!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_ZhangAshcraftMendelev_2016_NiNb__MO_047308317761_000 Supported species : Nb Ni 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 = Nb | a0 = 4.31500196457 | (Configuration in file "config-Nb.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Nb 1 9.388673643788547e-01 9.388673643603827e-01 1.84720e-11 1.12573e-10 2 5.863091234121020e-01 5.863091233871951e-01 2.49069e-11 8.96663e-10 3 6.068985140569257e-01 6.068985141033120e-01 4.63862e-11 1.04395e-10 ----------------------------------------------------------------------------------------------------- 2 Nb 1 -4.114517207314928e-01 -4.114517206461583e-01 8.53345e-11 1.43636e-08 * 2 3.777422306581785e-01 3.777422306258581e-01 3.23204e-11 6.14248e-10 3 1.064042153498021e+00 1.064042153560849e+00 6.28286e-11 7.20089e-10 ----------------------------------------------------------------------------------------------------- 3 Nb 1 5.998584523339006e-01 5.998584522705699e-01 6.33307e-11 3.26227e-10 2 1.128695639557700e+00 1.128695639544895e+00 1.28042e-11 7.92839e-11 3 -1.008794006209338e-01 -1.008794006586214e-01 3.76876e-11 7.52610e-11 ----------------------------------------------------------------------------------------------------- 4 Nb 1 1.166387921514499e+00 1.166387921349373e+00 1.65125e-10 9.44482e-11 2 2.220864237148374e-01 2.220864236149959e-01 9.98416e-11 1.34240e-10 3 3.887221119909278e-01 3.887221120097908e-01 1.88630e-11 3.91492e-10 ----------------------------------------------------------------------------------------------------- 5 Nb 1 -1.464061539704336e-01 -1.464061540629486e-01 9.25150e-11 5.55082e-10 2 4.866170335500661e-01 4.866170334791384e-01 7.09277e-11 1.72849e-10 3 5.214165178124444e-01 5.214165178561199e-01 4.36755e-11 2.17101e-10 ----------------------------------------------------------------------------------------------------- 6 Nb 1 -1.074257310925134e+00 -1.074257310902102e+00 2.30327e-11 1.96705e-10 2 6.516978596565367e-01 6.516978597067883e-01 5.02516e-11 3.21164e-10 3 1.090034271568241e+00 1.090034271599031e+00 3.07905e-11 4.74867e-11 ----------------------------------------------------------------------------------------------------- 7 Nb 1 5.471903252881984e-01 5.471903252369860e-01 5.12125e-11 4.21011e-10 2 -7.691016040531001e-01 -7.691016040632788e-01 1.01786e-11 1.04231e-08 * 3 -1.280342503967484e+00 -1.280342503916597e+00 5.08871e-11 9.70489e-10 ----------------------------------------------------------------------------------------------------- 8 Nb 1 -1.642735965557408e+00 -1.642735965543008e+00 1.43996e-11 2.26923e-10 2 -7.592039944232589e-01 -7.592039944890000e-01 6.57411e-11 1.57754e-09 3 -3.219889825061064e-01 -3.219889825062705e-01 1.64091e-13 2.20516e-10 ----------------------------------------------------------------------------------------------------- 9 Nb 1 2.896435799511266e-01 2.896435799536808e-01 2.55423e-12 2.24933e-10 2 -7.629459771982449e-01 -7.629459771991153e-01 8.70415e-13 2.06215e-10 3 3.057528260815707e-01 3.057528259567037e-01 1.24867e-10 2.18658e-10 ----------------------------------------------------------------------------------------------------- 10 Nb 1 -1.504190623119319e-01 -1.504190622849629e-01 2.69690e-11 3.46219e-10 2 3.919892956021807e-02 3.919892949014763e-02 7.00704e-11 2.25945e-10 3 -1.617268793297872e-02 -1.617268775652122e-02 1.76457e-10 6.94150e-10 ----------------------------------------------------------------------------------------------------- 11 Nb 1 -6.919920159649710e-01 -6.919920159707340e-01 5.76306e-12 9.80027e-10 2 -8.246194944858368e-01 -8.246194940496173e-01 4.36220e-10 3.49082e-10 3 1.549382190057628e+00 1.549382189825537e+00 2.32091e-10 8.22551e-10 ----------------------------------------------------------------------------------------------------- 12 Nb 1 9.203367850053725e-01 9.203367850240316e-01 1.86591e-11 1.40962e-10 2 -3.583632059668025e-01 -3.583632059939569e-01 2.71544e-11 2.86820e-10 3 4.190425612004020e-01 4.190425612088466e-01 8.44463e-12 