!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 = 5.670906066894531 | (Configuration in file "config-Ca.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Ca 1 -1.508797652065033e-01 -1.508797689148094e-01 3.70831e-09 7.45420e-09 2 -1.296548119115000e-01 -1.296548118721475e-01 3.93525e-11 7.92935e-10 3 -2.502083637290203e-01 -2.502083772644905e-01 1.35355e-08 3.38258e-09 ----------------------------------------------------------------------------------------------------- 2 Ca 1 5.428691374044936e-02 5.428691413388974e-02 3.93440e-10 2.13460e-09 2 3.881061921287377e-01 3.881061904931615e-01 1.63558e-09 1.84805e-09 3 -1.009602099765282e-01 -1.009602092294041e-01 7.47124e-10 4.58707e-09 ----------------------------------------------------------------------------------------------------- 3 Ca 1 4.507614644734370e-01 4.507614589596491e-01 5.51379e-09 5.01336e-09 2 -8.677945681315669e-02 -8.677945064960135e-02 6.16356e-09 1.14969e-07 * 3 3.959930885447175e-01 3.959930877968841e-01 7.47833e-10 7.41533e-09 ----------------------------------------------------------------------------------------------------- 4 Ca 1 -2.817880692993462e-01 -2.817880632121504e-01 6.08720e-09 6.74729e-09 2 1.247864670682042e-01 1.247864695698279e-01 2.50162e-09 1.94056e-09 3 1.788568307945326e-01 1.788568359426674e-01 5.14813e-09 2.24077e-09 ----------------------------------------------------------------------------------------------------- 5 Ca 1 -1.094095893909998e-02 -1.094095706799353e-02 1.87111e-09 6.22964e-09 2 -1.966962978957670e-01 -1.966962974583532e-01 4.37414e-10 1.73531e-09 3 -2.137529391180478e-01 -2.137529395589619e-01 4.40914e-10 3.87577e-09 ----------------------------------------------------------------------------------------------------- 6 Ca 1 1.239726153436599e-01 1.239726154239156e-01 8.02557e-11 7.54818e-09 2 2.639945390867526e-01 2.639945391382346e-01 5.14820e-11 6.24037e-09 3 -1.091265666974912e-01 -1.091265663083224e-01 3.89169e-10 6.43932e-10 ----------------------------------------------------------------------------------------------------- 7 Ca 1 3.164284205031662e-01 3.164284202909166e-01 2.12250e-10 5.06423e-09 2 -4.878129161767382e-01 -4.878129156857619e-01 4.90976e-10 7.36128e-09 3 -1.142513528599249e-01 -1.142513525852362e-01 2.74689e-10 1.00142e-09 ----------------------------------------------------------------------------------------------------- 8 Ca 1 -5.694420414072603e-01 -5.694420380345823e-01 3.37268e-09 9.22203e-09 2 -1.910509914321094e-01 -1.910509925969625e-01 1.16485e-09 2.50601e-08 * 3 7.673996087818909e-02 7.673996115291326e-02 2.74724e-10 1.05128e-09 ----------------------------------------------------------------------------------------------------- 9 Ca 1 -2.384620115975138e-01 -2.384620104651384e-01 1.13238e-09 2.01422e-09 2 -3.043508431912870e-01 -3.043508431237916e-01 6.74954e-11 3.00389e-09 3 -2.760336660053539e-01 -2.760336653692754e-01 6.36078e-10 6.24185e-09 ----------------------------------------------------------------------------------------------------- 10 Ca 1 1.880850498636677e-01 1.880849959386208e-01 5.39250e-08 3.35320e-09 2 2.776838163697916e-01 2.776838156725374e-01 6.97254e-10 2.56246e-10 3 -3.505231333189999e-01 -3.505231354141628e-01 2.09516e-09 4.86078e-09 ----------------------------------------------------------------------------------------------------- 11 Ca 1 2.012323782116340e-01 2.012323780280028e-01 1.83631e-10 1.15257e-08 2 -3.525850206849963e-01 -3.525850228816649e-01 2.19667e-09 4.07889e-09 3 2.936562513639135e-01 2.936562513541211e-01 9.79239e-12 9.63133e-10 ----------------------------------------------------------------------------------------------------- 12 Ca 1 -1.473400763347149e-01 -1.473400756646611e-01 6.70054e-10 2.56168e-09 2 3.480523321965135e-01 3.480523244969065e-01 7.69961e-09 3.40323e-09 3 3.160141021951527e-01 3.160141009267932e-01 1.26836e-09 8.42001e-10 ----------------------------------------------------------------------------------------------------- 