!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_IMD_BrommerGaehlerMihalkovic_2007_CaCd__MO_145183423516_003 Supported species : Ca Cd 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 = Ca | a0 = 5.67090606689 | (Configuration in file "config-Ca.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ca 1 -1.508797652065026e-01 -1.508797680704659e-01 2.86396e-09 1.98551e-09 2 -1.296548119114991e-01 -1.296548121159843e-01 2.04485e-10 4.67606e-10 3 -2.502083637290205e-01 -2.502083758336716e-01 1.21047e-08 5.10185e-10 ----------------------------------------------------------------------------------------------------- 2 Ca 1 5.428691374044153e-02 5.428691618861778e-02 2.44818e-09 6.00736e-09 2 3.881061921287383e-01 3.881061934553952e-01 1.32666e-09 6.48004e-09 3 -1.009602099765314e-01 -1.009602094749192e-01 5.01612e-10 2.97287e-09 ----------------------------------------------------------------------------------------------------- 3 Ca 1 4.507614644734321e-01 4.507614643178513e-01 1.55581e-10 8.88218e-10 2 -8.677945681315538e-02 -8.677945557001832e-02 1.24314e-09 3.18513e-09 3 3.959930885447259e-01 3.959930897034644e-01 1.15874e-09 1.69905e-09 ----------------------------------------------------------------------------------------------------- 4 Ca 1 -2.817880692993416e-01 -2.817880646828297e-01 4.61651e-09 7.34963e-09 2 1.247864670682044e-01 1.247864692559103e-01 2.18771e-09 2.77918e-09 3 1.788568307945309e-01 1.788568353102366e-01 4.51571e-09 2.89080e-09 ----------------------------------------------------------------------------------------------------- 5 Ca 1 -1.094095893909980e-02 -1.094095924211578e-02 3.03016e-10 1.47887e-09 2 -1.966962978957670e-01 -1.966962976219216e-01 2.73845e-10 3.60619e-09 3 -2.137529391180493e-01 -2.137529391400261e-01 2.19768e-11 2.01029e-09 ----------------------------------------------------------------------------------------------------- 6 Ca 1 1.239726153436596e-01 1.239726153163266e-01 2.73330e-11 8.61533e-10 2 2.639945390867513e-01 2.639945386927471e-01 3.94004e-10 2.89847e-10 3 -1.091265666974927e-01 -1.091265667621024e-01 6.46097e-11 2.80415e-09 ----------------------------------------------------------------------------------------------------- 7 Ca 1 3.164284205031673e-01 3.164284207900406e-01 2.86873e-10 1.70176e-09 2 -4.878129161767424e-01 -4.878129161936407e-01 1.68983e-11 1.62875e-09 3 -1.142513528599300e-01 -1.142513528641018e-01 4.17183e-12 1.08647e-09 ----------------------------------------------------------------------------------------------------- 8 Ca 1 -5.694420414072552e-01 -5.694420421191249e-01 7.11870e-10 1.87271e-09 2 -1.910509914321114e-01 -1.910509902337011e-01 1.19841e-09 2.47553e-09 3 7.673996087819371e-02 7.673996076871194e-02 1.09482e-10 3.87941e-09 ----------------------------------------------------------------------------------------------------- 9 Ca 1 -2.384620115975116e-01 -2.384620112617897e-01 3.35722e-10 5.78545e-09 2 -3.043508431912905e-01 -3.043508429997934e-01 1.91497e-10 1.04756e-09 3 -2.760336660053521e-01 -2.760336671632030e-01 1.15785e-09 7.72579e-10 ----------------------------------------------------------------------------------------------------- 10 Ca 1 1.880850498636693e-01 1.880849976686721e-01 5.21950e-08 4.03870e-09 2 2.776838163697904e-01 2.776838156350124e-01 7.34778e-10 8.60484e-09 3 -3.505231333189965e-01 -3.505231331547054e-01 1.64291e-10 5.25880e-09 ----------------------------------------------------------------------------------------------------- 11 Ca 1 2.012323782116343e-01 2.012323769927853e-01 1.21885e-09 1.54586e-09 2 -3.525850206849928e-01 -3.525850267141254e-01 6.02913e-09 1.25473e-09 3 2.936562513639148e-01 2.936562514094148e-01 4.55000e-11 8.82483e-10 ----------------------------------------------------------------------------------------------------- 12 Ca 1 -1.473400763347150e-01 -1.473400784272117e-01 2.09250e-09 4.09068e-09 2 3.480523321965134e-01 3.480523340405035e-01 1.84399e-09 1.47249e-09 3 