!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_BonnyCastinBullens_2013_FeW__MO_737567242631_000 Supported species : Fe W 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 2.094310955317328e-01 2.094310955330679e-01 1.33515e-12 2.05001e-10 2 -5.928593224337435e-02 -5.928593216709315e-02 7.62812e-11 1.54087e-10 3 -3.179914318339913e-01 -3.179914318239729e-01 1.00184e-11 3.59077e-10 ----------------------------------------------------------------------------------------------------- 2 Fe 1 -5.301335785738583e-01 -5.301335785762386e-01 2.38021e-12 1.10635e-10 2 6.236884202976355e-01 6.236884202702241e-01 2.74114e-11 3.06476e-10 3 6.957973363007413e-01 6.957973362416287e-01 5.91126e-11 1.00979e-10 ----------------------------------------------------------------------------------------------------- 3 Fe 1 5.791660874496567e-01 5.791660874619501e-01 1.22934e-11 1.53070e-10 2 7.505062232139934e-01 7.505062232172213e-01 3.22786e-12 1.92650e-10 3 8.749229164225624e-01 8.749229164253670e-01 2.80465e-12 2.05886e-11 ----------------------------------------------------------------------------------------------------- 4 Fe 1 7.619249757123181e-01 7.619249758032044e-01 9.08863e-11 1.32177e-09 2 4.006754817010857e-01 4.006754817153935e-01 1.43078e-11 1.92708e-10 3 6.682444528758577e-01 6.682444528638639e-01 1.19937e-11 7.47042e-10 ----------------------------------------------------------------------------------------------------- 5 Fe 1 2.833621430253503e-01 2.833621428967433e-01 1.28607e-10 8.15881e-11 2 2.103266475304273e-01 2.103266475341607e-01 3.73335e-12 2.12032e-10 3 -7.888870864160741e-02 -7.888870863929889e-02 2.30851e-12 3.71716e-11 ----------------------------------------------------------------------------------------------------- 6 Fe 1 -7.561910995640994e-01 -7.561910996319021e-01 6.78028e-11 1.55380e-10 2 3.777418631782645e-01 3.777418631829625e-01 4.69796e-12 1.25888e-10 3 7.455768805630937e-01 7.455768805235558e-01 3.95379e-11 1.55733e-10 ----------------------------------------------------------------------------------------------------- 7 Fe 1 1.300584714470174e+00 1.300584714556507e+00 8.63334e-11 3.66920e-10 2 -2.166377157314765e+00 -2.166377157293946e+00 2.08189e-11 1.98862e-10 3 -2.954975433647648e+00 -2.954975433676449e+00 2.88010e-11 6.95932e-11 ----------------------------------------------------------------------------------------------------- 8 Fe 1 -2.154462938827828e+00 -2.154462938933324e+00 1.05496e-10 1.66147e-10 2 -3.930982632707399e-01 -3.930982631533591e-01 1.17381e-10 6.75004e-10 3 -6.063475244947766e-01 -6.063475245983266e-01 1.03550e-10 6.62571e-10 ----------------------------------------------------------------------------------------------------- 9 Fe 1 1.912806373703972e-01 1.912806372420053e-01 1.28392e-10 1.21308e-10 2 -1.943821182534599e+00 -1.943821182527415e+00 7.18403e-12 1.07372e-10 3 -1.559337126018341e+00 -1.559337126009916e+00 8.42548e-12 8.51597e-10 ----------------------------------------------------------------------------------------------------- 10 Fe 1 -9.787182110241990e-01 -9.787182109337533e-01 9.04457e-11 1.78187e-10 2 9.497213760194970e-01 9.497213759836818e-01 3.58152e-11 6.36022e-11 3 -1.227278288653351e+00 -1.227278288668234e+00 1.48830e-11 3.21831e-10 ----------------------------------------------------------------------------------------------------- 11 Fe 1 -4.795495353762728e-01 -4.795495354213337e-01 4.50609e-11 3.45983e-09 * 2 -1.625296612312727e+00 -1.625296612006734e+00 3.05993e-10 6.41069e-10 3 1.279105687411300e+00 1.279105687432974e+00 2.16749e-11 1.54833e-09 * ----------------------------------------------------------------------------------------------------- 12 Fe 1 3.026110639630114e-01 3.026110640358440e-01 7.28326e-11 1.74040e-10 2 1.730425372636960e+00 1.730425372667268e+00 3.03084e-11 4.04535e-10 3 1.647724830244038e+00 1.647724830158124e+00 8.59144e-11 9.51256e-10 ----------------------------------------------------------------------------------------------------- 13 Fe 1 -8.657565833490254e-01 -8.657565834488457e-01 9.98203e-11 1.14724e-10 2 -1.869594738003763e+00 -1.869594737975562e+00 2.82010e-11 4.87984e-10 3 -2.772140173225170e+00 -2.772140173221400e+00 3.77032e-12 1.32338e-10 ----------------------------------------------------------------------------------------------------- 14 Fe 1 6.528646531887682e-02 6.528646536762381e-02 4.87470e-11 4.43146e-10 2 4.935939024616646e-01 4.935939024754286e-01 1.37640e-11 9.90102e-11 3 9.387096300298159e-04 9.387096037941370e-04 2.62357e-11 1.75545e-10 ----------------------------------------------------------------------------------------------------- 15 Fe 1 2.547542074305575e+00 2.547542074335403e+00 2.98273e-11 7.54121e-11 2 -1.036240553492013e+00 -1.036240553537725e+00 4.57123e-11 3.70216e-09 * 3 8.452911040751737e-01 8.452911040727629e-01 2.41085e-12 7.18747e-10 ----------------------------------------------------------------------------------------------------- 16 Fe 1 8.524451395674109e-01 8.524451394507621e-01 1.16649e-10 3.70132e-10 2 1.803585579397075e+00 1.803585579306355e+00 9.07199e-11 2.25452e-09 * 3 1.104342302673069e+00 1.104342302609058e+00 6.40108e-11 4.66168e-10 ----------------------------------------------------------------------------------------------------- 17 Fe 1 4.126711186164193e-01 4.126711186612765e-01 4.48573e-11 4.01926e-10 2 2.603660345920996e-01 2.603660345561742e-01 3.59254e-11 3.20733e-10 3 -2.035627988938679e-01 -2.035627989236711e-01 2.98032e-11 1.72782e-10 ----------------------------------------------------------------------------------------------------- 18 Fe 1 5.091992867437950e-01 5.091992867215303e-01 2.22647e-11 4.68819e-10 2 4.936656911854032e-01 4.936656912122273e-01 2.68241e-11 2.40354e-10 3 -7.663154450553826e-01 -7.663154449956582e-01 5.97244e-11 2.09804e-09 * ----------------------------------------------------------------------------------------------------- 19 Fe 1 2.539747067043733e-01 2.539747067162779e-01 1.19045e-11 1.24147e-10 2 3.785853576941723e-01 3.785853577159303e-01 2.17579e-11 2.96021e-10 3 -4.767004798280221e-01 -4.767004797881916e-01 3.98305e-11 4.62020e-10 ----------------------------------------------------------------------------------------------------- 20 Fe 1 3.891988945516799e-01 3.891988945252858e-01 2.63941e-11 3.61532e-10 2 5.932965377717039e-01 5.932965378027503e-01 3.10464e-11 9.87591e-11 3 -4.808308458391760e-01 -4.808308458450316e-01 5.85554e-12 1.23137e-10 ----------------------------------------------------------------------------------------------------- 21 Fe 1 -1.954180022490131e+00 -1.954180022469394e+00 2.07365e-11 3.92462e-10 2 6.987300933093452e-02 6.987300933332459e-02 2.39007e-12 6.85628e-11 3 1.652556361431089e+00 1.652556361482711e+00 5.16220e-11 5.71787e-11 ----------------------------------------------------------------------------------------------------- 22 Fe 1 2.490979998598612e-01 2.490979998792756e-01 1.94144e-11 2.71749e-10 2 2.202786944647361e+00 2.202786944613466e+00 3.38951e-11 3.09133e-10 3 2.447929080781150e+00 2.447929080876430e+00 9.52802e-11 3.52685e-10 ----------------------------------------------------------------------------------------------------- 23 Fe 1 -6.142950084541449e-01 -6.142950084549152e-01 7.70384e-13 2.85290e-10 2 4.837639906799622e-01 4.837639907117651e-01 3.18028e-11 9.40131e-11 3 -4.283779260002551e-01 -4.283779260255132e-01 2.52581e-11 4.88603e-10 ----------------------------------------------------------------------------------------------------- 24 Fe 1 4.482829874311851e-01 4.482829874176628e-01 1.35223e-11 2.76599e-10 2 1.282400938253214e-03 1.282400906022125e-03 3.22311e-11 6.96821e-11 3 -9.264219933276105e-01 -9.264219933187791e-01 8.83149e-12 8.71490e-10 ----------------------------------------------------------------------------------------------------- 25 Fe 1 -3.912027859959428e-01 -3.912027860549444e-01 5.90015e-11 6.69394e-11 2 -9.726171278416677e-01 -9.726171278951112e-01 5.34436e-11 9.79030e-10 3 1.824201553640521e-01 1.824201556228628e-01 2.58811e-10 1.86977e-10 ----------------------------------------------------------------------------------------------------- 26 Fe 1 -1.070742446984427e+00 -1.070742446898370e+00 8.60576e-11 1.23928e-09 2 9.358111732332707e-01 9.358111732025214e-01 3.07493e-11 1.57364e-10 3 -1.359618964729359e+00 -1.359618964702934e+00 2.64258e-11 7.96123e-10 ----------------------------------------------------------------------------------------------------- 27 Fe 1 1.215261721020534e+00 1.215261721018381e+00 2.15272e-12 2.15128e-09 * 2 -3.089507900965396e+00 -3.089507901003595e+00 3.81992e-11 1.30567e-10 3 6.165294945508043e-01 6.165294945374276e-01 1.33767e-11 9.49717e-11 ----------------------------------------------------------------------------------------------------- 28 Fe 1 -1.205641269791858e+00 -1.205641269734017e+00 5.78415e-11 1.82324e-10 2 1.294365115174217e+00 1.294365115174284e+00 6.68354e-14 2.07591e-10 3 -2.299613988243421e-01 -2.299613988136773e-01 1.06648e-11 2.61338e-10 ----------------------------------------------------------------------------------------------------- 29 Fe 1 -4.988395084350889e-01 -4.988395084570983e-01 2.20094e-11 2.79092e-10 2 -1.280727486208669e+00 -1.280727486670560e+00 4.61891e-10 4.55137e-10 3 8.251455183679353e-01 8.251455182918801e-01 7.60552e-11 2.82182e-09 * ----------------------------------------------------------------------------------------------------- 30 Fe 1 -1.477169179881183e-02 -1.477169187329583e-02 7.44840e-11 2.18181e-10 2 7.545508389683715e-01 7.545508389852646e-01 1.68932e-11 2.26436e-09 * 3 3.272350193019198e-01 3.272350192048112e-01 9.71085e-11 1.24685e-10 ----------------------------------------------------------------------------------------------------- 31 Fe 1 1.218807859398798e-01 1.218807859288258e-01 1.10540e-11 2.92060e-10 2 -9.309289061870039e-01 -9.309289061104222e-01 7.65816e-11 1.24173e-10 3 -2.430413486603011e-01 -2.430413493218014e-01 6.61500e-10 2.39037e-09 * ----------------------------------------------------------------------------------------------------- 32 Fe 1 8.212827830834583e-01 8.212827830951343e-01 1.16760e-11 2.12564e-10 2 5.588838997223651e-01 5.588838997325624e-01 1.01973e-11 1.44068e-10 3 7.180300376803885e-01 7.180300376698110e-01 1.05775e-11 2.45220e-10 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 14, direction = 3: |F_model - F_numer| error = ----------------------- = 2.79487e-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 = W | a0 = 3.927006721496582 | (Configuration in file "config-W.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 W 1 -1.669545350236955e+00 -1.669545350139924e+00 9.70319e-11 4.76707e-10 2 -2.155806290447970e+00 -2.155806290450283e+00 2.31326e-12 2.50149e-10 3 -3.706455136774166e+00 -3.706455136893589e+00 1.19423e-10 1.34351e-10 ----------------------------------------------------------------------------------------------------- 2 W 1 -3.580969422635456e+00 -3.580969422588640e+00 4.68159e-11 4.04217e-10 2 5.237054922233180e+00 5.237054922051482e+00 1.81698e-10 2.79894e-10 3 -2.463143797005609e+00 -2.463143796983134e+00 2.24754e-11 2.71483e-10 ----------------------------------------------------------------------------------------------------- 3 W 1 7.548491843444229e-01 7.548491843518366e-01 7.41363e-12 5.18952e-10 2 -2.507233360778176e+00 -2.507233360795134e+00 1.69584e-11 2.65704e-10 3 4.738272399343791e+00 4.738272399341380e+00 2.41140e-12 6.84939e-10 ----------------------------------------------------------------------------------------------------- 4 W 1 -5.529990839531175e-01 -5.529990839811936e-01 2.80761e-11 2.04452e-09 2 2.452226557501074e+00 2.452226557369294e+00 1.31780e-10 1.59286e-10 3 1.698654323782010e+00 1.698654323963725e+00 1.81714e-10 1.71770e-09 ----------------------------------------------------------------------------------------------------- 5 W 1 2.582625386590315e+00 2.582625386637070e+00 4.67550e-11 5.51819e-10 2 -2.571808225421675e+00 -2.571808225465094e+00 4.34186e-11 5.40655e-10 3 2.361214324589568e-01 2.361214326470454e-01 1.88089e-10 5.15179e-10 ----------------------------------------------------------------------------------------------------- 6 W 1 -4.559922415704542e-01 -4.559922414450427e-01 1.25411e-10 9.50432e-10 2 -2.467108118603089e-01 -2.467108119548501e-01 9.45413e-11 2.32639e-09 3 -3.289492492995298e+00 -3.289492492685679e+00 3.09619e-10 4.92665e-10 ----------------------------------------------------------------------------------------------------- 7 W 1 3.503418537152700e+00 3.503418537164371e+00 1.16707e-11 3.41040e-10 2 -2.510575683384034e+00 -2.510575683306294e+00 7.77405e-11 3.20947e-10 3 -1.083190189238077e+00 -1.083190189045890e+00 1.92186e-10 4.26144e-10 ----------------------------------------------------------------------------------------------------- 8 W 1 -5.917870287449168e-01 -5.917870290825780e-01 3.37661e-10 2.70873e-10 2 7.973863757195184e+00 7.973863757139261e+00 5.59233e-11 1.31020e-09 3 -1.490167978453427e+01 -1.490167978442769e+01 1.06583e-10 4.35055e-10 ----------------------------------------------------------------------------------------------------- 9 W 1 -3.036555821200996e+00 -3.036555821272214e+00 7.12177e-11 8.38725e-10 2 -5.982162819047290e+00 -5.982162819045104e+00 2.18581e-12 3.12143e-09 * 3 -1.376495897853572e+00 -1.376495897858542e+00 4.96936e-12 4.35006e-10 ----------------------------------------------------------------------------------------------------- 10 W 1 9.640411664186082e+00 9.640411664228365e+00 4.22826e-11 7.74310e-10 2 -2.369340793730419e-01 -2.369340795121409e-01 1.39099e-10 9.42212e-10 3 -6.467546390185963e+00 -6.467546390230519e+00 4.45555e-11 6.28038e-10 ----------------------------------------------------------------------------------------------------- 11 W 1 7.599201935259700e-01 7.599201933955446e-01 1.30425e-10 7.95982e-10 2 5.722780583975347e+00 5.722780583538645e+00 4.36701e-10 4.67275e-10 3 -3.843529691603274e+00 -3.843529691570596e+00 3.26787e-11 3.99980e-10 ----------------------------------------------------------------------------------------------------- 12 W 1 -4.176357674096481e+00 -4.176357674192217e+00 9.57359e-11 5.42538e-10 2 4.037135783127805e+00 4.037135783113215e+00 1.45892e-11 8.91741e-10 3 1.059427251582367e+01 1.059427251584434e+01 2.06732e-11 3.10820e-10 ----------------------------------------------------------------------------------------------------- 13 W 1 -2.848705224990348e+00 -2.848705224762018e+00 2.28330e-10 1.67157e-10 2 6.356498516232372e-01 6.356498517661791e-01 1.42942e-10 2.27542e-10 3 -3.290493007600463e+00 -3.290493007568518e+00 3.19447e-11 6.86045e-10 ----------------------------------------------------------------------------------------------------- 14 W 1 -7.506227808342161e-01 -7.506227808756956e-01 4.14795e-11 3.33820e-10 2 -1.478339046227487e+00 -1.478339046211303e+00 1.61842e-11 3.11009e-09 * 3 6.168986254958322e-01 6.168986255182047e-01 2.23725e-11 3.29803e-10 ----------------------------------------------------------------------------------------------------- 15 W 1 8.270296372952368e+00 8.270296372711588e+00 2.40780e-10 1.32170e-09 2 2.898073933123027e+00 2.898073933208765e+00 8.57385e-11 2.64772e-10 3 1.509994085103677e+00 1.509994085271940e+00 1.68263e-10 1.12114e-09 ----------------------------------------------------------------------------------------------------- 16 W 1 -1.964007411682956e+00 -1.964007411884496e+00 2.01540e-10 1.93322e-10 2 -5.915292486902533e-02 -5.915292500286824e-02 1.33843e-10 1.87265e-09 3 1.380193946489594e+00 1.380193946396310e+00 9.32836e-11 1.90054e-09 ----------------------------------------------------------------------------------------------------- 17 W 1 1.556646337262095e+00 