1.21268e-10 ----------------------------------------------------------------------------------------------------- 13 Nb 1 -2.208170397469557e-01 -2.208170397278371e-01 1.91185e-11 5.56368e-10 2 -1.087285637364231e+00 -1.087285637242637e+00 1.21594e-10 3.92114e-10 3 -1.403946851457104e+00 -1.403946851536166e+00 7.90619e-11 2.68935e-10 ----------------------------------------------------------------------------------------------------- 14 Nb 1 -7.683205416592372e-01 -7.683205416038342e-01 5.54030e-11 9.95225e-11 2 -4.815090932104974e-01 -4.815090930908645e-01 1.19633e-10 4.35825e-11 3 7.587469446528028e-01 7.587469446409543e-01 1.18485e-11 1.22040e-10 ----------------------------------------------------------------------------------------------------- 15 Nb 1 1.341557480180209e+00 1.341557480136409e+00 4.38005e-11 1.31006e-10 2 -4.126221599311730e-01 -4.126221598870862e-01 4.40868e-11 1.02801e-10 3 4.246923739630913e-01 4.246923740888097e-01 1.25718e-10 3.77919e-11 ----------------------------------------------------------------------------------------------------- 16 Nb 1 6.054448704991473e-01 6.054448704151044e-01 8.40429e-11 3.12171e-10 2 9.493326563050088e-01 9.493326561643043e-01 1.40705e-10 3.27965e-10 3 5.169405684428076e-01 5.169405684404885e-01 2.31903e-12 6.49589e-10 ----------------------------------------------------------------------------------------------------- 17 Nb 1 1.038520429958376e-01 1.038520428365833e-01 1.59254e-10 7.73954e-10 2 3.766510552647934e-01 3.766510553040665e-01 3.92730e-11 8.03752e-11 3 -4.880780441223629e-01 -4.880780440404385e-01 8.19245e-11 1.06042e-09 ----------------------------------------------------------------------------------------------------- 18 Nb 1 1.277997319479682e+00 1.277997319434814e+00 4.48679e-11 6.85519e-10 2 1.341440277655410e+00 1.341440277614708e+00 4.07012e-11 9.43197e-10 3 -1.352342150143174e+00 -1.352342150155970e+00 1.27958e-11 2.14437e-10 ----------------------------------------------------------------------------------------------------- 19 Nb 1 5.277585212671669e-01 5.277585213262097e-01 5.90428e-11 2.78428e-10 2 2.217296821881093e-01 2.217296821908477e-01 2.73837e-12 1.06000e-09 3 -2.549259718187082e-01 -2.549259717905383e-01 2.81699e-11 9.55510e-10 ----------------------------------------------------------------------------------------------------- 20 Nb 1 4.562214430311877e-01 4.562214429164836e-01 1.14704e-10 1.96702e-10 2 8.281694673834890e-01 8.281694675154222e-01 1.31933e-10 5.14820e-10 3 -4.907008019362002e-01 -4.907008018815882e-01 5.46120e-11 9.71637e-09 * ----------------------------------------------------------------------------------------------------- 21 Nb 1 -1.492118248837984e+00 -1.492118248696344e+00 1.41639e-10 4.15185e-10 2 6.201520616421358e-01 6.201520616283521e-01 1.37836e-11 2.45110e-10 3 7.675410600829573e-01 7.675410600476942e-01 3.52631e-11 2.99237e-10 ----------------------------------------------------------------------------------------------------- 22 Nb 1 -4.647624086075940e-01 -4.647624087049856e-01 9.73917e-11 4.52390e-10 2 1.513138500905127e+00 1.513138500901257e+00 3.87002e-12 5.16572e-10 3 1.333476917626509e+00 1.333476917601779e+00 2.47296e-11 3.86509e-10 ----------------------------------------------------------------------------------------------------- 23 Nb 1 -8.999083602818062e-01 -8.999083601464274e-01 1.35379e-10 2.18668e-10 2 7.743881185265373e-01 7.743881184187915e-01 1.07746e-10 1.05850e-10 3 -7.287486880279386e-01 -7.287486879626806e-01 6.52580e-11 1.95309e-11 ----------------------------------------------------------------------------------------------------- 24 Nb 1 3.353937016313407e-01 3.353937015729898e-01 5.83509e-11 2.20001e-10 2 3.844020581151317e-01 3.844020581055185e-01 9.61314e-12 6.49850e-10 3 -1.229898332572696e+00 -1.229898332542066e+00 3.06297e-11 3.14856e-09 * ----------------------------------------------------------------------------------------------------- 25 Nb 1 5.924111610489544e-01 5.924111609691436e-01 7.98108e-11 