3.160141021951505e-01 3.160141013293759e-01 8.65775e-10 5.36712e-09 ----------------------------------------------------------------------------------------------------- 13 Ca 1 -2.299588067747290e-01 -2.299588066527815e-01 1.21948e-10 3.47691e-09 2 -3.560243539703131e-01 -3.560243540922617e-01 1.21949e-10 9.00550e-10 3 -5.844216648385219e-01 -5.844216654815512e-01 6.43029e-10 2.82498e-09 ----------------------------------------------------------------------------------------------------- 14 Ca 1 9.957571507207814e-02 9.957577335251214e-02 5.82804e-08 4.12568e-09 2 1.931231298444513e-01 1.931231303509084e-01 5.06457e-10 4.54233e-09 3 -2.473594141612520e-01 -2.473594143683518e-01 2.07100e-10 3.03602e-08 * ----------------------------------------------------------------------------------------------------- 15 Ca 1 5.972984192680529e-01 5.972984202119100e-01 9.43857e-10 1.37294e-09 2 -3.374230125320158e-01 -3.374230126730149e-01 1.40999e-10 2.14586e-09 3 1.680042259261520e-01 1.680042255215831e-01 4.04569e-10 6.53148e-09 ----------------------------------------------------------------------------------------------------- 16 Ca 1 -1.681423864470822e-03 -1.681426235788494e-03 2.37132e-09 6.14718e-09 2 5.347578399195333e-01 5.347578408593873e-01 9.39854e-10 3.06336e-09 3 1.343080710133649e-01 1.343080796900941e-01 8.67673e-09 4.64937e-09 ----------------------------------------------------------------------------------------------------- 17 Ca 1 -2.772582448862085e-01 -2.772582450708361e-01 1.84628e-10 2.48355e-09 2 -1.763022159708189e-01 -1.763022164025418e-01 4.31723e-10 2.80326e-09 3 -2.102481593928338e-01 -2.102481592960345e-01 9.67993e-11 1.45182e-09 ----------------------------------------------------------------------------------------------------- 18 Ca 1 4.003761964456383e-01 4.003761968244010e-01 3.78763e-10 8.87439e-09 2 5.495388112131099e-01 5.495388097515382e-01 1.46157e-09 2.93927e-09 3 -1.759336951235761e-01 -1.759337000943617e-01 4.97079e-09 3.59386e-09 ----------------------------------------------------------------------------------------------------- 19 Ca 1 1.655419221355229e-01 1.655419247269744e-01 2.59145e-09 1.72378e-09 2 -3.166022632748840e-01 -3.166022709720310e-01 7.69715e-09 6.13878e-09 3 2.720554323126144e-01 2.720554477732100e-01 1.54606e-08 6.53305e-09 ----------------------------------------------------------------------------------------------------- 20 Ca 1 -1.359878703848221e-01 -1.359878706829198e-01 2.98098e-10 5.11718e-09 2 4.270817995599513e-01 4.270817996792632e-01 1.19312e-10 3.30525e-09 3 1.382987460413876e-01 1.382987459742103e-01 6.71773e-11 2.55008e-09 ----------------------------------------------------------------------------------------------------- 21 Ca 1 -4.244565162222198e-01 -4.244565174090442e-01 1.18682e-09 2.52071e-10 2 -2.247187279090057e-01 -2.247187261101662e-01 1.79884e-09 1.37116e-08 3 -2.287648478623520e-01 -2.287648478663991e-01 4.04710e-12 2.66873e-09 ----------------------------------------------------------------------------------------------------- 22 Ca 1 5.176286286179631e-02 5.176286363641544e-02 7.74619e-10 2.25829e-09 2 6.238541812420972e-01 6.238541796653633e-01 1.57673e-09 1.57734e-09 3 2.758002423949331e-01 2.758002433306282e-01 9.35695e-10 3.35623e-09 ----------------------------------------------------------------------------------------------------- 23 Ca 1 9.720982665670246e-02 9.720982647784002e-02 1.78862e-10 3.00322e-09 2 -1.216909077129206e-01 -1.216909073929750e-01 3.19946e-10 1.18539e-09 3 1.779005315082794e-01 1.779005308653745e-01 6.42905e-10 2.12257e-09 ----------------------------------------------------------------------------------------------------- 24 Ca 1 7.191732642130376e-02 7.191732658334492e-02 1.62041e-10 1.65401e-09 2 2.062751504699577e-01 2.062751503096083e-01 1.60349e-10 3.71547e-09 3 -1.298481712846277e-01 -1.298481722408444e-01 9.56217e-10 4.44191e-08 * ----------------------------------------------------------------------------------------------------- 