!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_BonnyPasianotMalerba_2009_FeNi__MO_267721408934_005 Supported species : Fe 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 = Fe | a0 = 3.6583648681640644 | (Configuration in file "config-Fe.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Fe 1 2.094310959122788e-01 2.094310960057805e-01 9.35016e-11 3.66641e-10 2 -5.928593305430576e-02 -5.928593306719156e-02 1.28858e-11 8.44715e-11 3 -3.179914321552199e-01 -3.179914321882332e-01 3.30133e-11 1.68004e-10 ----------------------------------------------------------------------------------------------------- 2 Fe 1 -5.301335779937156e-01 -5.301335779981352e-01 4.41958e-12 1.54098e-09 2 6.236884193200232e-01 6.236884193401341e-01 2.01109e-11 9.70325e-11 3 6.957973361039717e-01 6.957973360909496e-01 1.30220e-11 1.13715e-10 ----------------------------------------------------------------------------------------------------- 3 Fe 1 5.791660866652449e-01 5.791660866779061e-01 1.26612e-11 5.49159e-09 * 2 7.505062232658354e-01 7.505062232462002e-01 1.96352e-11 7.61747e-11 3 8.749229158779145e-01 8.749229158718806e-01 6.03384e-12 5.22339e-10 ----------------------------------------------------------------------------------------------------- 4 Fe 1 7.619249702168387e-01 7.619249702297626e-01 1.29239e-11 2.43921e-10 2 4.006754795594674e-01 4.006754795430513e-01 1.64161e-11 1.09403e-10 3 6.682444553426687e-01 6.682444553445345e-01 1.86573e-12 4.10368e-10 ----------------------------------------------------------------------------------------------------- 5 Fe 1 2.833621424221381e-01 2.833621423573039e-01 6.48342e-11 9.32362e-11 2 2.103266478807935e-01 2.103266479906222e-01 1.09829e-10 5.36451e-11 3 -7.888870862712881e-02 -7.888870864996900e-02 2.28402e-11 1.09935e-10 ----------------------------------------------------------------------------------------------------- 6 Fe 1 -7.561910988620633e-01 -7.561910988988052e-01 3.67419e-11 8.03896e-11 2 3.777418620855970e-01 3.777418620673307e-01 1.82663e-11 2.58539e-10 3 7.455768802868360e-01 7.455768802731383e-01 1.36977e-11 2.80110e-10 ----------------------------------------------------------------------------------------------------- 7 Fe 1 1.300584713246475e+00 1.300584713193603e+00 5.28717e-11 3.23792e-10 2 -2.166377155382231e+00 -2.166377155389731e+00 7.49978e-12 2.77242e-10 3 -2.954975434046221e+00 -2.954975433950801e+00 9.54206e-11 7.08994e-10 ----------------------------------------------------------------------------------------------------- 8 Fe 1 -2.154462938625576e+00 -2.154462938603645e+00 2.19305e-11 4.04177e-10 2 -3.930982653283107e-01 -3.930982653020554e-01 2.62553e-11 8.62118e-10 3 -6.063475247149257e-01 -6.063475248712246e-01 1.56299e-10 1.08288e-09 ----------------------------------------------------------------------------------------------------- 9 Fe 1 1.912806374923276e-01 1.912806374789291e-01 1.33985e-11 8.18279e-10 2 -1.943821184405603e+00 -1.943821184549931e+00 1.44328e-10 5.81481e-10 3 -1.559337128356267e+00 -1.559337128395637e+00 3.93701e-11 2.06398e-10 ----------------------------------------------------------------------------------------------------- 10 Fe 1 -9.787182086411086e-01 -9.787182085876029e-01 5.35056e-11 1.19546e-09 2 9.497213744083531e-01 9.497213743501733e-01 5.81798e-11 2.08755e-10 3 -1.227278285734235e+00 -1.227278285770772e+00 3.65361e-11 1.60476e-10 ----------------------------------------------------------------------------------------------------- 11 Fe 1 -4.795495347051438e-01 -4.795495347017039e-01 3.43992e-12 2.14718e-10 2 -1.625296611277682e+00 -1.625296611382914e+00 1.05232e-10 1.39757e-10 3 1.279105686181964e+00 1.279105686191351e+00 9.38738e-12 6.27057e-10 ----------------------------------------------------------------------------------------------------- 12 Fe 1 3.026110627025993e-01 3.026110627316004e-01 2.90011e-11 3.68627e-10 2 1.730425375354828e+00 1.730425375454347e+00 9.95191e-11 1.87122e-10 