e+00 -4.481674346529718e+00 7.32842e-10 2.29033e-09 3 1.290526287144864e+00 1.290526287307999e+00 1.63135e-10 1.58693e-09 ----------------------------------------------------------------------------------------------------- 16 Ni 1 -3.922177808097275e+00 -3.922177808220858e+00 1.23583e-10 1.46125e-09 2 1.888097523858801e+00 1.888097523847414e+00 1.13864e-11 7.91301e-10 3 -1.965187365786772e+00 -1.965187365332050e+00 4.54722e-10 1.13908e-09 ----------------------------------------------------------------------------------------------------- 17 Ni 1 8.170651359339069e-01 8.170651362909040e-01 3.56997e-10 2.25245e-09 2 7.798514427501502e-01 7.798514430327296e-01 2.82579e-10 6.16355e-09 3 -3.454932662157178e-01 -3.454932661011593e-01 1.14559e-10 5.58306e-09 ----------------------------------------------------------------------------------------------------- 18 Pd 1 -1.184897783001353e+00 -1.184897783087369e+00 8.60163e-11 2.15700e-09 2 1.992966288926017e+00 1.992966288751452e+00 1.74565e-10 2.12971e-09 3 1.708032578619633e+00 1.708032578335586e+00 2.84047e-10 1.63700e-09 ----------------------------------------------------------------------------------------------------- 19 Ni 1 -4.515186645677359e-02 -4.515186643451168e-02 2.22619e-11 1.20284e-09 2 7.083110517076646e-01 7.083110519760283e-01 2.68364e-10 8.23571e-10 3 -1.111638136262663e+00 -1.111638136240468e+00 2.21947e-11 8.47028e-10 ----------------------------------------------------------------------------------------------------- 20 Ni 1 6.153070159676364e-01 6.153070159353125e-01 3.23239e-11 2.60986e-09 2 -5.837116291069147e-01 -5.837116292043587e-01 9.74441e-11 7.07227e-09 * 3 -4.322803621023057e-01 -4.322803622572798e-01 1.54974e-10 1.32556e-09 ----------------------------------------------------------------------------------------------------- 21 Ni 1 1.917954180502083e+00 1.917954180553183e+00 5.11000e-11 1.41276e-09 2 -9.389260060458399e-01 -9.389260061208116e-01 7.49717e-11 1.68058e-09 3 2.551435333179179e+00 2.551435333194249e+00 1.50702e-11 1.35652e-09 ----------------------------------------------------------------------------------------------------- 22 Pd 1 1.345481699485412e+00 1.345481699452565e+00 3.28473e-11 4.29254e-09 2 -8.079095879829805e-01 -8.079095877321016e-01 2.50879e-10 2.09687e-09 3 -3.223687909492022e+00 -3.223687909408264e+00 8.37579e-11 1.45502e-09 ----------------------------------------------------------------------------------------------------- 23 Pd 1 8.506117560321310e-01 8.506117558400416e-01 1.92089e-10 1.72120e-09 2 -1.186454355626015e+00 -1.186454355394887e+00 2.31128e-10 7.21137e-10 3 -3.833854953705452e-01 -3.833854956277635e-01 2.57218e-10 6.12005e-10 ----------------------------------------------------------------------------------------------------- 24 Ni 1 -3.830442682871153e+00 -3.830442683575911e+00 7.04758e-10 8.45783e-10 2 1.415857431389288e+00 1.415857431522214e+00 1.32927e-10 1.42126e-10 3 1.187390401651641e+00 1.187390401596864e+00 5.47773e-11 1.02946e-09 ----------------------------------------------------------------------------------------------------- 25 Ni 1 5.453134211252907e-01 5.453134211278741e-01 2.58338e-12 3.28433e-09 2 -2.298184290323939e+00 -2.298184289916825e+00 4.07113e-10 5.35048e-10 3 -3.326902360949151e+00 -3.326902360673908e+00 2.75243e-10 1.54719e-09 ----------------------------------------------------------------------------------------------------- 26 Pd 1 6.803219954964498e-01 6.803219959686336e-01 4.72184e-10 3.71612e-10 2 -5.951525880635306e-01 -5.951525882669833e-01 2.03453e-10 1.17463e-09 3 -1.427955559774807e+00 -1.427955559550415e+00 2.24392e-10 1.55126e-09 ----------------------------------------------------------------------------------------------------- 27 Pd 1 1.299186200163801e+00 1.299186200158138e+00 5.66303e-12 1.86624e-09 2 -1.084062755259907e+00 -1.084062754827453e+00 4.32454e-10 5.92540e-09 3 -1.072062740945718e-01 -1.072062742541330e-01 1.59561e-10 1.26635e-09 ----------------------------------------------------------------------------------------------------- 28 Ni 1 -7.457529609540627e-01 -7.457529609151285e-01 3.89342e-11 8.83247e-10 2 2.627456384497477e+00 2.627456384523783e+00 2.63052e-11 4.31515e-09 3 1.445426541710669e+00 1.445426541771403e+00 6.07336e-11 7.16400e-09 * ----------------------------------------------------------------------------------------------------- 29 Pd 1 -3.140669209965728e+00 -3.140669209937091e+00 2.86375e-11 1.56337e-09 2 -4.167176899460669e+00 -4.167176899305408e+00 1.55261e-10 1.40556e-09 3 -9.675439665491760e-01 -9.675439665580902e-01 8.91420e-12 1.67161e-09 ----------------------------------------------------------------------------------------------------- 30 Ni 1 2.688237650996254e+00 2.688237650855821e+00 1.40433e-10 5.62485e-09 2 1.951426614913947e+00 1.951426615683925e+00 7.69978e-10 2.62523e-09 3 1.317969863270681e+00 1.317969863280964e+00 1.02829e-11 8.62305e-10 ----------------------------------------------------------------------------------------------------- 31 Ni 1 2.486604288122257e-01 2.486604290617371e-01 2.49511e-10 5.16732e-09 2 1.029448340836495e+00 1.029448340587235e+00 2.49260e-10 1.01800e-09 3 8.613597661906564e-01 8.613597656190649e-01 5.71591e-10 3.68585e-09 ----------------------------------------------------------------------------------------------------- 32 Pd 1 -5.818276886793592e-01 -5.818276889491110e-01 2.69752e-10 4.29300e-10 2 1.117102950414840e+00 1.117102950681685e+00 2.66845e-10 7.81246e-09 * 3 1.456016547913459e+00 1.456016547894974e+00 1.84850e-11 6.34583e-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 = 13, direction = 1: |F_model - F_numer| error = ----------------------- = 2.10308e-09 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 4.87187e-07 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 4.87187e-07 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.