25 Ca 1 -4.229660728514064e-01 -4.229660730599858e-01 2.08579e-10 2.07807e-09 2 -4.089576034550024e-01 -4.089576045232128e-01 1.06821e-09 8.40714e-09 3 3.379431453098621e-02 3.379431515675761e-02 6.25771e-10 4.52850e-09 ----------------------------------------------------------------------------------------------------- 26 Ca 1 -1.380274151227877e-01 -1.380274150176763e-01 1.05111e-10 5.16405e-09 2 3.169085881923678e-01 3.169085876064164e-01 5.85951e-10 3.95688e-09 3 -3.777882640165577e-01 -3.777882721063509e-01 8.08979e-09 4.87306e-09 ----------------------------------------------------------------------------------------------------- 27 Ca 1 1.674839861054608e-01 1.674839868306471e-01 7.25186e-10 4.28216e-09 2 -5.684761411159684e-01 -5.684761394111240e-01 1.70484e-09 9.32410e-09 3 1.042745052081040e-01 1.042745051949057e-01 1.31983e-11 1.99504e-09 ----------------------------------------------------------------------------------------------------- 28 Ca 1 -3.338592749875259e-01 -3.338592747038815e-01 2.83644e-10 2.94956e-09 2 1.915742150759314e-01 1.915742167009381e-01 1.62501e-09 8.71241e-09 3 1.205142754013535e-01 1.205142753471479e-01 5.42056e-11 7.50152e-10 ----------------------------------------------------------------------------------------------------- 29 Ca 1 -2.593230940716881e-01 -2.593231041014419e-01 1.00298e-08 3.02607e-09 2 -5.966430794869609e-01 -5.966430830715962e-01 3.58464e-09 2.70669e-09 3 1.259168523824267e-01 1.259168512423858e-01 1.14004e-09 6.19636e-09 ----------------------------------------------------------------------------------------------------- 30 Ca 1 1.183416683361265e-01 1.183416682796418e-01 5.64847e-11 3.23088e-09 2 3.218583931280233e-01 3.218582840070557e-01 1.09121e-07 8.72068e-09 3 1.355745715046664e-01 1.355745680219774e-01 3.48269e-09 1.57527e-08 * ----------------------------------------------------------------------------------------------------- 31 Ca 1 3.046191584430196e-01 3.046191600714033e-01 1.62838e-09 4.13688e-09 2 -3.096595282065491e-01 -3.096594043306760e-01 1.23876e-07 2.34218e-08 * 3 2.352127092131085e-01 2.352127143558179e-01 5.14271e-09 2.69723e-07 * ----------------------------------------------------------------------------------------------------- 32 Ca 1 2.134777180685778e-01 2.134777171513874e-01 9.17190e-10 1.88451e-09 2 3.978327162445772e-01 3.978327168894436e-01 6.44866e-10 2.54427e-09 3 1.863057371712014e-01 1.863057354807113e-01 1.69049e-09 2.24888e-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 = 16, direction = 1: |F_model - F_numer| error = ----------------------- = 1.41030e-06 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 = Cd | a0 = 3.1630487442 | (Configuration in file "config-Cd.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Cd 1 -1.799026286885745e+01 -1.208142576427854e+01 5.90884e+00 6.86128e-06 2 -2.970363931899128e+01 -1.902951796416667e+01 1.06741e+01 4.97319e-06 3 -2.629553046880255e+01 -1.795693606700398e+01 8.33859e+00 2.20151e-08 ----------------------------------------------------------------------------------------------------- 2 Cd 1 -3.881963127407178e+00 1.018154100638109e+01 1.40635e+01 6.99113e-08 2 -3.780877280018490e+01 -9.772075749721335e+00 2.80367e+01 2.06540e-08 3 -1.173955793342459e+02 -3.475944103097375e+01 8.26361e+01 3.92598e-06 ----------------------------------------------------------------------------------------------------- 3 Cd 1 4.955028687258621e+01 1.211819249069008e+01 3.74321e+01 8.88740e-06 2 -1.042760537699742e+02 -3.693352995236878e+01 6.73425e+01 1.83325e-05 3 -4.958205681737698e+01 -1.371787565094168e+01 3.58642e+01 6.50416e-06 ----------------------------------------------------------------------------------------------------- 4 Cd 1 -7.426633292653520e+01 -2.758298648600115e+01 4.66833e+01 8.60593e-09 2 7.547408515270347e+01 9.422356552775250e+00 6.60517e+01 8.39833e-05 * 3 -4.342776078706994e+01 -3.544681738607506e+00 3.98831e+01 1.09953e-05 ----------------------------------------------------------------------------------------------------- 5 Cd 1 -1.404834990120985e+01 -1.053074798367906e+01 3.51760e+00 2.51896e-06 2 -3.698640406597268e+01 -2.408168786718192e+01 1.29047e+01 2.13048e-06 3 -3.549597732898391e+01 -2.701999809340205e+01 8.47598e+00 2.35483e-05 ----------------------------------------------------------------------------------------------------- 6 Cd 1 5.001671056508290e+01 2.317470066780051e+01 2.68420e+01 6.04419e-06 2 -3.940055903550141e+01 -4.284112786973095e+00 3.51164e+01 1.73489e-06 3 -5.365565529804368e+01 -2.019146365529407e+01 3.34642e+01 1.74497e-09 ----------------------------------------------------------------------------------------------------- 7 Cd 1 2.922488047867925e+01 2.225296842546302e+01 6.97191e+00 3.92849e-05 2 -2.343423762515834e+01 -1.559218512210491e+01 7.84205e+00 2.12204e-05 3 -9.432718396854931e-01 3.175469148409755e+00 4.11874e+00 7.50573e-07 ----------------------------------------------------------------------------------------------------- 8 Cd 1 7.822169585651089e+01 1.561889267787586e+01 6.26028e+01 2.26565e-06 2 -5.262739693304751e+01 -9.285685345680502e+00 4.33417e+01 5.72266e-09 3 4.897875758213834e+01 1.538703264849603e+01 3.35917e+01 1.08545e-06 ----------------------------------------------------------------------------------------------------- 9 Cd 1 -3.148212754350340e+01 -2.092480021106552e+01 1.05573e+01 3.60254e-08 2 2.544090143156609e+01 1.141672786294360e+01 1.40242e+01 9.28690e-07 3 -3.190876093958222e+01 -2.540264626010990e+01 6.50611e+00 3.69473e-07 ----------------------------------------------------------------------------------------------------- 10 Cd 1 -9.824868632004124e+00 -3.194580183251647e+00 6.63029e+00 8.47898e-09 2 1.232601505250214e+01 9.857832279028830e+00 2.46818e+00 8.09039e-09 3 -2.284551802266699e+01 -1.724351589927750e+01 5.60200e+00 2.03030e-06 ----------------------------------------------------------------------------------------------------- 11 Cd 1 -1.189326413648430e+02 -1.780749193981509e+01 1.01125e+02 2.30410e-05 2 3.994072427737422e+01 6.698227216580511e+00 3.32425e+01 7.48114e-09 3 2.418832691595879e+01 -2.918860156584163e-01 2.44802e+01 7.23732e-09 ----------------------------------------------------------------------------------------------------- 12 Cd 1 -3.478169204831693e+01 -2.672731458290455e+01 8.05438e+00 9.55441e-06 2 -2.832714739113131e+01 -3.018236638463334e+01 1.85522e+00 1.35397e-05 3 5.090739354931235e+01 5.620357377881569e+01 5.29618e+00 1.20834e-05 ----------------------------------------------------------------------------------------------------- 13 Cd 1 -3.182948212099682e+01 -1.140449426862132e+01 2.04250e+01 4.23740e-06 2 1.513320881609434e+01 -6.765925739009667e+00 2.18991e+01 6.48183e-07 3 -1.272772287436932e+02 -3.521279268884989e+01 9.20644e+01 8.30359e-09 ----------------------------------------------------------------------------------------------------- 14 Cd 1 3.044628878467901e+01 1.996361830329145e+01 1.04827e+01 5.53020e-06 2 4.099043967135131e+01 2.674109852546046e+01 1.42493e+01 2.71872e-06 3 -3.487556671586557e+01 -2.363967177947794e+01 1.12359e+01 4.56125e-07 ----------------------------------------------------------------------------------------------------- 15 Cd 1 8.856368796790031e+01 3.201094377431679e+01 5.65527e+01 4.31882e-07 2 2.405926134609539e+01 -4.599190784811827e-01 2.45192e+01 1.37840e-05 3 8.039794979029172e+01 1.907176442199573e+01 6.13262e+01 6.12132e-06 ----------------------------------------------------------------------------------------------------- 16 Cd 1 2.722242806947405e+01 -8.590676075092109e+00 3.58131e+01 7.37142e-06 2 6.405267401850372e+01 2.573218013041152e+01 3.83205e+01 1.80438e-07 3 -6.549605186168672e+01 -1.902090210729819e+01 4.64751e+01 2.91641e-06 ----------------------------------------------------------------------------------------------------- 17 Cd 1 -1.094156278147472e+02 -3.003094161345032e+01 