3 1.647724832129795e+00 1.647724832091021e+00 3.87739e-11 7.57987e-11 ----------------------------------------------------------------------------------------------------- 13 Fe 1 -8.657565785638439e-01 -8.657565786864759e-01 1.22632e-10 2.13158e-10 2 -1.869594734458774e+00 -1.869594734399695e+00 5.90794e-11 1.39846e-10 3 -2.772140174521532e+00 -2.772140174406529e+00 1.15003e-10 4.75375e-10 ----------------------------------------------------------------------------------------------------- 14 Fe 1 6.528646552750560e-02 6.528646552120435e-02 6.30125e-12 8.59955e-10 2 4.935939027118527e-01 4.935939026838355e-01 2.80172e-11 5.63926e-10 3 9.387100496345557e-04 9.387100672635204e-04 1.76290e-11 1.15392e-10 ----------------------------------------------------------------------------------------------------- 15 Fe 1 2.547542075199906e+00 2.547542075175499e+00 2.44067e-11 5.20682e-10 2 -1.036240552714373e+00 -1.036240552723014e+00 8.64064e-12 2.61470e-10 3 8.452911054509181e-01 8.452911055406963e-01 8.97782e-11 7.01563e-10 ----------------------------------------------------------------------------------------------------- 16 Fe 1 8.524451503439368e-01 8.524451505596247e-01 2.15688e-10 4.10425e-10 2 1.803585479969134e+00 1.803585479951292e+00 1.78413e-11 8.57737e-10 3 1.104342407475652e+00 1.104342407644524e+00 1.68872e-10 1.38043e-09 ----------------------------------------------------------------------------------------------------- 17 Fe 1 4.126711184709536e-01 4.126711184949335e-01 2.39799e-11 2.67187e-10 2 2.603660349219714e-01 2.603660348999288e-01 2.20426e-11 9.95715e-12 3 -2.035627982760749e-01 -2.035627982746132e-01 1.46175e-12 7.58783e-11 ----------------------------------------------------------------------------------------------------- 18 Fe 1 5.091992868212261e-01 5.091992869605030e-01 1.39277e-10 2.53930e-10 2 4.936656906286710e-01 4.936656906320962e-01 3.42515e-12 1.96400e-10 3 -7.663154443084952e-01 -7.663154443238450e-01 1.53498e-11 1.89223e-10 ----------------------------------------------------------------------------------------------------- 19 Fe 1 2.539747070915654e-01 2.539747070973965e-01 5.83111e-12 2.52437e-10 2 3.785853575253906e-01 3.785853576073194e-01 8.19288e-11 4.07960e-10 3 -4.767004799700598e-01 -4.767004799960249e-01 2.59651e-11 1.13170e-10 ----------------------------------------------------------------------------------------------------- 20 Fe 1 3.891988947969195e-01 3.891988947309292e-01 6.59903e-11 1.54977e-10 2 5.932965378085138e-01 5.932965378115601e-01 3.04634e-12 1.27803e-10 3 -4.808308462932362e-01 -4.808308462642744e-01 2.89618e-11 2.54031e-11 ----------------------------------------------------------------------------------------------------- 21 Fe 1 -1.954180021967154e+00 -1.954180021955739e+00 1.14142e-11 7.34310e-11 2 6.987300914415570e-02 6.987300912682148e-02 1.73342e-11 7.12395e-11 3 1.652556362321813e+00 1.652556362322394e+00 5.80869e-13 5.73745e-11 ----------------------------------------------------------------------------------------------------- 22 Fe 1 2.490979999151878e-01 2.490979999098965e-01 5.29132e-12 1.73529e-09 2 2.202786945129275e+00 2.202786945113024e+00 1.62506e-11 4.52554e-10 3 2.447929079813159e+00 2.447929079812024e+00 1.13554e-12 5.67093e-10 ----------------------------------------------------------------------------------------------------- 23 Fe 1 -6.142950088787030e-01 -6.142950088434880e-01 3.52151e-11 9.43357e-11 2 4.837639901688050e-01 4.837639900985584e-01 7.02466e-11 3.29393e-10 3 -4.283779256097928e-01 -4.283779255980175e-01 1.17753e-11 7.20622e-11 ----------------------------------------------------------------------------------------------------- 24 Fe 1 4.482829867778739e-01 4.482829868083341e-01 3.04602e-11 3.85630e-10 2 1.282401296411190e-03 1.282401327419203e-03 3.10080e-11 2.66223e-10 3 -9.264219935246967e-01 -9.264219935227059e-01 1.99074e-12 4.48142e-10 ----------------------------------------------------------------------------------------------------- 