13 Ca 1 -2.299588067747245e-01 -2.299588064859888e-01 2.88736e-10 4.90928e-09 2 -3.560243539703163e-01 -3.560243542329540e-01 2.62638e-10 4.03914e-10 3 -5.844216648385164e-01 -5.844216666321571e-01 1.79364e-09 2.96510e-08 * ----------------------------------------------------------------------------------------------------- 14 Ca 1 9.957571507207760e-02 9.957577089715673e-02 5.58251e-08 3.50054e-09 2 1.931231298444514e-01 1.931231301264117e-01 2.81960e-10 2.04037e-10 3 -2.473594141612498e-01 -2.473594144554824e-01 2.94233e-10 5.24047e-10 ----------------------------------------------------------------------------------------------------- 15 Ca 1 5.972984192680501e-01 5.972984208822221e-01 1.61417e-09 9.82042e-09 2 -3.374230125320152e-01 -3.374230126326154e-01 1.00600e-10 2.82057e-09 3 1.680042259261448e-01 1.680042291701843e-01 3.24404e-09 7.40357e-09 ----------------------------------------------------------------------------------------------------- 16 Ca 1 -1.681423864468020e-03 -1.681423941432785e-03 7.69648e-11 7.02788e-09 2 5.347578399195345e-01 5.347578366508462e-01 3.26869e-09 3.90230e-09 3 1.343080710133631e-01 1.343080713966654e-01 3.83302e-10 6.47839e-08 * ----------------------------------------------------------------------------------------------------- 17 Ca 1 -2.772582448862120e-01 -2.772582435849479e-01 1.30126e-09 3.53137e-09 2 -1.763022159708212e-01 -1.763022165771747e-01 6.06353e-10 2.57994e-09 3 -2.102481593928324e-01 -2.102481594917061e-01 9.88737e-11 3.23187e-08 * ----------------------------------------------------------------------------------------------------- 18 Ca 1 4.003761964456472e-01 4.003761950921658e-01 1.35348e-09 3.93195e-09 2 5.495388112131210e-01 5.495388190910521e-01 7.87793e-09 2.74082e-09 3 -1.759336951235687e-01 -1.759336986653165e-01 3.54175e-09 1.23065e-08 ----------------------------------------------------------------------------------------------------- 19 Ca 1 1.655419221355262e-01 1.655419248784639e-01 2.74294e-09 7.03605e-09 2 -3.166022632748845e-01 -3.166022716617103e-01 8.38683e-09 2.29125e-09 3 2.720554323126163e-01 2.720554478939753e-01 1.55814e-08 4.51318e-08 * ----------------------------------------------------------------------------------------------------- 20 Ca 1 -1.359878703848219e-01 -1.359878701138948e-01 2.70927e-10 2.57758e-09 2 4.270817995599502e-01 4.270817995371411e-01 2.28091e-11 9.22234e-10 3 1.382987460413870e-01 1.382987452683093e-01 7.73078e-10 4.14457e-09 ----------------------------------------------------------------------------------------------------- 21 Ca 1 -4.244565162222189e-01 -4.244565174120939e-01 1.18988e-09 1.75509e-09 2 -2.247187279090017e-01 -2.247187249908287e-01 2.91817e-09 1.63131e-09 3 -2.287648478623474e-01 -2.287648468146322e-01 1.04772e-09 1.78774e-09 ----------------------------------------------------------------------------------------------------- 22 Ca 1 5.176286286179619e-02 5.176286363487560e-02 7.73079e-10 4.12927e-09 2 6.238541812420882e-01 6.238541829889246e-01 1.74684e-09 8.61438e-09 3 2.758002423949279e-01 2.758002419815604e-01 4.13368e-10 1.33043e-09 ----------------------------------------------------------------------------------------------------- 23 Ca 1 9.720982665670030e-02 9.720982668936057e-02 3.26603e-11 3.87191e-09 2 -1.216909077129249e-01 -1.216909078432304e-01 1.30305e-10 3.32441e-09 3 1.779005315082760e-01 1.779005303558910e-01 1.15238e-09 3.99465e-09 ----------------------------------------------------------------------------------------------------- 24 Ca 1 7.191732642129586e-02 7.191732707896396e-02 6.57668e-10 2.09174e-09 2 2.062751504699588e-01 2.062751507369453e-01 2.66986e-10 5.60857e-10 3 -1.298481712846328e-01 -1.298481732633221e-01 1.97869e-09 4.93810e-09 ----------------------------------------------------------------------------------------------------- 25 Ca 1 -4.229660728514064e-01 -4.229660725594436e-01 