7.93847e+01 2.14203e-05 2 -1.500947463753490e+02 -4.039921575465173e+01 1.09696e+02 1.68228e-08 3 6.763064397009308e+01 1.092225299692152e+01 5.67084e+01 2.20176e-05 ----------------------------------------------------------------------------------------------------- 18 Cd 1 7.366088302966983e+01 2.258155322495036e+01 5.10793e+01 3.04242e-09 2 9.742954581430914e+01 1.241778434010879e+01 8.50118e+01 5.46111e-09 3 -2.421376245930111e+01 -1.376468145933296e+00 2.28373e+01 6.16653e-08 ----------------------------------------------------------------------------------------------------- 19 Cd 1 3.753346256497194e+01 8.782628823114814e+00 2.87508e+01 1.48062e-06 2 -8.952211323552108e+01 -2.781848493086621e+01 6.17036e+01 2.42191e-08 3 8.920880768828657e+01 2.883591319459076e+01 6.03729e+01 6.10590e-09 ----------------------------------------------------------------------------------------------------- 20 Cd 1 -7.010941976955421e+01 -2.395449417326776e+01 4.61549e+01 8.36823e-06 2 8.402201631172777e+01 4.547854698126047e+01 3.85435e+01 1.12019e-06 3 2.919239042295517e+01 -5.864898366034607e+00 3.50573e+01 4.35454e-06 ----------------------------------------------------------------------------------------------------- 21 Cd 1 -5.714505888172464e+01 -1.170339530377210e+01 4.54417e+01 1.08396e-08 2 -4.975493184211513e+01 -2.349728496119702e+01 2.62576e+01 8.68419e-09 3 -5.353992855550641e+01 -1.115541878968793e+01 4.23845e+01 1.62652e-08 ----------------------------------------------------------------------------------------------------- 22 Cd 1 6.416023099530835e+01 2.446057519928836e+01 3.96997e+01 7.08570e-06 2 4.496346163334039e+01 1.262522659784883e+01 3.23382e+01 1.37216e-05 3 -5.427898477185380e+01 -1.159037297080373e+01 4.26886e+01 3.41602e-08 ----------------------------------------------------------------------------------------------------- 23 Cd 1 9.243121050815944e+01 2.511008314241852e+01 6.73211e+01 1.46618e-05 2 -7.967322750275470e+01 -2.262671413931544e+01 5.70465e+01 1.39980e-05 3 8.282517958882593e+01 2.383895840814333e+01 5.89862e+01 9.91648e-09 ----------------------------------------------------------------------------------------------------- 24 Cd 1 -6.811805004101727e+01 -1.417386298296552e+01 5.39442e+01 1.30392e-05 2 5.630518854123007e+01 1.088237606324835e+01 4.54228e+01 8.30652e-07 3 4.725075500556524e+01 2.222025951157563e+01 2.50305e+01 2.54443e-07 ----------------------------------------------------------------------------------------------------- 25 Cd 1 -3.883273671161087e+01 -4.126109722772816e+01 2.42836e+00 1.23560e-07 2 9.662195970182673e+01 9.576117923462030e+01 8.60780e-01 1.37633e-05 3 7.637141456151797e+01 7.864236269260756e+01 2.27095e+00 1.99884e-05 ----------------------------------------------------------------------------------------------------- 26 Cd 1 -3.395732422474614e+01 2.892820626214982e+00 3.68501e+01 3.48606e-08 2 3.730480148581207e+01 2.784059213568481e+01 9.46421e+00 1.08260e-05 3 7.144284571370572e+01 1.860072868920098e+01 5.28421e+01 1.46837e-07 ----------------------------------------------------------------------------------------------------- 27 Cd 1 3.674061655179124e-01 6.148113986027235e-01 2.47405e-01 1.10826e-05 2 -5.800839020536295e+00 -5.874406024320397e+00 7.35670e-02 2.33005e-05 3 5.710047899832756e+00 7.185633172421782e+00 1.47559e+00 1.01940e-05 ----------------------------------------------------------------------------------------------------- 28 Cd 1 -1.642625400905742e+01 -1.728875218259978e+01 8.62498e-01 4.80938e-06 2 -5.527350406508587e+01 -5.484014479284583e+01 4.33359e-01 3.87450e-06 3 -7.591557729394472e+01 -7.491066783384238e+01 1.00491e+00 1.82750e-07 ----------------------------------------------------------------------------------------------------- 29 Cd 1 5.021425784374387e+01 1.464390061540690e+01 3.55704e+01 1.78404e-05 2 3.343323999891666e+01 6.968174956706905e+00 2.64651e+01 1.08089e-05 3 9.611196402248808e+01 2.509490710793614e+01 7.10171e+01 