25 Fe 1 -3.912027865668579e-01 -3.912027865266449e-01 4.02130e-11 6.91615e-10 2 -9.726171277282438e-01 -9.726171276615069e-01 6.67369e-11 2.92176e-10 3 1.824201557846569e-01 1.824201557626349e-01 2.20220e-11 1.36998e-10 ----------------------------------------------------------------------------------------------------- 26 Fe 1 -1.070743672646205e+00 -1.070743673110892e+00 4.64687e-10 2.08178e-09 * 2 9.358111207445565e-01 9.358111207551877e-01 1.06312e-11 4.35816e-10 3 -1.359617811904527e+00 -1.359617812212780e+00 3.08252e-10 9.02699e-10 ----------------------------------------------------------------------------------------------------- 27 Fe 1 1.215261721831601e+00 1.215261721834747e+00 3.14593e-12 1.33783e-10 2 -3.089507902303446e+00 -3.089507902327614e+00 2.41678e-11 6.16899e-10 3 6.165294952107460e-01 6.165294952372665e-01 2.65206e-11 4.23165e-10 ----------------------------------------------------------------------------------------------------- 28 Fe 1 -1.205640043014452e+00 -1.205640043236167e+00 2.21715e-10 1.00181e-09 2 1.294365168260778e+00 1.294365168155987e+00 1.04791e-10 1.29796e-10 3 -2.299625513188268e-01 -2.299625523763836e-01 1.05756e-09 3.75744e-09 * ----------------------------------------------------------------------------------------------------- 29 Fe 1 -4.988395211541662e-01 -4.988395211555960e-01 1.42975e-12 4.09090e-10 2 -1.280727386404668e+00 -1.280727386537188e+00 1.32521e-10 2.23854e-09 * 3 8.251454116444836e-01 8.251454117915138e-01 1.47030e-10 1.85193e-09 * ----------------------------------------------------------------------------------------------------- 30 Fe 1 -1.477169219925475e-02 -1.477169222412044e-02 2.48657e-11 1.70514e-10 2 7.545508385560361e-01 7.545508386744340e-01 1.18398e-10 4.48539e-10 3 3.272350204604888e-01 3.272350204541118e-01 6.37695e-12 2.20669e-10 ----------------------------------------------------------------------------------------------------- 31 Fe 1 1.218807856436434e-01 1.218807856283097e-01 1.53337e-11 1.86468e-10 2 -9.309289046730924e-01 -9.309289046815422e-01 8.44980e-12 1.66464e-10 3 -2.430413515624603e-01 -2.430413514720329e-01 9.04274e-11 1.80541e-09 ----------------------------------------------------------------------------------------------------- 32 Fe 1 8.212827827400218e-01 8.212827827479986e-01 7.97684e-12 3.34336e-10 2 5.588838989902809e-01 5.588838989720736e-01 1.82073e-11 1.42655e-10 3 7.180300367889991e-01 7.180300367144784e-01 7.45207e-11 2.27068e-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 = 24, direction = 2: |F_model - F_numer| error = ----------------------- = 2.41796e-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 = 3.5200014114379883 | (Configuration in file "config-Ni.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ni 1 2.429989423059108e-01 2.429989419369025e-01 3.69008e-10 2.51135e-09 2 -3.569208584070110e-01 -3.569208590348496e-01 6.27839e-10 4.24367e-09 3 7.968998458223454e-02 7.968998557639589e-02 9.94161e-10 3.89226e-09 ----------------------------------------------------------------------------------------------------- 2 Ni 1 -8.472442212793198e-01 -8.472442209719877e-01 3.07332e-10 1.44877e-08 * 2 1.636554797828876e+00 1.636554798060210e+00 2.31335e-10 3.20473e-09 3 1.295980901460214e+00 1.295980901466493e+00 6.27876e-12 1.09589e-09 ----------------------------------------------------------------------------------------------------- 3 Ni 1 -8.075499752351667e-01 -8.075499756165075e-01 3.81341e-10 1.64592e-09 2 6.461680542331797e-01 6.461680548145399e-01 5.81360e-10 2.57423e-09 3 -2.342022269891164e-01 -2.342022265747244e-01 4.14392e-10 1.16019e-09 ----------------------------------------------------------------------------------------------------- 4 Ni 1 1.363102742219293e+00 1.363102742066670e+00 1.52622e-10 4.70863e-09 2 9.317930304054565e-01 9.317930285421480e-01 1.86331e-09 2.47377e-09 3 9.149092921768975e-01 9.149092931260874e-01 