2.64757e-10 2 -7.162641308926830e-01 -7.162641309024717e-01 9.78861e-12 9.96786e-10 3 9.984757772638429e-02 9.984757786143239e-02 1.35048e-10 3.23062e-10 ----------------------------------------------------------------------------------------------------- 26 Nb 1 -8.612928447813185e-01 -8.612928448611377e-01 7.98192e-11 6.44248e-10 2 -6.400742507443075e-02 -6.400742500391872e-02 7.05120e-11 9.88297e-10 3 -7.318651680958450e-01 -7.318651682699631e-01 1.74118e-10 6.08395e-10 ----------------------------------------------------------------------------------------------------- 27 Nb 1 3.253123151951470e-01 3.253123151188281e-01 7.63190e-11 1.64129e-10 2 -2.234901172041396e+00 -2.234901172017778e+00 2.36180e-11 9.45432e-10 3 -3.825649045196141e-01 -3.825649046017466e-01 8.21325e-11 1.92477e-10 ----------------------------------------------------------------------------------------------------- 28 Nb 1 -4.690426140297937e-02 -4.690426146893589e-02 6.59565e-11 9.14509e-10 2 1.699902687419464e-01 1.699902687302547e-01 1.16916e-11 1.38932e-10 3 -6.628227297928858e-01 -6.628227296970619e-01 9.58239e-11 4.38444e-10 ----------------------------------------------------------------------------------------------------- 29 Nb 1 -6.291543478797885e-01 -6.291543479152910e-01 3.55025e-11 2.84880e-10 2 -1.146935205767966e+00 -1.146935205707110e+00 6.08558e-11 4.49866e-10 3 4.537722609215195e-01 4.537722609057209e-01 1.57986e-11 9.46897e-10 ----------------------------------------------------------------------------------------------------- 30 Nb 1 -9.781871668168098e-01 -9.781871668764310e-01 5.96212e-11 3.23581e-11 2 -3.444080833905519e-01 -3.444080835306669e-01 1.40115e-10 1.02944e-10 3 -3.154059913874510e-01 -3.154059914084171e-01 2.09661e-11 9.56982e-11 ----------------------------------------------------------------------------------------------------- 31 Nb 1 4.430329130598171e-02 4.430329130391802e-02 2.06369e-12 4.55380e-10 2 -1.139216511198235e+00 -1.139216511073751e+00 1.24484e-10 9.18245e-10 3 -4.384407687710863e-01 -4.384407685435882e-01 2.27498e-10 4.70137e-10 ----------------------------------------------------------------------------------------------------- 32 Nb 1 4.061908743692381e-01 4.061908744110860e-01 4.18480e-11 1.38576e-10 2 4.296423081610813e-01 4.296423080466099e-01 1.14471e-10 2.94563e-10 3 -1.011848720096608e-01 -1.011848718793158e-01 1.30345e-10 1.47339e-10 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 10, direction = 3: |F_model - F_numer| error = ----------------------- = 1.09108e-08 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Ni | a0 = 3.51623249054 | (Configuration in file "config-Ni.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ni 1 -1.848186407170037e+00 -1.848186407436778e+00 2.66741e-10 2.59570e-09 2 -1.657323557787824e+01 -1.657323557765219e+01 2.26045e-10 1.47124e-09 3 -1.312853958945187e+01 -1.312853958918735e+01 2.64510e-10 9.55291e-10 ----------------------------------------------------------------------------------------------------- 2 Ni 1 4.414294871034299e+00 4.414294871475258e+00 4.40959e-10 5.04208e-10 2 2.103912287716946e+00 2.103912286955945e+00 7.61001e-10 1.26122e-08 * 3 -2.673898448047901e+00 -2.673898448250065e+00 2.02165e-10 7.87444e-10 ----------------------------------------------------------------------------------------------------- 3 Ni 1 -5.701464851332015e+00 -5.701464851341053e+00 9.03810e-12 2.14085e-10 2 -5.650443034334320e+00 -5.650443034105621e+00 2.28700e-10 2.65207e-09 3 -1.421860403976506e+00 -1.421860403558475e+00 4.18032e-10 1.55284e-09 ----------------------------------------------------------------------------------------------------- 4 Ni 1 -1.437399116790204e+00 -1.437399116574458e+00 2.15746e-10 6.22735e-11 2 1.572001085456923e+01 1.572001085452593e+01 4.33023e-11 1.94659e-08 * 3 1.651781266405748e+01 1.651781266365718e+01 4.00298e-10 1.82514e-10 ----------------------------------------------------------------------------------------------------- 5 Ni 1 4.998558618767803e-01 