2.91963e-10 1.39320e-09 2 -4.089576034550051e-01 -4.089576041390265e-01 6.84021e-10 6.89381e-09 3 3.379431453098761e-02 3.379431615423301e-02 1.62325e-09 1.00574e-08 ----------------------------------------------------------------------------------------------------- 26 Ca 1 -1.380274151227890e-01 -1.380274143317723e-01 7.91017e-10 1.55866e-09 2 3.169085881923678e-01 3.169085881196207e-01 7.27471e-11 3.60206e-09 3 -3.777882640165589e-01 -3.777882620325534e-01 1.98401e-09 3.87183e-09 ----------------------------------------------------------------------------------------------------- 27 Ca 1 1.674839861054667e-01 1.674839870406339e-01 9.35167e-10 1.93769e-09 2 -5.684761411159763e-01 -5.684761409661520e-01 1.49824e-10 1.42502e-08 3 1.042745052081003e-01 1.042745047142797e-01 4.93821e-10 1.56313e-09 ----------------------------------------------------------------------------------------------------- 28 Ca 1 -3.338592749875328e-01 -3.338592761518050e-01 1.16427e-09 2.67303e-09 2 1.915742150759379e-01 1.915742149941953e-01 8.17426e-11 1.28787e-09 3 1.205142754013546e-01 1.205142753353591e-01 6.59955e-11 1.04790e-09 ----------------------------------------------------------------------------------------------------- 29 Ca 1 -2.593230940716922e-01 -2.593231049982674e-01 1.09266e-08 2.06101e-09 2 -5.966430794869685e-01 -5.966430829269203e-01 3.43995e-09 2.14303e-09 3 1.259168523824301e-01 1.259168531521465e-01 7.69716e-10 4.35537e-09 ----------------------------------------------------------------------------------------------------- 30 Ca 1 1.183416683361291e-01 1.183416685718969e-01 2.35768e-10 4.29664e-09 2 3.218583931280232e-01 3.218582796318726e-01 1.13496e-07 1.53840e-08 3 1.355745715046630e-01 1.355746770673133e-01 1.05563e-07 4.68198e-09 ----------------------------------------------------------------------------------------------------- 31 Ca 1 3.046191584430227e-01 3.046191493151962e-01 9.12783e-09 1.56066e-09 2 -3.096595282065419e-01 -3.096594045444310e-01 1.23662e-07 2.48638e-08 * 3 2.352127092131123e-01 2.352127151571927e-01 5.94408e-09 1.40322e-06 * ----------------------------------------------------------------------------------------------------- 32 Ca 1 2.134777180685775e-01 2.134777179585461e-01 1.10031e-10 1.85456e-09 2 3.978327162445775e-01 3.978327168273028e-01 5.82725e-10 4.81678e-09 3 1.863057371712046e-01 1.863057294809164e-01 7.69029e-09 6.34524e-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 = 30, direction = 3: |F_model - F_numer| error = ----------------------- = 7.78631e-07 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = Cd | a0 = 3.16304874420166 | (Configuration in file "config-Cd.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Cd 1 -1.799026286885745e+01 -1.208143232819434e+01 5.90883e+00 1.80813e-06 2 -2.970363931899119e+01 -1.902952151207498e+01 1.06741e+01 1.23759e-05 3 -2.629553046880240e+01 -1.795693606418103e+01 8.33859e+00 6.55140e-08 ----------------------------------------------------------------------------------------------------- 2 Cd 1 -3.881963127407242e+00 1.018154100067004e+01 1.40635e+01 1.37636e-06 2 -3.780877280018468e+01 -9.772075748310174e+00 2.80367e+01 4.20086e-07 3 -1.173955793342450e+02 -3.475944303860644e+01 8.26361e+01 3.47066e-06 ----------------------------------------------------------------------------------------------------- 3 Cd 1 4.955028687258633e+01 1.211820587496234e+01 3.74321e+01 1.14476e-05 2 -1.042760537699740e+02 -3.693352920855502e+01 6.73425e+01 2.98279e-05 3 -4.958205681737671e+01 -1.371786928947575e+01 3.58642e+01 1.02078e-05 ----------------------------------------------------------------------------------------------------- 4 Cd 1 -7.426633292653509e+01 -2.758298648032623e+01 4.66833e+01 5.29745e-07 2 7.547408515270394e+01 9.422359379090363e+00 6.60517e+01 6.97055e-05 * 3 -4.342776078707112e+01 -3.544680407655633e+00 3.98831e+01 6.03168e-07 ----------------------------------------------------------------------------------------------------- 