9.49190e-10 2.90537e-09 ----------------------------------------------------------------------------------------------------- 5 Ni 1 2.399411289625055e-01 2.399411289086735e-01 5.38320e-11 4.34905e-10 2 -3.826702898865793e-01 -3.826702895989055e-01 2.87674e-10 1.57750e-09 3 9.928014778644045e-01 9.928014776021851e-01 2.62219e-10 2.56169e-09 ----------------------------------------------------------------------------------------------------- 6 Ni 1 -8.468819611234703e-01 -8.468819609975107e-01 1.25960e-10 1.28165e-09 2 2.670003341947083e+00 2.670003342284446e+00 3.37363e-10 1.76895e-09 3 -1.056117090360034e+00 -1.056117090358160e+00 1.87406e-12 2.87251e-09 ----------------------------------------------------------------------------------------------------- 7 Ni 1 -8.550938686672499e-01 -8.550938687607500e-01 9.35001e-11 6.21460e-10 2 -1.215597443113054e+00 -1.215597443078979e+00 3.40750e-11 1.23435e-09 3 2.388652795644244e+00 2.388652795558419e+00 8.58247e-11 2.05736e-09 ----------------------------------------------------------------------------------------------------- 8 Ni 1 -1.355645121468978e+00 -1.355645121682610e+00 2.13632e-10 6.40823e-09 2 4.974387368572343e+00 4.974387369718860e+00 1.14652e-09 2.77305e-09 3 -7.284033443810961e+00 -7.284033443781750e+00 2.92113e-11 2.74793e-09 ----------------------------------------------------------------------------------------------------- 9 Ni 1 4.125061853770284e-01 4.125061852774320e-01 9.95963e-11 1.02356e-09 2 -1.081430521891074e+00 -1.081430521935423e+00 4.43490e-11 2.85366e-10 3 9.043959627451130e-01 9.043959627822972e-01 3.71841e-11 6.79685e-10 ----------------------------------------------------------------------------------------------------- 10 Ni 1 1.612940019486143e+00 1.612940019644070e+00 1.57927e-10 4.14356e-10 2 -5.248327167264921e-01 -5.248327170638324e-01 3.37340e-10 2.28858e-09 3 1.883550413524531e-01 1.883550414710052e-01 1.18552e-10 1.54558e-09 ----------------------------------------------------------------------------------------------------- 11 Ni 1 1.139123969011310e+00 1.139123967569726e+00 1.44158e-09 4.11605e-09 2 -1.156094364978889e+00 -1.156094365172799e+00 1.93910e-10 2.20286e-09 3 -2.018460637118572e-02 -2.018460722802857e-02 8.56843e-10 1.90356e-09 ----------------------------------------------------------------------------------------------------- 12 Ni 1 -5.026173402908848e-01 -5.026173402730486e-01 1.78362e-11 1.64060e-09 2 7.634002698334943e-02 7.634002688943187e-02 9.39176e-11 6.39988e-10 3 1.389272965859879e+00 1.389272966096609e+00 2.36730e-10 7.21275e-10 ----------------------------------------------------------------------------------------------------- 13 Ni 1 -2.070162736414560e+00 -2.070162737120949e+00 7.06390e-10 1.10691e-06 * 2 -2.290123362973132e-01 -2.290123359435596e-01 3.53754e-10 2.54388e-09 3 -1.505513730052989e+00 -1.505513729752461e+00 3.00528e-10 2.75739e-09 ----------------------------------------------------------------------------------------------------- 14 Ni 1 -2.328940014053563e-01 -2.328940011227806e-01 2.82576e-10 2.22963e-09 2 -8.101942118673965e-01 -8.101942117598884e-01 1.07508e-10 4.46677e-10 3 2.948318629194453e-01 2.948318630325535e-01 1.13108e-10 5.58095e-10 ----------------------------------------------------------------------------------------------------- 15 Ni 1 3.738962724047115e+00 3.738962724038545e+00 8.56959e-12 4.73553e-09 2 -1.088984937464932e+00 -1.088984937571348e+00 1.06416e-10 6.91925e-09 3 8.285618111174996e-01 8.285618119534194e-01 8.35920e-10 1.13537e-09 ----------------------------------------------------------------------------------------------------- 16 Ni 1 -2.517901216086441e+00 -2.517901216510996e+00 4.24556e-10 4.85922e-09 2 1.975580536666946e+00 1.975580536759818e+00 9.28715e-11 3.70816e-09 3 -9.255141553566665e-02 -9.255141616695094e-02 6.31284e-10 1.19356e-08 * ----------------------------------------------------------------------------------------------------- 