1.93936e-05 ----------------------------------------------------------------------------------------------------- 30 Cd 1 4.897608120713512e+01 3.436321794187268e+01 1.46129e+01 1.77178e-07 2 1.877535866825070e+01 1.487295859407931e+01 3.90240e+00 8.39821e-08 3 2.659695924721805e+01 1.199455387311417e+01 1.46024e+01 9.28513e-09 ----------------------------------------------------------------------------------------------------- 31 Cd 1 2.937011151411143e+01 2.783104954963697e+01 1.53906e+00 4.69507e-06 2 -6.426325044960722e+00 -9.407555866360653e+00 2.98123e+00 3.08663e-07 3 4.282182520959567e+00 5.191877358283764e+00 9.09695e-01 1.71844e-06 ----------------------------------------------------------------------------------------------------- 32 Cd 1 -1.891743043739883e+01 -1.934446316894768e+01 4.27033e-01 2.16163e-07 2 2.283701610468010e+01 2.413592973247803e+01 1.29891e+00 5.72156e-07 3 1.605159275915977e+01 1.653420617332591e+01 4.82613e-01 2.76112e-06 ----------------------------------------------------------------------------------------------------- * 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 = 11, direction = 3: |F_model - F_numer| error = ----------------------- = 8.38691e+01 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 = Ca Cd | a0 = 4.83632942987 | (Configuration in file "config-CaCd.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Cd 1 3.946336059703476e-02 3.946336053990138e-02 5.71334e-11 2.10963e-09 2 6.879295811774958e-02 6.879295735959018e-02 7.58159e-10 4.74449e-09 3 3.284198317238692e-01 3.284198314091483e-01 3.14721e-10 4.60716e-09 ----------------------------------------------------------------------------------------------------- 2 Ca 1 -4.966462154011308e-01 -4.966462150873063e-01 3.13825e-10 1.95256e-09 2 4.441516632985114e-01 4.441516625934434e-01 7.05068e-10 5.52721e-09 3 -6.076205812349673e-01 -6.076205809335480e-01 3.01419e-10 2.54068e-09 ----------------------------------------------------------------------------------------------------- 3 Cd 1 -2.997852649149569e-01 -2.997852653709763e-01 4.56019e-10 2.99878e-10 2 -3.447965541882794e-01 -3.447965538081206e-01 3.80159e-10 2.37450e-09 3 -2.013355414396773e-01 -2.013355461067885e-01 4.66711e-09 5.91641e-09 ----------------------------------------------------------------------------------------------------- 4 Ca 1 -5.049304404603540e-01 -5.049304402905199e-01 1.69834e-10 1.26417e-09 2 -4.361264132166606e-01 -4.361264131537422e-01 6.29184e-11 5.79589e-09 3 -6.138674414225657e-01 -6.138674409654163e-01 4.57149e-10 3.82464e-09 ----------------------------------------------------------------------------------------------------- 5 Ca 1 5.379092074832831e-01 5.379092081991661e-01 7.15883e-10 1.79488e-09 2 -8.568415300571388e-01 -8.568415307747760e-01 7.17637e-10 6.26683e-09 3 -4.964292885970269e-01 -4.964293027193390e-01 1.41223e-08 1.77682e-08 * ----------------------------------------------------------------------------------------------------- 6 Cd 1 -3.994186829310101e-01 -3.994186814559046e-01 1.47511e-09 5.66029e-09 2 8.661999784340042e-02 8.661999760748709e-02 2.35913e-10 1.99735e-09 3 3.999597052987868e-01 3.999597055347657e-01 2.35979e-10 4.45646e-09 ----------------------------------------------------------------------------------------------------- 7 Cd 1 -1.912821804915656e-02 -1.912821597831102e-02 2.07085e-09 2.56403e-09 2 -1.473858409978000e-01 -1.473858411920809e-01 1.94281e-10 1.49427e-09 3 -2.272573023198770e-01 -2.272572898267030e-01 1.24932e-08 2.85403e-09 ----------------------------------------------------------------------------------------------------- 8 Ca 1 -5.546588932876541e-01 -5.546588950488844e-01 1.76123e-09 7.33062e-09 2 1.570594535087830e+00 1.570594534273975e+00 8.13855e-10 5.77436e-09 3 -9.178000649358102e-01 -9.178000600647396e-01 4.87107e-09 5.92651e-09 ----------------------------------------------------------------------------------------------------- 9 Cd 1 1.506238351650383e-01 