4.998558621067160e-01 2.29936e-10 2.18867e-09 2 -1.544312504296264e+00 -1.544312504713264e+00 4.16999e-10 6.49365e-10 3 -3.118292134179495e+00 -3.118292133808739e+00 3.70756e-10 6.81017e-10 ----------------------------------------------------------------------------------------------------- 6 Ni 1 -4.504926772506239e-01 -4.504926772496768e-01 9.47076e-13 2.43515e-10 2 -1.394636172180785e-01 -1.394636168078651e-01 4.10213e-10 2.88800e-09 3 -7.332709601764453e-01 -7.332709599741890e-01 2.02256e-10 2.65901e-09 ----------------------------------------------------------------------------------------------------- 7 Ni 1 7.170184390032169e-01 7.170184391424296e-01 1.39213e-10 4.25826e-10 2 -1.025718769090296e+00 -1.025718769122087e+00 3.17906e-11 3.57763e-10 3 9.248067809111338e-01 9.248067810141226e-01 1.02989e-10 1.75937e-10 ----------------------------------------------------------------------------------------------------- 8 Ni 1 2.672088965120062e+00 2.672088964391598e+00 7.28464e-10 2.08024e-09 2 8.548915064499193e+00 8.548915066275317e+00 1.77612e-09 2.19902e-09 3 -3.057024148896048e-01 -3.057024147034652e-01 1.86140e-10 3.07887e-10 ----------------------------------------------------------------------------------------------------- 9 Ni 1 -5.008025941508061e-01 -5.008025940419184e-01 1.08888e-10 4.15224e-10 2 1.280209536312010e+00 1.280209536180244e+00 1.31766e-10 1.15603e-09 3 3.723574992898174e-01 3.723574992015961e-01 8.82213e-11 6.18608e-10 ----------------------------------------------------------------------------------------------------- 10 Ni 1 5.931547710684507e-01 5.931547710893444e-01 2.08937e-11 7.02982e-10 2 1.355600844245870e-01 1.355600843085382e-01 1.16049e-10 1.56317e-10 3 -1.897285270436492e+00 -1.897285270547616e+00 1.11124e-10 9.86082e-11 ----------------------------------------------------------------------------------------------------- 11 Ni 1 2.909816533872450e+00 2.909816534272010e+00 3.99560e-10 1.49665e-09 2 -3.009459197854375e+00 -3.009459197924292e+00 6.99174e-11 9.13796e-10 3 4.506860622135561e-01 4.506860620108004e-01 2.02756e-10 1.38439e-09 ----------------------------------------------------------------------------------------------------- 12 Ni 1 -1.441778273662633e+00 -1.441778273335173e+00 3.27461e-10 6.38676e-10 2 5.296701046252623e-01 5.296701048467670e-01 2.21505e-10 3.85035e-10 3 1.114665390296157e+00 1.114665390051307e+00 2.44850e-10 1.02354e-09 ----------------------------------------------------------------------------------------------------- 13 Ni 1 -2.394395365372714e+00 -2.394395365498503e+00 1.25790e-10 4.91238e-10 2 -7.743970885193624e-01 -7.743970884859299e-01 3.34325e-11 8.29708e-10 3 -4.466708383034609e-01 -4.466708380414522e-01 2.62009e-10 9.42343e-10 ----------------------------------------------------------------------------------------------------- 14 Ni 1 -1.909613567938782e-01 -1.909613569762206e-01 1.82342e-10 3.63729e-10 2 -1.746530058004164e-01 -1.746530058376539e-01 3.72375e-11 4.67198e-10 3 2.514524374288486e-01 2.514524374066644e-01 2.21842e-11 1.38081e-10 ----------------------------------------------------------------------------------------------------- 15 Ni 1 3.457951292247720e+00 3.457951292293289e+00 4.55689e-11 5.44542e-09 * 2 1.527406476745731e-02 1.527406497133874e-02 2.03881e-10 1.11147e-09 3 -1.106371615689384e+00 -1.106371615400999e+00 2.88385e-10 5.94075e-10 ----------------------------------------------------------------------------------------------------- 16 Ni 1 -5.226957425413535e-01 -5.226957425927679e-01 5.14143e-11 4.19287e-10 2 1.633427999629075e+00 1.633427999410016e+00 2.19059e-10 3.07307e-09 3 6.055952499460407e-01 6.055952499025737e-01 4.34670e-11 2.36356e-08 * ----------------------------------------------------------------------------------------------------- 17 Ni 1 -1.045613265231551e+00 -1.045613265160293e+00 7.12583e-11 3.55496e-09 2 -1.552408797358158e+01 -1.552408797486521e+01 1.28363e-09 2.31363e-09 3 -1.136552167509794e+01 -1.136552167516041e+01 6.24638e-11 