5 Cd 1 -1.404834990120964e+01 -1.053074705338464e+01 3.51760e+00 1.35542e-06 2 -3.698640406597244e+01 -2.408168803174213e+01 1.29047e+01 3.84924e-06 3 -3.549597732898370e+01 -2.702000479724921e+01 8.47597e+00 9.66361e-06 ----------------------------------------------------------------------------------------------------- 6 Cd 1 5.001671056508281e+01 2.317470223316689e+01 2.68420e+01 4.10786e-06 2 -3.940055903550162e+01 -4.284110109587126e+00 3.51164e+01 4.92773e-06 3 -5.365565529804377e+01 -2.019146366645014e+01 3.34642e+01 4.39002e-07 ----------------------------------------------------------------------------------------------------- 7 Cd 1 2.922488047867936e+01 2.225296411640561e+01 6.97192e+00 1.79411e-05 2 -2.343423762515843e+01 -1.559217947354148e+01 7.84206e+00 1.48963e-05 3 -9.432718396856470e-01 3.175469594630170e+00 4.11874e+00 5.09759e-08 ----------------------------------------------------------------------------------------------------- 8 Cd 1 7.822169585650998e+01 1.561889264697471e+01 6.26028e+01 1.67316e-08 2 -5.262739693304757e+01 -9.285685347365204e+00 4.33417e+01 1.24833e-08 3 4.897875758213763e+01 1.538703264955485e+01 3.35917e+01 3.24869e-08 ----------------------------------------------------------------------------------------------------- 9 Cd 1 -3.148212754350328e+01 -2.092480021069181e+01 1.05573e+01 5.26880e-08 2 2.544090143156618e+01 1.141672830771111e+01 1.40242e+01 5.32653e-06 3 -3.190876093958212e+01 -2.540264624664575e+01 6.50611e+00 2.06747e-08 ----------------------------------------------------------------------------------------------------- 10 Cd 1 -9.824868632004248e+00 -3.194580181218487e+00 6.63029e+00 1.38251e-08 2 1.232601505250207e+01 9.857832282153987e+00 2.46818e+00 5.14134e-09 3 -2.284551802266700e+01 -1.724351539597484e+01 5.60200e+00 7.49187e-06 ----------------------------------------------------------------------------------------------------- 11 Cd 1 -1.189326413648430e+02 -1.780748453164934e+01 1.01125e+02 4.20662e-06 2 3.994072427737373e+01 6.698227225648897e+00 3.32425e+01 6.92811e-08 3 2.418832691595876e+01 -2.918860121158053e-01 2.44802e+01 2.82213e-09 ----------------------------------------------------------------------------------------------------- 12 Cd 1 -3.478169204831694e+01 -2.672731425474225e+01 8.05438e+00 1.24918e-07 2 -2.832714739113202e+01 -3.018235204782660e+01 1.85520e+00 9.07993e-06 3 5.090739354931330e+01 5.620356859197367e+01 5.29618e+00 9.11147e-06 ----------------------------------------------------------------------------------------------------- 13 Cd 1 -3.182948212099605e+01 -1.140449056058070e+01 2.04250e+01 9.53488e-06 2 1.513320881609524e+01 -6.765925743278727e+00 2.18991e+01 2.53580e-08 3 -1.272772287436936e+02 -3.521279296798500e+01 9.20644e+01 6.70951e-07 ----------------------------------------------------------------------------------------------------- 14 Cd 1 3.044628878467832e+01 1.996361863149635e+01 1.04827e+01 1.60755e-06 2 4.099043967135017e+01 2.674109553800155e+01 1.42493e+01 2.55628e-06 3 -3.487556671586499e+01 -2.363967217426610e+01 1.12359e+01 6.20155e-06 ----------------------------------------------------------------------------------------------------- 15 Cd 1 8.856368796790038e+01 3.201094347618389e+01 5.65527e+01 6.27358e-07 2 2.405926134609577e+01 -4.599187198225617e-01 2.45192e+01 4.31299e-07 3 8.039794979029158e+01 1.907176610875220e+01 6.13262e+01 6.72163e-06 ----------------------------------------------------------------------------------------------------- 16 Cd 1 2.722242806947409e+01 -8.590682013647658e+00 3.58131e+01 8.95445e-06 2 6.405267401850381e+01 2.573218034113563e+01 3.83205e+01 4.38417e-07 3 -6.549605186168569e+01 -1.902090072703622e+01 4.64752e+01 2.93780e-08 ----------------------------------------------------------------------------------------------------- 17 Cd 1 -1.094156278147464e+02 -3.003095153527264e+01 7.93847e+01 1.43439e-05 