17 Ni 1 1.357911407659493e+00 1.357911407685142e+00 2.56493e-11 5.83999e-10 2 1.520441414350685e+00 1.520441414306693e+00 4.39928e-11 2.53325e-09 3 -1.645286431919661e-01 -1.645286433096995e-01 1.17733e-10 1.07620e-09 ----------------------------------------------------------------------------------------------------- 18 Ni 1 -2.082658021859121e+00 -2.082658022347144e+00 4.88024e-10 1.74409e-09 2 -1.471811916386315e+00 -1.471811916751490e+00 3.65176e-10 2.32910e-09 3 -2.834391083411408e+00 -2.834391083268859e+00 1.42548e-10 1.53609e-09 ----------------------------------------------------------------------------------------------------- 19 Ni 1 -6.999515261758295e+00 -6.999515261419003e+00 3.39292e-10 8.93005e-10 2 -7.207637744158887e+00 -7.207637744044053e+00 1.14833e-10 1.06853e-09 3 1.201997213542385e+00 1.201997212663496e+00 8.78889e-10 1.13699e-09 ----------------------------------------------------------------------------------------------------- 20 Ni 1 9.226153088908633e-01 9.226153089247789e-01 3.39156e-11 5.82996e-10 2 3.691661781493262e-01 3.691661781724904e-01 2.31641e-11 1.13246e-09 3 -1.075433961390545e+00 -1.075433961467579e+00 7.70339e-11 2.51438e-09 ----------------------------------------------------------------------------------------------------- 21 Ni 1 -6.288878344189740e-01 -6.288878343770685e-01 4.19055e-11 1.43317e-09 2 -8.186500706803468e+00 -8.186500707104193e+00 3.00725e-10 1.17446e-09 3 4.600309954948001e+00 4.600309955049516e+00 1.01515e-10 2.08914e-09 ----------------------------------------------------------------------------------------------------- 22 Ni 1 4.879104144979983e+00 4.879104144080820e+00 8.99163e-10 1.92881e-09 2 -2.144280458621748e+00 -2.144280458643166e+00 2.14180e-11 1.01550e-09 3 -6.289443556982467e-01 -6.289443562052426e-01 5.06996e-10 1.24672e-09 ----------------------------------------------------------------------------------------------------- 23 Ni 1 -1.340507004273192e+00 -1.340507004193634e+00 7.95577e-11 1.23718e-09 2 1.215696333663358e+00 1.215696333662220e+00 1.13820e-12 9.12854e-11 3 -1.253288113717759e+00 -1.253288113881977e+00 1.64218e-10 1.90687e-10 ----------------------------------------------------------------------------------------------------- 24 Ni 1 8.471208882823968e+00 8.471208883166653e+00 3.42686e-10 2.05925e-09 2 7.513412890752570e+00 7.513412890633867e+00 1.18703e-10 7.83106e-10 3 4.158378431023263e-01 4.158378434931408e-01 3.90815e-10 5.79092e-10 ----------------------------------------------------------------------------------------------------- 25 Ni 1 9.294287946099919e-01 9.294287946290867e-01 1.90947e-11 1.35147e-09 2 -3.926603958280648e-01 -3.926603955630650e-01 2.65000e-10 7.16127e-10 3 -4.113960207701031e-01 -4.113960207906400e-01 2.05370e-11 1.70403e-09 ----------------------------------------------------------------------------------------------------- 26 Ni 1 -1.266718889735447e+00 -1.266718889672254e+00 6.31923e-11 1.02985e-09 2 -7.199076870981257e-01 -7.199076865431562e-01 5.54970e-10 1.37746e-09 3 -7.335144837676757e+00 -7.335144837048867e+00 6.27890e-10 1.90871e-09 ----------------------------------------------------------------------------------------------------- 27 Ni 1 -1.335858084794489e+00 -1.335858084808326e+00 1.38365e-11 1.59636e-09 2 2.106226620298306e-01 2.106226630200252e-01 9.90195e-10 2.10300e-09 3 6.334799426353986e-01 6.334799426944552e-01 5.90565e-11 3.58621e-09 ----------------------------------------------------------------------------------------------------- 28 Ni 1 -1.994218666797160e+00 -1.994218666525630e+00 2.71530e-10 1.20532e-09 2 -4.465995732787825e-01 -4.465995732448131e-01 3.39693e-11 1.24301e-09 3 1.968101571244137e+00 1.968101571140823e+00 1.03314e-10 1.56399e-09 ----------------------------------------------------------------------------------------------------- 29 Ni 1 -4.149791768887485e+00 -4.149791768566354e+00 3.21131e-10 7.80770e-09 * 2 