1.88288e-10 ----------------------------------------------------------------------------------------------------- 18 Ni 1 4.423124538347440e+00 4.423124538045322e+00 3.02118e-10 1.04291e-09 2 4.261461036983929e+00 4.261461035961015e+00 1.02291e-09 2.20429e-09 3 -9.406120539231637e-01 -9.406120540542788e-01 1.31115e-10 8.32361e-10 ----------------------------------------------------------------------------------------------------- 19 Ni 1 -3.515182752039769e-02 -3.515182753793662e-02 1.75389e-11 2.54246e-10 2 1.278777080884560e+00 1.278777080853415e+00 3.11444e-11 7.77553e-10 3 -1.212502977519030e+00 -1.212502977518885e+00 1.45217e-13 2.02794e-10 ----------------------------------------------------------------------------------------------------- 20 Ni 1 -2.268901677569567e+00 -2.268901677483498e+00 8.60689e-11 1.69492e-09 2 1.177404506546717e+01 1.177404506545210e+01 1.50724e-11 4.90415e-10 3 1.249204339711379e+01 1.249204339692377e+01 1.90020e-10 1.37602e-09 ----------------------------------------------------------------------------------------------------- 21 Ni 1 2.447109168222033e+00 2.447109168062607e+00 1.59426e-10 1.22396e-09 2 -2.144539007354347e+00 -2.144539007503800e+00 1.49453e-10 8.28204e-11 3 5.300957432319791e+00 5.300957432379056e+00 5.92646e-11 1.36675e-09 ----------------------------------------------------------------------------------------------------- 22 Ni 1 4.895212525787120e+00 4.895212526215591e+00 4.28471e-10 4.84072e-10 2 -3.644301031967817e+00 -3.644301031214697e+00 7.53120e-10 1.32923e-08 * 3 1.510291419221988e+00 1.510291419052905e+00 1.69083e-10 7.27636e-10 ----------------------------------------------------------------------------------------------------- 23 Ni 1 -1.542454558425132e+00 -1.542454558473385e+00 4.82536e-11 1.95565e-10 2 1.376602780601875e+00 1.376602780577887e+00 2.39879e-11 4.41693e-10 3 -1.167273947117476e+00 -1.167273947084913e+00 3.25628e-11 5.42376e-10 ----------------------------------------------------------------------------------------------------- 24 Ni 1 2.736434072700784e-01 2.736434071467728e-01 1.23306e-10 1.20938e-09 2 -2.445266897502647e+00 -2.445266897372597e+00 1.30050e-10 6.30482e-11 3 -7.261044780669075e-01 -7.261044780161948e-01 5.07127e-11 1.77116e-10 ----------------------------------------------------------------------------------------------------- 25 Ni 1 -1.587294433782870e+00 -1.587294433770214e+00 1.26565e-11 9.14762e-10 2 5.273380007294731e-01 5.273380007691196e-01 3.96465e-11 2.41350e-10 3 -1.042542619606636e+00 -1.042542620066579e+00 4.59943e-10 7.50355e-09 * ----------------------------------------------------------------------------------------------------- 26 Ni 1 -2.375070891757016e-01 -2.375070891207774e-01 5.49243e-11 2.48399e-10 2 -1.603911765787710e+00 -1.603911765795178e+00 7.46825e-12 3.05317e-10 3 -1.329488134010548e+00 -1.329488133807989e+00 2.02560e-10 2.58918e-10 ----------------------------------------------------------------------------------------------------- 27 Ni 1 1.424607017324172e+00 1.424607017431284e+00 1.07112e-10 7.47113e-11 2 1.694342395463975e+00 1.694342395413197e+00 5.07776e-11 3.50767e-10 3 4.707560912739142e-01 4.707560915113393e-01 2.37425e-10 4.75149e-10 ----------------------------------------------------------------------------------------------------- 28 Ni 1 -2.964518149392439e-02 -2.964518151303642e-02 1.91120e-11 1.11579e-10 2 1.188332810756751e-01 1.188332810502710e-01 2.54041e-11 1.02851e-10 3 6.671058871906764e-02 6.671058876642726e-02 4.73596e-11 9.86839e-11 ----------------------------------------------------------------------------------------------------- 29 Ni 1 -9.341381080792193e+00 -9.341381081157902e+00 3.65709e-10 4.90390e-10 2 1.967894697504883e+00 1.967894697374872e+00 1.30011e-10 4.06548e-09 3 2.659331815029115e+00 2.659331814845525e+00 1.83590e-10 1.20558e-09 ----------------------------------------------------------------------------------------------------- 30 Ni 1 3.202645557766643e+00 3.202645556881834e+00 