1.556646337288302e+00 2.62077e-11 3.20674e-10 2 1.351374282157330e+00 1.351374282157724e+00 3.93907e-13 5.56547e-10 3 1.974898980080373e-01 1.974898980327933e-01 2.47561e-11 2.40127e-10 ----------------------------------------------------------------------------------------------------- 18 W 1 -3.712175818557492e+00 -3.712175818483225e+00 7.42668e-11 3.69675e-10 2 -5.972790260487685e+00 -5.972790260258102e+00 2.29583e-10 5.51916e-10 3 6.870240249780522e+00 6.870240249799940e+00 1.94174e-11 1.28598e-09 ----------------------------------------------------------------------------------------------------- 19 W 1 -2.091366599087381e+00 -2.091366599049577e+00 3.78040e-11 7.55996e-10 2 -1.582029150744561e-01 -1.582029151246836e-01 5.02275e-11 3.50293e-10 3 -1.189105168737679e+00 -1.189105168806853e+00 6.91740e-11 3.19251e-10 ----------------------------------------------------------------------------------------------------- 20 W 1 1.874703368687019e+00 1.874703368681920e+00 5.09970e-12 2.05807e-09 2 -2.021162645299444e-01 -2.021162645641783e-01 3.42339e-11 1.72058e-09 3 -1.616195270524003e+00 -1.616195270570956e+00 4.69529e-11 3.78290e-10 ----------------------------------------------------------------------------------------------------- 21 W 1 -5.241543060469489e+00 -5.241543060770100e+00 3.00611e-10 2.87600e-09 * 2 -1.659577735021928e+01 -1.659577735010081e+01 1.18472e-10 2.27907e-09 3 1.030968051956842e+01 1.030968051954494e+01 2.34728e-11 4.20213e-10 ----------------------------------------------------------------------------------------------------- 22 W 1 1.363636805569308e+01 1.363636805564979e+01 4.32987e-11 3.43833e-10 2 -1.247152518270899e+00 -1.247152518064876e+00 2.06023e-10 3.71600e-10 3 -6.072450024808487e+00 -6.072450024729993e+00 7.84937e-11 1.47626e-09 ----------------------------------------------------------------------------------------------------- 23 W 1 -9.723963686914595e-01 -9.723963687351731e-01 4.37136e-11 7.47779e-10 2 6.896368930496852e-01 6.896368931414238e-01 9.17386e-11 2.01565e-10 3 -1.142607692972384e+00 -1.142607692845435e+00 1.26949e-10 3.56289e-10 ----------------------------------------------------------------------------------------------------- 24 W 1 -5.014429180792748e+00 -5.014429180773315e+00 1.94325e-11 1.60445e-09 2 4.320818699902568e+00 4.320818699917568e+00 1.49996e-11 7.18516e-10 3 8.363543539268756e+00 8.363543539543492e+00 2.74737e-10 8.17709e-10 ----------------------------------------------------------------------------------------------------- 25 W 1 8.613937482267411e-01 8.613937481216472e-01 1.05094e-10 3.29525e-09 * 2 -1.840935897013089e-01 -1.840935896896427e-01 1.16662e-11 3.69414e-10 3 -1.322985720263950e-01 -1.322985719495759e-01 7.68191e-11 4.63989e-10 ----------------------------------------------------------------------------------------------------- 26 W 1 -1.874920660863928e+00 -1.874920660803210e+00 6.07172e-11 5.76229e-10 2 -2.458493713386591e-01 -2.458493711809714e-01 1.57688e-10 4.28637e-10 3 -1.313211409678673e+01 -1.313211409667858e+01 1.08148e-10 5.92257e-10 ----------------------------------------------------------------------------------------------------- 27 W 1 -4.181931335509107e+00 -4.181931335583188e+00 7.40803e-11 4.05527e-10 2 -4.563027491686054e+00 -4.563027491937856e+00 2.51802e-10 1.64494e-09 3 3.069551980842716e-03 3.069551841804173e-03 1.39039e-10 2.79737e-09 * ----------------------------------------------------------------------------------------------------- 28 W 1 -3.905399627591290e+00 -3.905399627687330e+00 9.60401e-11 2.42854e-10 2 -1.167309643778413e+00 -1.167309643818534e+00 4.01204e-11 5.29913e-10 3 3.774883656465400e+00 3.774883656398713e+00 6.66871e-11 9.00191e-10 ----------------------------------------------------------------------------------------------------- 29 W 1 -5.273737553006543e+00 -5.273737553088172e+00 8.16289e-11 4.68447e-10 2 9.448149782836769e+00 9.448149782765848e+00 