2.986885525275332e+00 2.986885523763917e+00 1.51141e-09 2.49025e-09 3 4.654570296621353e-01 4.654570297598910e-01 9.77556e-11 7.27460e-09 * ----------------------------------------------------------------------------------------------------- 30 Ni 1 -7.542655366790114e-01 -7.542655365669265e-01 1.12085e-10 6.15892e-10 2 -8.498034981720950e-01 -8.498034980862526e-01 8.58424e-11 3.48135e-10 3 -6.695603433580333e-03 -6.695603554311026e-03 1.20731e-10 3.20870e-09 ----------------------------------------------------------------------------------------------------- 31 Ni 1 2.934097901178251e-01 2.934097902034041e-01 8.55790e-11 9.45834e-10 2 1.730503513806521e+00 1.730503513522097e+00 2.84423e-10 7.30633e-10 3 2.366824925431041e+00 2.366824925476700e+00 4.56595e-11 4.54711e-10 ----------------------------------------------------------------------------------------------------- 32 Ni 1 4.985157470683170e+00 4.985157470821330e+00 1.38161e-10 1.48220e-09 2 -1.926160136846269e-01 -1.926160137103778e-01 2.57509e-11 7.08253e-10 3 2.972964556122510e+00 2.972964556067299e+00 5.52105e-11 1.55403e-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 = 11, direction = 3: |F_model - F_numer| error = ----------------------- = 4.24503e-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 = Fe Ni | a0 = 3.4779754744857567 | (Configuration in file "config-FeNi.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Fe 1 -2.031552052395521e+00 -2.031552052402767e+00 7.24532e-12 2.26375e-10 2 -4.329730465821523e+00 -4.329730465872967e+00 5.14433e-11 4.34291e-10 3 -1.443819311235436e+00 -1.443819311153800e+00 8.16363e-11 2.41881e-10 ----------------------------------------------------------------------------------------------------- 2 Fe 1 4.419189383450267e+00 4.419189383436944e+00 1.33236e-11 5.06309e-10 2 3.158665870845456e+00 3.158665870845337e+00 1.18572e-13 1.36317e-09 3 -4.332650154280748e+00 -4.332650154748126e+00 4.67378e-10 2.24584e-09 ----------------------------------------------------------------------------------------------------- 3 Fe 1 1.678003074164116e+00 1.678003074026057e+00 1.38058e-10 3.92615e-10 2 -1.869947667444397e+00 -1.869947667464732e+00 2.03355e-11 2.15231e-09 3 8.663870415584879e-02 8.663870425063379e-02 9.47850e-11 4.38962e-10 ----------------------------------------------------------------------------------------------------- 4 Ni 1 -3.282600265198562e+00 -3.282600265040673e+00 1.57888e-10 3.28273e-09 2 3.440532000973838e+00 3.440532001022874e+00 4.90368e-11 1.05959e-09 3 5.523176733230228e+00 5.523176733254338e+00 2.41105e-11 2.52530e-10 ----------------------------------------------------------------------------------------------------- 5 Fe 1 -9.448573656233807e-01 -9.448573656280813e-01 4.70057e-12 1.63245e-09 2 -1.899209854965531e-01 -1.899209855420019e-01 4.54488e-11 4.24526e-10 3 3.731688163760106e-01 3.731688163817777e-01 5.76716e-12 8.08314e-10 ----------------------------------------------------------------------------------------------------- 6 Ni 1 1.690163292007659e+00 1.690163292089474e+00 8.18152e-11 1.34418e-10 2 2.451117524070531e-01 2.451117524081661e-01 1.11300e-12 6.26631e-10 3 -9.834755501457522e-02 -9.834755499265019e-02 2.19250e-11 4.54565e-10 ----------------------------------------------------------------------------------------------------- 7 Fe 1 -4.237652422511521e-01 -4.237652422371621e-01 1.39900e-11 1.65552e-10 2 -2.744249667671269e+00 -2.744249667752469e+00 8.11995e-11 4.53089e-10 3 -2.746293626954891e+00 -2.746293627057342e+00 1.02451e-10 1.32234e-09 ----------------------------------------------------------------------------------------------------- 8 Fe 1 -5.392223660574647e-01 -5.392223656082931e-01 4.49172e-10 9.44019e-09 * 2 -3.085345026137685e+00 -3.085345026150413e+00 1.27285e-11 2.28763e-09 3 3.853776595952792e+00 3.853776596026951e+00 7.41585e-11 1.02371e-09 ----------------------------------------------------------------------------------------------------- 