8.84809e-10 2.00125e-10 2 1.726538722562528e+00 1.726538723441079e+00 8.78551e-10 1.09674e-09 3 -3.186756634959236e+00 -3.186756635140042e+00 1.80806e-10 1.70167e-09 ----------------------------------------------------------------------------------------------------- 31 Ni 1 3.965078610202068e+00 3.965078610281699e+00 7.96314e-11 5.68150e-10 2 -4.652902525563470e+00 -4.652902525297976e+00 2.65494e-10 1.90673e-09 3 1.037426293628222e+00 1.037426293678719e+00 5.04965e-11 6.70947e-10 ----------------------------------------------------------------------------------------------------- 32 Ni 1 -5.319476060086933e+00 -5.319476060003667e+00 8.32658e-11 2.82072e-10 2 4.213878938931085e+00 4.213878938821350e+00 1.09735e-10 1.15579e-09 3 2.027801074003176e+00 2.027801073253702e+00 7.49474e-10 1.88590e-09 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 15, direction = 2: |F_model - F_numer| error = ----------------------- = 1.33482e-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 = Nb Ni | a0 = 3.75089091634 | (Configuration in file "config-NbNi.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Nb 1 -8.752429607247864e-01 -8.752429605928380e-01 1.31948e-10 2.32607e-10 2 -1.602020044119896e-01 -1.602020043812903e-01 3.06992e-11 6.04996e-11 3 -4.107282980086698e-01 -4.107282980300658e-01 2.13960e-11 1.53489e-09 ----------------------------------------------------------------------------------------------------- 2 Nb 1 -4.791779714141553e-01 -4.791779713995561e-01 1.45992e-11 1.35348e-10 2 1.096381499972310e+00 1.096381499919459e+00 5.28502e-11 1.93149e-10 3 -1.148684569385293e+00 -1.148684569404998e+00 1.97051e-11 2.04875e-10 ----------------------------------------------------------------------------------------------------- 3 Nb 1 1.246595563672949e+00 1.246595563514063e+00 1.58886e-10 2.13791e-09 2 -2.251170863081195e+00 -2.251170863032951e+00 4.82436e-11 7.84853e-10 3 -1.573393336899078e+00 -1.573393336877339e+00 2.17397e-11 3.23771e-10 ----------------------------------------------------------------------------------------------------- 4 Ni 1 -7.836821236779000e-01 -7.836821236074744e-01 7.04257e-11 1.61310e-10 2 -1.109976492398080e-01 -1.109976491493462e-01 9.04618e-11 1.12126e-10 3 -6.434301444248099e-01 -6.434301443449356e-01 7.98743e-11 1.84771e-10 ----------------------------------------------------------------------------------------------------- 5 Ni 1 9.700058595584007e-01 9.700058595990292e-01 4.06285e-11 1.10988e-10 2 -1.002496845616278e+00 -1.002496845592580e+00 2.36979e-11 6.23994e-09 * 3 -2.612454509704619e-01 -2.612454508922061e-01 7.82558e-11 7.55708e-11 ----------------------------------------------------------------------------------------------------- 6 Nb 1 -1.828416817999924e-01 -1.828416817916525e-01 8.33988e-12 1.63356e-09 2 9.050939261793692e-01 9.050939261678395e-01 1.15298e-11 1.81445e-10 3 2.355985399600776e-02 2.355985406347141e-02 6.74636e-11 1.13852e-10 ----------------------------------------------------------------------------------------------------- 7 Nb 1 1.269773102303834e+00 1.269773102374935e+00 7.11011e-11 7.89571e-10 2 5.440003432009284e-01 5.440003431957309e-01 5.19751e-12 1.65916e-10 3 -1.301691424677025e+00 -1.301691424421908e+00 2.55118e-10 8.93763e-10 ----------------------------------------------------------------------------------------------------- 8 Nb 1 3.191516320041822e+00 3.191516320049830e+00 8.00826e-12 6.39091e-10 2 -6.629979358387489e-01 -6.629979357861900e-01 5.25588e-11 1.13674e-09 3 6.191273809324316e-01 6.191273813788560e-01 4.46424e-10 2.99181e-10 ----------------------------------------------------------------------------------------------------- 9 Nb 1 -7.206404941232903e-01 -7.206404942157866e-01 9.24962e-11 3.49150e-10 2 -1.677713313105660e+00 -1.677713313244822e+00 1.39162e-10 3.11043e-09 3 8.408115312099393e-01 8.408115311305036e-01 7.94358e-11 1.41779e-10 ----------------------------------------------------------------------------------------------------- 10 Ni 1 1.471373621536396e+00 