1.506238351543227e-01 1.07156e-11 1.64167e-09 2 1.636446374686372e-01 1.636446373284419e-01 1.40195e-10 2.00550e-09 3 1.065530090745967e-01 1.065530090147026e-01 5.98941e-11 8.49036e-10 ----------------------------------------------------------------------------------------------------- 10 Cd 1 -3.014520461211149e-01 -3.014520461813238e-01 6.02088e-11 2.30226e-10 2 4.424064041252984e-02 4.424064024674162e-02 1.65788e-10 2.79419e-08 * 3 1.557631439722046e-01 1.557631435706564e-01 4.01548e-10 1.37332e-09 ----------------------------------------------------------------------------------------------------- 11 Ca 1 1.796093125451982e-01 1.796093122797187e-01 2.65479e-10 1.15184e-09 2 -2.618857726520769e-01 -2.618857721882175e-01 4.63859e-10 9.45035e-10 3 8.571724197517184e-01 8.571724205328065e-01 7.81088e-10 2.79374e-09 ----------------------------------------------------------------------------------------------------- 12 Ca 1 -4.570084631897351e-01 -4.570084632506843e-01 6.09492e-11 3.09429e-09 2 7.917202422703122e-01 7.917202425427763e-01 2.72464e-10 7.47284e-10 3 -5.218837350809273e-01 -5.218837344222313e-01 6.58696e-10 2.10890e-09 ----------------------------------------------------------------------------------------------------- 13 Ca 1 1.084899172918256e+00 1.084899173175206e+00 2.56950e-10 2.46088e-09 2 -5.395623012270894e-01 -5.395623010259372e-01 2.01152e-10 1.59300e-09 3 -9.658502025360876e-01 -9.658502031221359e-01 5.86048e-10 3.30570e-09 ----------------------------------------------------------------------------------------------------- 14 Cd 1 -2.819626792465202e-01 -2.819626796462861e-01 3.99766e-10 2.82302e-09 2 -2.251937873483146e-01 -2.251937870878907e-01 2.60424e-10 3.84948e-10 3 3.210516150082995e-01 3.210516147095330e-01 2.98767e-10 5.48247e-10 ----------------------------------------------------------------------------------------------------- 15 Cd 1 -2.716891955565198e-01 -2.716891955373693e-01 1.91505e-11 6.59968e-08 * 2 8.888689729796512e-02 8.888690128573036e-02 3.98777e-09 1.48019e-08 3 -1.847640270598613e-01 -1.847640265400768e-01 5.19784e-10 8.09824e-09 ----------------------------------------------------------------------------------------------------- 16 Ca 1 -6.432106103001825e-02 -6.432106146161846e-02 4.31600e-10 1.42910e-09 2 3.843952665038717e-01 3.843952663004774e-01 2.03394e-10 2.48569e-09 3 4.212571747093617e-01 4.212571742152457e-01 4.94116e-10 4.13433e-09 ----------------------------------------------------------------------------------------------------- 17 Ca 1 -2.770464670025034e-01 -2.770464658741971e-01 1.12831e-09 2.63224e-09 2 -6.498327802913266e-01 -6.498327792413772e-01 1.04995e-09 2.09703e-09 3 -5.689549741238006e-01 -5.689549741233049e-01 4.95715e-13 2.39109e-09 ----------------------------------------------------------------------------------------------------- 18 Cd 1 3.389941978439900e-01 3.389941975246825e-01 3.19307e-10 1.26067e-09 2 5.260618947076470e-01 5.260618946039876e-01 1.03659e-10 2.38713e-09 3 4.089654899235989e-01 4.089654898952589e-01 2.83399e-11 5.78233e-10 ----------------------------------------------------------------------------------------------------- 19 Ca 1 4.239895839928399e-01 4.239895840230032e-01 3.01634e-11 7.83215e-10 2 -2.596006638824596e-01 -2.596006639250585e-01 4.25989e-11 1.85427e-09 3 7.148898698969523e-02 7.148898328168583e-02 3.70801e-09 4.20967e-09 ----------------------------------------------------------------------------------------------------- 20 Ca 1 -1.328061722656087e-01 -1.328061734036245e-01 1.13802e-09 6.72628e-09 2 -2.734664210193863e-01 -2.734664214635890e-01 4.44203e-10 2.38621e-09 3 9.188003835541827e-01 9.188003840771447e-01 5.22962e-10 3.53091e-09 ----------------------------------------------------------------------------------------------------- 21 Cd 1 -3.575135775098763e-01 -3.575135774784310e-01 3.14453e-11 5.19317e-09 2 -1.227081790911625e+00 -1.227081791193992e+00 2.82367e-10 9.85072e-09 3 1.055119513832819e+00 