9 Ni 1 9.973574790229771e-01 9.973574789720708e-01 5.09063e-11 2.26898e-10 2 -5.819956062251241e-02 -5.819956060275194e-02 1.97605e-11 1.47613e-09 3 1.279723916998513e+00 1.279723916793163e+00 2.05350e-10 5.07836e-10 ----------------------------------------------------------------------------------------------------- 10 Fe 1 -2.777408015599375e+00 -2.777408015599169e+00 2.05169e-13 9.81886e-10 2 2.388641536037603e-02 2.388641539845278e-02 3.80767e-11 1.85117e-10 3 -3.773117384974095e+00 -3.773117385107323e+00 1.33228e-10 6.13916e-10 ----------------------------------------------------------------------------------------------------- 11 Fe 1 2.076952121411281e+00 2.076952121374525e+00 3.67559e-11 4.00584e-10 2 -7.193722445135428e+00 -7.193722445244703e+00 1.09274e-10 1.24462e-09 3 -5.570795322895891e+00 -5.570795322792860e+00 1.03030e-10 1.30938e-09 ----------------------------------------------------------------------------------------------------- 12 Ni 1 -3.022095890738600e+00 -3.022095890703620e+00 3.49796e-11 7.17612e-10 2 2.574256344838819e+00 2.574256344870565e+00 3.17457e-11 3.81133e-09 3 -6.064314332594403e-01 -6.064314337337487e-01 4.74308e-10 1.85753e-09 ----------------------------------------------------------------------------------------------------- 13 Fe 1 4.441917563812653e-01 4.441917563927265e-01 1.14611e-11 8.39855e-10 2 3.188211785706955e+00 3.188211785594999e+00 1.11955e-10 3.09436e-10 3 -3.098532025779832e+00 -3.098532025921517e+00 1.41686e-10 3.57922e-10 ----------------------------------------------------------------------------------------------------- 14 Fe 1 -7.716320560974480e-01 -7.716320560730370e-01 2.44110e-11 6.99665e-10 2 -5.672935781594486e-01 -5.672935781471579e-01 1.22907e-11 1.74933e-10 3 8.988943998735555e-01 8.988943999327221e-01 5.91667e-11 4.19452e-10 ----------------------------------------------------------------------------------------------------- 15 Fe 1 4.499222063746345e-01 4.499222068800153e-01 5.05381e-10 1.82498e-09 2 -1.695025627159295e+00 -1.695025627141244e+00 1.80513e-11 1.31373e-08 * 3 -1.878082554497409e+00 -1.878082554451539e+00 4.58702e-11 1.62728e-10 ----------------------------------------------------------------------------------------------------- 16 Ni 1 4.036960518393879e+00 4.036960518305274e+00 8.86047e-11 2.16404e-09 2 1.137588251763481e+00 1.137588251497364e+00 2.66117e-10 8.90617e-09 * 3 5.655555374104305e-01 5.655555375088196e-01 9.83891e-11 2.99718e-10 ----------------------------------------------------------------------------------------------------- 17 Fe 1 -1.597411504960912e+00 -1.597411505145692e+00 1.84780e-10 1.24402e-09 2 -1.017673840177743e+00 -1.017673840181360e+00 3.61688e-12 4.42593e-10 3 -2.920440605444786e+00 -2.920440605420760e+00 2.40257e-11 7.42682e-10 ----------------------------------------------------------------------------------------------------- 18 Fe 1 -7.672961260688136e+00 -7.672961260793575e+00 1.05439e-10 8.71581e-10 2 1.136808404155093e+01 1.136808404102840e+01 5.22526e-10 3.67148e-09 3 -2.329629826570339e+00 -2.329629826530506e+00 3.98335e-11 1.65836e-09 ----------------------------------------------------------------------------------------------------- 19 Ni 1 3.290497121720283e+00 3.290497120592408e+00 1.12787e-09 6.21479e-09 * 2 -6.331671986735709e+00 -6.331671985760047e+00 9.75662e-10 9.08186e-09 * 3 4.161450124117876e+00 4.161450124134796e+00 1.69198e-11 1.09941e-09 ----------------------------------------------------------------------------------------------------- 20 Ni 1 -4.491366002857446e+00 -4.491366002751288e+00 1.06158e-10 5.62383e-09 2 6.624794830873684e+00 6.624794831319860e+00 4.46176e-10 2.63511e-09 3 1.022735949064994e+00 1.022735949043886e+00 2.11078e-11 1.85776e-09 ----------------------------------------------------------------------------------------------------- 21 Ni 1 7.137723726744803e+00 7.137723726664666e+00 8.01368e-11 1.88850e-09 2 -1.018592398925997e+01 -1.018592398874078e+01 5.19192e-10 5.14631e-09 3 -3.565862675042942e+00 -3.565862675106457e+00 6.35159e-11 1.33792e-09 ----------------------------------------------------------------------------------------------------- 22 Fe 1 2.347674604789238e+00 2.347674604823719e+00 3.44804e-11 1.16823e-09 2 6.008735922925722e+00 6.008735922932165e+00 6.44285e-12 6.76632e-10 3 -1.228897521609414e+00 -1.228897521598455e+00 1.09588e-11 9.39966e-10 ----------------------------------------------------------------------------------------------------- 23 Ni 1 3.593417162889705e+00 3.593417162953088e+00 6.33835e-11 9.00073e-10 2 -4.211968160967078e+00 -4.211968160680143e+00 2.86935e-10 2.20672e-10 3 3.149052325569905e+00 3.149052325795749e+00 2.25843e-10 9.27243e-10 ----------------------------------------------------------------------------------------------------- 24 Ni 1 -4.594788978425042e+00 -4.594788978584460e+00 1.59418e-10 7.12028e-10 2 2.577894343390120e+00 2.577894342750823e+00 6.39298e-10 6.95980e-09 * 3 3.672414315676466e+00 3.672414315693598e+00 1.71321e-11 1.02766e-09 ----------------------------------------------------------------------------------------------------- 25 Ni 1 -3.002033910021114e+00 -3.002033909505298e+00 5.15815e-10 6.08799e-09 2 -2.046378268904931e+00 -2.046378268541660e+00 3.63271e-10 1.11018e-09 3 1.242981722761939e+00 1.242981722803018e+00 4.10794e-11 1.68855e-09 ----------------------------------------------------------------------------------------------------- 26 Ni 1 -3.016724283070936e+00 -3.016724283664201e+00 5.93265e-10 7.57472e-09 * 2 8.851627993283737e+00 8.851627993702168e+00 4.18432e-10 1.56596e-09 3 3.852826959683927e+00 3.852826959413574e+00 2.70353e-10 3.05332e-09 ----------------------------------------------------------------------------------------------------- 27 Ni 1 2.078767631918891e+00 2.078767631905492e+00 1.33986e-11 6.13370e-10 2 -4.148774761086954e+00 -4.148774761045793e+00 4.11609e-11 4.50866e-10 3 7.625062338860360e-01 7.625062340450588e-01 1.59023e-10 1.77845e-09 ----------------------------------------------------------------------------------------------------- 28 Fe 1 -1.239742631560592e+00 -1.239742631609540e+00 4.89484e-11 5.60708e-10 2 3.171934211654993e+00 3.171934211577811e+00 7.71818e-11 4.40344e-10 3 7.685430113599691e-01 7.685430114002945e-01 4.03254e-11 3.83581e-10 ----------------------------------------------------------------------------------------------------- 29 Fe 1 5.089511480124946e+00 5.089511480257036e+00 1.32090e-10 2.37359e-09 2 -4.662500122148368e+00 -4.662500122163009e+00 1.46407e-11 1.04428e-09 3 2.894014092593410e+00 2.894014092464783e+00 1.28627e-10 8.05068e-10 ----------------------------------------------------------------------------------------------------- 30 Ni 1 -1.310733627517767e+00 -1.310733627149246e+00 3.68522e-10 2.20605e-09 2 4.901497486037178e-01 4.901497484948608e-01 1.08857e-10 6.75682e-10 3 1.155884894098421e+00 1.155884894353514e+00 2.55093e-10 4.52008e-09 ----------------------------------------------------------------------------------------------------- 31 Ni 1 4.220082398426081e-01 4.220082395488718e-01 2.93736e-10 1.27044e-09 2 2.105207885494071e+00 2.105207885740373e+00 2.46302e-10 2.79289e-09 3 -1.372139272231458e+00 -1.372139272179048e+00 5.24101e-11 1.03497e-09 ----------------------------------------------------------------------------------------------------- 32 Ni 1 9.665556538268918e-01 9.665556537099902e-01 1.16902e-10 8.26620e-10 2 -6.283552467440865e-01 -6.283552465883178e-01 1.55769e-10 8.43730e-10 3 -2.983050630190630e-01 -2.983050630930004e-01 7.39374e-11 1.41753e-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 = 10, direction = 2: |F_model - F_numer| error = ----------------------- = 1.59408e-09 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 4.24503e-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 4.24503e-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.