1.471373621005391e+00 5.31005e-10 9.01270e-10 2 3.590311105321184e-01 3.590311108973026e-01 3.65184e-10 2.06384e-09 3 1.048768074887670e+00 1.048768074891781e+00 4.11160e-12 2.04681e-11 ----------------------------------------------------------------------------------------------------- 11 Ni 1 -1.041566137434744e+00 -1.041566137605122e+00 1.70378e-10 2.38742e-09 2 3.075600089565195e+00 3.075600089718315e+00 1.53120e-10 6.48835e-10 3 6.151678717130515e-01 6.151678716830550e-01 2.99966e-11 2.62218e-10 ----------------------------------------------------------------------------------------------------- 12 Ni 1 1.352990629887973e+00 1.352990629794649e+00 9.33236e-11 1.45106e-10 2 -8.939729060315857e-01 -8.939729059648687e-01 6.67171e-11 3.80287e-11 3 4.785731121394565e-01 4.785731121659542e-01 2.64977e-11 9.99303e-11 ----------------------------------------------------------------------------------------------------- 13 Ni 1 8.943052179089909e-01 8.943052179011147e-01 7.87614e-12 1.80587e-10 2 1.630673728286006e+00 1.630673728357679e+00 7.16727e-11 8.88174e-10 3 -1.379434699214340e+00 -1.379434699776628e+00 5.62288e-10 2.10133e-10 ----------------------------------------------------------------------------------------------------- 14 Nb 1 -5.638953917091430e-01 -5.638953916813169e-01 2.78262e-11 1.93277e-09 2 -6.877004705749197e-01 -6.877004706343540e-01 5.94343e-11 5.52678e-11 3 3.749746698550320e-01 3.749746698807507e-01 2.57187e-11 1.10006e-09 ----------------------------------------------------------------------------------------------------- 15 Ni 1 -5.838205595505723e-01 -5.838205594597228e-01 9.08496e-11 1.99992e-10 2 -1.838881891857698e+00 -1.838881892072919e+00 2.15221e-10 6.07115e-09 * 3 -9.444384105811228e-01 -9.444384103038975e-01 2.77225e-10 1.20929e-09 ----------------------------------------------------------------------------------------------------- 16 Nb 1 -3.625297327664597e-01 -3.625297327228846e-01 4.35751e-11 1.94363e-10 2 1.663592712763251e-02 1.663592701797691e-02 1.09656e-10 2.97332e-10 3 -1.185066946246253e+00 -1.185066946377443e+00 1.31190e-10 8.03688e-10 ----------------------------------------------------------------------------------------------------- 17 Nb 1 -2.922706283963731e+00 -2.922706284232398e+00 2.68667e-10 3.97634e-10 2 -7.321551095672749e-01 -7.321551095935882e-01 2.63133e-11 5.68638e-10 3 1.236003736905854e+00 1.236003737149001e+00 2.43147e-10 2.89566e-10 ----------------------------------------------------------------------------------------------------- 18 Nb 1 -8.612114156140780e-01 -8.612114157242968e-01 1.10219e-10 1.64832e-10 2 1.981838298722966e-02 1.981838253736517e-02 4.49864e-10 4.31799e-10 3 4.358655604332694e-01 4.358655610641838e-01 6.30914e-10 1.32005e-09 ----------------------------------------------------------------------------------------------------- 19 Ni 1 5.876530136566092e-01 5.876530136284995e-01 2.81096e-11 2.23098e-10 2 5.601381443347916e-01 5.601381442432566e-01 9.15350e-11 7.15760e-10 3 -6.235005614297358e-01 -6.235005614421282e-01 1.23924e-11 6.55091e-10 ----------------------------------------------------------------------------------------------------- 20 Ni 1 -1.138142225735397e+00 -1.138142225772405e+00 3.70084e-11 2.73565e-10 2 -1.796113539785065e+00 -1.796113540015952e+00 2.30887e-10 1.81947e-09 3 1.249623555181038e+00 1.249623555176238e+00 4.80016e-12 2.13036e-10 ----------------------------------------------------------------------------------------------------- 21 Nb 1 -2.156367343408542e+00 -2.156367343236031e+00 1.72511e-10 1.12279e-09 2 -1.502596880300389e+00 -1.502596880330851e+00 3.04616e-11 2.84407e-10 3 9.837170993280010e-01 9.837170993380523e-01 1.00513e-11 8.47349e-10 ----------------------------------------------------------------------------------------------------- 22 Ni 1 5.282586718853046e-01 5.282586717570329e-01 1.28272e-10 1.52687e-10 2 -1.589298946981518e+00 -1.589298945973203e+00 1.00831e-09 3.66298e-10 3 -2.790484007256871e+00 -2.790484007062396e+00 1.94475e-10 