7.09210e-11 2.60431e-09 * 3 6.332487068931133e+00 6.332487069048228e+00 1.17095e-10 2.10050e-10 ----------------------------------------------------------------------------------------------------- 30 W 1 -1.553529127452439e+00 -1.553529127714788e+00 2.62348e-10 4.39245e-10 2 1.314489942782321e-01 1.314489942360806e-01 4.21515e-11 9.06180e-10 3 -1.690689272434671e+00 -1.690689272543703e+00 1.09033e-10 5.26708e-10 ----------------------------------------------------------------------------------------------------- 31 W 1 -9.500251654552132e-01 -9.500251655123617e-01 5.71485e-11 5.11179e-10 2 9.571272819140735e-01 9.571272819071008e-01 6.97264e-12 4.00159e-10 3 2.807534262238100e+00 2.807534262408501e+00 1.70401e-10 3.23082e-10 ----------------------------------------------------------------------------------------------------- 32 W 1 1.095836368880219e+01 1.095836368880462e+01 2.42828e-12 8.16906e-10 2 2.229701323578198e+00 2.229701323484622e+00 9.35758e-11 4.61469e-10 3 5.964150411342297e+00 5.964150411343711e+00 1.41398e-12 7.90730e-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 = 16, direction = 2: |F_model - F_numer| error = ----------------------- = 2.26266e-09 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 W | a0 = 3.7599462750048787 | (Configuration in file "config-FeW.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Fe 1 -3.005552496874628e+00 -3.005552496739621e+00 1.35007e-10 6.34750e-11 2 6.790606977414694e-01 6.790606977383782e-01 3.09119e-12 1.17251e-10 3 -2.871371134097140e+00 -2.871371133928897e+00 1.68243e-10 2.41021e-10 ----------------------------------------------------------------------------------------------------- 2 Fe 1 6.739511509368142e+00 6.739511509375159e+00 7.01750e-12 1.27479e-09 2 -5.851858529818469e+00 -5.851858529796049e+00 2.24203e-11 1.81719e-10 3 8.447053285522130e-02 8.447053295529462e-02 1.00073e-10 6.45826e-10 ----------------------------------------------------------------------------------------------------- 3 W 1 9.932534106072502e+00 9.932534106013577e+00 5.89253e-11 8.71198e-10 2 -8.067997057860481e-01 -8.067997058008014e-01 1.47533e-11 5.13628e-10 3 -2.508262720983718e+00 -2.508262720965159e+00 1.85589e-11 1.82146e-09 ----------------------------------------------------------------------------------------------------- 4 Fe 1 -6.608502533755732e-01 -6.608502533867376e-01 1.11644e-11 1.04067e-09 2 -2.960695396649455e+00 -2.960695396721930e+00 7.24749e-11 7.25149e-10 3 4.125425119787113e+00 4.125425119834211e+00 4.70983e-11 2.67259e-10 ----------------------------------------------------------------------------------------------------- 5 W 1 -4.175896477580299e+00 -4.175896477618990e+00 3.86917e-11 1.57946e-09 2 -1.093338405091833e+01 -1.093338405091136e+01 6.97220e-12 4.40188e-10 3 -1.106701975230728e+01 -1.106701975238419e+01 7.69056e-11 4.57616e-10 ----------------------------------------------------------------------------------------------------- 6 Fe 1 4.459796258486753e+00 4.459796258439068e+00 4.76845e-11 1.12619e-09 2 1.930458977389436e+00 1.930458977307575e+00 8.18603e-11 2.45724e-10 3 -2.158641948341648e+00 -2.158641948289751e+00 5.18976e-11 9.33517e-10 ----------------------------------------------------------------------------------------------------- 7 Fe 1 4.286066705276247e+00 4.286066705413109e+00 1.36862e-10 8.07352e-10 2 -3.180870242175078e+00 -3.180870241806338e+00 3.68740e-10 4.06503e-09 * 3 1.880491528687279e+00 1.880491528814469e+00 1.27190e-10 1.54631e-10 ----------------------------------------------------------------------------------------------------- 8 W 1 -7.516408547903963e+00 -7.516408547905794e+00 1.83054e-12 3.88440e-10 2 1.181843097566155e+01 1.181843097561613e+01 4.54214e-11 2.12821e-09 3 8.578261722050209e+00 8.578261722052421e+00 2.21156e-12 3.25393e-09 ----------------------------------------------------------------------------------------------------- 9 W 1 -9.310330689990419e+00 -9.310330689927698e+00 6.27214e-11 5.61915e-10 2 2.590670012443775e+00 2.590670012401988e+00 4.17870e-11 3.37619e-10 3 -3.329499932387309e+00 -3.329499932264631e+00 1.22678e-10 1.36291e-09 ----------------------------------------------------------------------------------------------------- 10 W 1 6.239132285829283e+00 6.239132285854941e+00 2.56586e-11 1.83872e-10 2 3.803289594136755e+00 3.803289594144140e+00 7.38520e-12 1.70113e-09 3 5.441897629782857e-01 5.441897629870360e-01 8.75033e-12 1.34225e-10 ----------------------------------------------------------------------------------------------------- 11 Fe 1 -8.477000552042562e-01 -8.477000556431983e-01 4.38942e-10 1.72720e-09 2 3.804359657989592e+00 3.804359657459256e+00 5.30336e-10 8.81587e-09 * 3 -7.127622556549874e+00 -7.127622556671555e+00 1.21680e-10 9.43166e-11 ----------------------------------------------------------------------------------------------------- 12 Fe 1 1.970920448074137e-01 1.970920451478854e-01 3.40472e-10 3.95749e-09 * 2 1.212840314928995e+00 1.212840315076357e+00 1.47362e-10 2.91827e-09 3 3.108336087182334e+00 3.108336087198023e+00 1.56888e-11 5.03430e-10 ----------------------------------------------------------------------------------------------------- 13 Fe 1 -5.047063395972272e+00 -5.047063395928383e+00 4.38893e-11 1.03993e-10 2 2.810525024487791e+00 2.810525024590145e+00 1.02354e-10 1.89726e-10 3 -4.370276149550435e+00 -4.370276149545443e+00 4.99156e-12 4.67821e-10 ----------------------------------------------------------------------------------------------------- 14 Fe 1 -8.565202988750277e-01 -8.565202988647478e-01 1.02799e-11 2.78476e-10 2 4.380881917128196e+00 4.380881917153264e+00 2.50679e-11 9.79257e-10 3 -5.138874642588246e+00 -5.138874642736249e+00 1.48002e-10 8.34559e-11 ----------------------------------------------------------------------------------------------------- 15 W 1 4.586630736319576e+00 4.586630736388772e+00 6.91953e-11 1.70925e-10 2 -5.347220552455111e+00 -5.347220552324490e+00 1.30621e-10 3.29132e-10 3 8.640885503727040e+00 8.640885503688196e+00 3.88436e-11 3.66441e-10 ----------------------------------------------------------------------------------------------------- 16 Fe 1 -1.795324327465749e+00 -1.795324327477170e+00 1.14202e-11 7.06393e-10 2 3.891457352111661e-01 3.891457351596628e-01 5.15032e-11 3.03641e-10 3 4.065513746343845e-01 4.065513747027230e-01 6.83386e-11 1.59732e-10 ----------------------------------------------------------------------------------------------------- 17 W 1 -7.757234292932727e+00 -7.757234292906829e+00 2.58984e-11 2.08227e-10 2 -2.987321065550399e+00 -2.987321065613728e+00 6.33285e-11 1.12202e-09 3 5.353362462330570e+00 5.353362462149533e+00 1.81037e-10 4.10656e-10 ----------------------------------------------------------------------------------------------------- 18 W 1 1.035879266807286e+01 1.035879266830462e+01 2.31758e-10 3.53232e-09 2 -1.496266283243686e+01 -1.496266283215631e+01 2.80552e-10 1.05028e-08 * 3 -6.654578068603201e+00 -6.654578069675442e+00 1.07224e-09 7.80167e-10 ----------------------------------------------------------------------------------------------------- 19 W 1 -5.433675877215159e-01 -5.433675877239784e-01 2.46247e-12 2.82440e-10 2 6.774743024215764e-01 6.774743024012756e-01 2.03008e-11 4.22116e-10 3 -4.346006561569332e-01 -4.346006559902995e-01 1.66634e-10 2.99868e-10 ----------------------------------------------------------------------------------------------------- 20 Fe 1 -1.745513025131697e+00 -1.745513024984174e+00 1.47524e-10 4.77503e-10 2 -3.506833041672243e+00 -3.506833041603366e+00 6.88773e-11 5.90371e-10 3 6.869354075996563e+00 6.869354076082566e+00 8.60032e-11 1.52402e-09 ----------------------------------------------------------------------------------------------------- 21 Fe 1 -3.356848804144260e-01 -3.356848803939362e-01 2.04897e-11 3.22435e-10 2 -1.819118496805711e+00 -1.819118496768821e+00 3.68896e-11 9.31921e-10 3 2.626168976009060e+00 2.626168976021356e+00 1.22959e-11 3.96509e-10 ----------------------------------------------------------------------------------------------------- 22 Fe 1 4.939427537205614e+00 4.939427537009253e+00 1.96360e-10 1.21799e-08 * 2 -2.371946943929542e+00 -2.371946943923572e+00 5.96945e-12 1.41628e-10 3 3.422124931372207e+00 3.422124931415985e+00 4.37788e-11 2.19571e-10 ----------------------------------------------------------------------------------------------------- 23 W 1 -1.883794876618134e+00 -1.883794876577896e+00 4.02389e-11 2.88398e-10 2 1.188458672721570e+00 1.188458672733247e+00 1.16767e-11 2.11518e-10 3 -1.837486498267118e+00 -1.837486498318113e+00 5.09945e-11 2.77483e-10 ----------------------------------------------------------------------------------------------------- 24 Fe 1 -7.908071003289108e-02 -7.908071006164615e-02 2.87551e-11 1.93247e-09 2 5.810373295943034e-01 5.810373294238423e-01 1.70461e-10 4.94234e-10 3 -1.659810754191949e-01 -1.659810754254916e-01 6.29666e-12 2.38220e-10 ----------------------------------------------------------------------------------------------------- 25 W 1 -7.733630052156332e+00 -7.733630052071518e+00 8.48139e-11 1.68429e-09 2 8.561556299138854e+00 8.561556299090029e+00 4.88249e-11 3.68122e-10 3 -5.893096777254809e+00 -5.893096777120026e+00 1.34783e-10 5.49154e-10 ----------------------------------------------------------------------------------------------------- 26 W 1 -9.457896351695963e+00 -9.457896351648971e+00 4.69917e-11 1.41628e-09 2 8.808921847742072e-01 8.808921847312353e-01 4.29718e-11 1.51403e-10 3 -1.133050621098736e+01 -1.133050621100731e+01 1.99467e-11 8.17423e-10 ----------------------------------------------------------------------------------------------------- 27 W 1 -2.185135685852366e+00 -2.185135685852680e+00 3.13971e-13 2.37928e-10 2 3.584839558709106e+00 3.584839557739507e+00 9.69599e-10 3.00692e-09 3 1.277880087704126e+01 1.277880087786095e+01 8.19686e-10 3.80290e-09 ----------------------------------------------------------------------------------------------------- 28 W 1 1.794999128569904e+00 1.794999128407470e+00 1.62435e-10 1.54019e-09 2 2.013415389268251e-01 2.013415387268170e-01 2.00008e-10 4.14138e-10 3 -2.161972363276241e-03 -2.161972415832483e-03 5.25562e-11 5.59395e-10 ----------------------------------------------------------------------------------------------------- 29 W 1 1.953232380054939e+00 1.953232380035290e+00 1.96492e-11 3.72579e-10 2 2.832663667917756e+00 2.832663668013298e+00 9.55418e-11 2.55325e-10 3 -2.876911362330059e+00 -2.876911362292515e+00 3.75433e-11 3.20794e-09 ----------------------------------------------------------------------------------------------------- 30 Fe 1 1.847765865114870e-01 1.847765865404940e-01 2.90070e-11 9.65470e-10 2 -4.759638128896079e-01 -4.759638128477417e-01 4.18662e-11 1.99899e-10 3 -1.020295390003990e+00 -1.020295390021423e+00 1.74327e-11 3.00426e-10 ----------------------------------------------------------------------------------------------------- 31 Fe 1 -4.051212892411264e-01 -4.051212895839642e-01 3.42838e-10 5.46468e-10 2 9.205632906460193e-02 9.205632916478709e-02 1.00185e-10 9.44363e-11 3 2.545603086476275e-01 2.545603089075861e-01 2.59959e-10 4.02566e-10 ----------------------------------------------------------------------------------------------------- 32 W 1 9.670113348464646e+00 9.670113348468073e+00 3.42659e-12 2.47406e-10 2 3.184691880699327e+00 3.184691880620758e+00 7.85683e-11 3.65918e-09 3 1.011420358489244e+01 1.011420358517335e+01 2.80915e-10 8.16472e-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 = 28, direction = 3: |F_model - F_numer| error = ----------------------- = 2.43094e-08 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 2.79487e-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 2.79487e-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.