1.055119512923897e+00 9.08922e-10 1.87730e-09 ----------------------------------------------------------------------------------------------------- 22 Ca 1 1.488890368476558e+00 1.488890368647589e+00 1.71031e-10 5.94315e-09 2 6.676110437372587e-01 6.676110583441341e-01 1.46069e-08 1.77983e-09 3 1.046126573377755e+00 1.046126582497672e+00 9.11992e-09 3.62551e-09 ----------------------------------------------------------------------------------------------------- 23 Cd 1 -2.823165759748139e-01 -2.823165757636532e-01 2.11161e-10 3.39398e-10 2 2.091503367355417e-01 2.091503369434172e-01 2.07876e-10 1.28061e-09 3 -1.233176709860173e-01 -1.233176779856561e-01 6.99964e-09 1.21414e-09 ----------------------------------------------------------------------------------------------------- 24 Ca 1 5.596767222913401e-01 5.596767224743970e-01 1.83057e-10 3.32229e-09 2 -2.152412622677774e-01 -2.152412633474353e-01 1.07966e-09 2.46857e-09 3 3.947254205201216e-02 3.947254257742679e-02 5.25415e-10 1.86516e-09 ----------------------------------------------------------------------------------------------------- 25 Ca 1 -4.476549970081769e-01 -4.476549946771836e-01 2.33099e-09 5.28487e-09 2 3.031548379437075e-01 3.031548386330513e-01 6.89344e-10 7.79744e-09 3 -5.721015814822491e-01 -5.721015813699813e-01 1.12268e-10 3.90794e-09 ----------------------------------------------------------------------------------------------------- 26 Cd 1 1.193501492839893e-01 1.193501530930210e-01 3.80903e-09 7.22893e-09 2 -3.948390827216704e-02 -3.948390704356930e-02 1.22860e-09 1.26589e-08 3 -2.759640416010249e-01 -2.759640429627563e-01 1.36173e-09 3.86542e-09 ----------------------------------------------------------------------------------------------------- 27 Ca 1 3.387016551577686e-01 3.387016571428551e-01 1.98509e-09 2.90483e-08 * 2 1.525403069215972e-01 1.525403073005598e-01 3.78963e-10 2.19897e-08 * 3 3.213373675910142e-01 3.213373679883067e-01 3.97293e-10 2.03774e-09 ----------------------------------------------------------------------------------------------------- 28 Ca 1 -2.250716117535352e-02 -2.250716116523528e-02 1.01182e-11 4.33888e-09 2 5.375003531602162e-01 5.375003538511071e-01 6.90891e-10 4.87439e-09 3 2.318276070791778e-01 2.318276069744483e-01 1.04730e-10 1.09998e-09 ----------------------------------------------------------------------------------------------------- 29 Cd 1 2.709899213496305e-01 2.709899192952593e-01 2.05437e-09 5.23892e-09 2 -1.078290853636614e-02 -1.078290776987271e-02 7.66493e-10 3.40032e-09 3 6.236648424858587e-02 6.236648316149630e-02 1.08709e-09 1.87612e-09 ----------------------------------------------------------------------------------------------------- 30 Cd 1 -1.484000515646938e-01 -1.484000521347580e-01 5.70064e-10 5.25617e-09 2 -3.237671401270937e-01 -3.237671402823675e-01 1.55274e-10 1.07970e-09 3 2.534356109087332e-01 2.534356102409457e-01 6.67788e-10 2.57759e-09 ----------------------------------------------------------------------------------------------------- 31 Cd 1 -3.930396179699011e-01 -3.930396221983519e-01 4.22845e-09 1.08767e-08 2 -7.155178019453821e-02 -7.155180405759196e-02 2.38631e-08 1.18464e-08 3 -4.356589628130426e-01 -4.356589746674175e-01 1.18544e-08 3.68394e-09 ----------------------------------------------------------------------------------------------------- 32 Cd 1 1.791882935541713e-01 1.791882931730698e-01 3.81102e-10 4.48620e-09 2 -1.564647563166758e-01 -1.564647590546427e-01 2.73797e-09 1.37411e-08 3 -2.863120434634760e-01 -2.863120436388209e-01 1.75345e-10 1.36164e-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 = 31, direction = 2: |F_model - F_numer| error = ----------------------- = 3.33507e-07 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 8.38691e+01 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: F Comment: The letter grade F was assigned because the normalized error in the computation was 8.38691e+01 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.