2.06890e-09 ----------------------------------------------------------------------------------------------------- 23 Ni 1 1.429952063703845e+00 1.429952064059848e+00 3.56003e-10 5.30129e-10 2 -4.486187862521630e-01 -4.486187861405579e-01 1.11605e-10 2.62933e-10 3 4.659555543904457e-01 4.659555546184319e-01 2.27986e-10 7.54590e-10 ----------------------------------------------------------------------------------------------------- 24 Nb 1 -4.600217847206155e-02 -4.600217845862282e-02 1.34387e-11 7.68337e-09 * 2 6.980289868405839e-01 6.980289869245935e-01 8.40096e-11 5.02832e-10 3 2.488415449171864e+00 2.488415449204580e+00 3.27165e-11 2.18277e-09 ----------------------------------------------------------------------------------------------------- 25 Nb 1 -1.188096893815999e+00 -1.188096894066067e+00 2.50068e-10 9.71492e-10 2 7.922502077956279e-01 7.922502077756289e-01 1.99990e-11 4.52311e-10 3 -3.158801900124511e+00 -3.158801900343888e+00 2.19377e-10 9.73162e-10 ----------------------------------------------------------------------------------------------------- 26 Ni 1 -5.312870976259710e-01 -5.312870976644229e-01 3.84519e-11 2.80771e-10 2 -7.650039641863158e-01 -7.650039641067720e-01 7.95438e-11 3.55381e-10 3 2.252707057200226e-02 2.252707050407578e-02 6.79265e-11 9.51895e-11 ----------------------------------------------------------------------------------------------------- 27 Nb 1 2.215595599858013e+00 2.215595599479266e+00 3.78748e-10 4.11860e-10 2 2.542142113958656e+00 2.542142113998506e+00 3.98495e-11 1.25848e-09 3 2.607183175388267e+00 2.607183175243533e+00 1.44734e-10 3.23473e-10 ----------------------------------------------------------------------------------------------------- 28 Ni 1 -5.180654498957926e-01 -5.180654499374631e-01 4.16704e-11 4.54269e-10 2 1.065016960881731e+00 1.065016961213554e+00 3.31824e-10 1.05352e-09 3 6.279375823015709e-01 6.279375822927568e-01 8.81417e-12 4.76693e-10 ----------------------------------------------------------------------------------------------------- 29 Nb 1 -6.987913300980584e-01 -6.987913299614521e-01 1.36606e-10 7.89018e-10 2 -3.470432684519953e-01 -3.470432684310281e-01 2.09672e-11 1.72808e-09 3 -7.116602940357064e-01 -7.116602939944053e-01 4.13011e-11 5.32440e-10 ----------------------------------------------------------------------------------------------------- 30 Ni 1 8.340598103975221e-01 8.340598103217544e-01 7.57677e-11 2.99668e-10 2 1.624155674515727e+00 1.624155674421960e+00 9.37666e-11 1.00791e-09 3 9.851393522091449e-01 9.851393523511249e-01 1.41980e-10 2.74362e-10 ----------------------------------------------------------------------------------------------------- 31 Ni 1 6.595699295310727e-02 6.595699292242201e-02 3.06853e-11 1.75744e-10 2 1.271950869419444e+00 1.271950869217198e+00 2.02246e-10 5.81049e-09 * 3 1.209120722492257e+00 1.209120722522572e+00 3.03155e-11 2.06714e-09 ----------------------------------------------------------------------------------------------------- 32 Ni 1 -4.039691955340908e-01 -4.039691954984705e-01 3.56203e-11 8.12500e-11 2 2.660464096852517e-01 2.660464097314529e-01 4.62012e-11 6.74766e-10 3 -1.799113098534252e-01 -1.799113097309610e-01 1.22464e-10 2.00475e-10 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as dicontinuities. Maximum error obtained for particle = 18, direction = 2: |F_model - F_numer| error = ----------------------- = 2.26994e-08 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 2.26994e-08 Machine precision = 2.22045e-16 Note: Lower grades can reflect errors in the analytical forces, a lack of smoothness in the potential, or loss of precision in the numerical derivative computation. Grade: B Comment: The letter grade B was assigned because the normalized error in the computation was 2.26994e-08 compared with a machine precision of 2.22045e-16. The letter grade was based on 'score=log10(error/eps)', with ranges A=[0, 7.5], B=(7.5, 10.0], C=(10.0, 12.5], D=(12.5, 15.0), F>15.0. 'A' is the best grade, and 'F' indicates failure.