2 -1.500947463753491e+02 -4.039921587129700e+01 1.09696e+02 8.29193e-07 3 6.763064397009373e+01 1.092225703833035e+01 5.67084e+01 1.38451e-05 ----------------------------------------------------------------------------------------------------- 18 Cd 1 7.366088302966917e+01 2.258155325655503e+01 5.10793e+01 6.30816e-07 2 9.742954581430764e+01 1.241778434308516e+01 8.50118e+01 2.70523e-08 3 -2.421376245930044e+01 -1.376468115252231e+00 2.28373e+01 1.08976e-07 ----------------------------------------------------------------------------------------------------- 19 Cd 1 3.753346256497182e+01 8.782628039504262e+00 2.87508e+01 3.39040e-06 2 -8.952211323552038e+01 -2.781848491176133e+01 6.17036e+01 2.66591e-08 3 8.920880768828572e+01 2.883591320163106e+01 6.03729e+01 6.86004e-07 ----------------------------------------------------------------------------------------------------- 20 Cd 1 -7.010941976955372e+01 -2.395449625619106e+01 4.61549e+01 3.08623e-06 2 8.402201631172827e+01 4.547842870266776e+01 3.85436e+01 3.94020e-06 3 2.919239042295490e+01 -5.864898922956023e+00 3.50573e+01 5.20184e-06 ----------------------------------------------------------------------------------------------------- 21 Cd 1 -5.714505888172510e+01 -1.170339529272232e+01 4.54417e+01 1.30322e-08 2 -4.975493184211500e+01 -2.349730919696045e+01 2.62576e+01 2.02435e-05 3 -5.353992855550638e+01 -1.115541879235531e+01 4.23845e+01 3.35262e-08 ----------------------------------------------------------------------------------------------------- 22 Cd 1 6.416023099530865e+01 2.446056752703000e+01 3.96997e+01 1.27006e-05 2 4.496346163334007e+01 1.262522436886227e+01 3.23382e+01 1.44962e-08 3 -5.427898477185323e+01 -1.159037297216544e+01 4.26886e+01 4.85450e-08 ----------------------------------------------------------------------------------------------------- 23 Cd 1 9.243121050815971e+01 2.511008086648672e+01 6.73211e+01 1.34758e-05 2 -7.967322750275471e+01 -2.262672495440696e+01 5.70465e+01 1.02440e-05 3 8.282517958882593e+01 2.383895840530266e+01 5.89862e+01 2.17392e-08 ----------------------------------------------------------------------------------------------------- 24 Cd 1 -6.811805004101738e+01 -1.417386450102584e+01 5.39442e+01 9.76532e-06 2 5.630518854123018e+01 1.088237649046232e+01 4.54228e+01 2.11211e-06 3 4.725075500556513e+01 2.222025948558782e+01 2.50305e+01 8.51920e-09 ----------------------------------------------------------------------------------------------------- 25 Cd 1 -3.883273671161007e+01 -4.126109726915019e+01 2.42836e+00 6.72119e-08 2 9.662195970182604e+01 9.576117755282671e+01 8.60782e-01 1.50082e-05 3 7.637141456151689e+01 7.864236400435136e+01 2.27095e+00 8.32485e-05 * ----------------------------------------------------------------------------------------------------- 26 Cd 1 -3.395732422474569e+01 2.892820633508737e+00 3.68501e+01 1.02267e-07 2 3.730480148581185e+01 2.784058528940229e+01 9.46422e+00 3.65855e-06 3 7.144284571370505e+01 1.860072861114611e+01 5.28421e+01 6.47852e-08 ----------------------------------------------------------------------------------------------------- 27 Cd 1 3.674061655180688e-01 6.148259078131127e-01 2.47420e-01 5.62409e-08 2 -5.800839020537238e+00 -5.874381586252492e+00 7.35426e-02 6.37978e-05 * 3 5.710047899831958e+00 7.185633587367153e+00 1.47559e+00 4.16625e-08 ----------------------------------------------------------------------------------------------------- 28 Cd 1 -1.642625400905823e+01 -1.728875323766161e+01 8.62499e-01 2.38704e-06 2 -5.527350406508410e+01 -5.484014625653491e+01 4.33358e-01 1.32025e-07 3 -7.591557729394363e+01 -7.491066774545710e+01 1.00491e+00 2.28392e-07 ----------------------------------------------------------------------------------------------------- 29 Cd 1 5.021425784374364e+01 1.464390403389758e+01 3.55704e+01 9.52591e-06 2 3.343323999891790e+01 6.968168685165419e+00 2.64651e+01 3.92109e-06 3 9.611196402248785e+01 2.509491371074814e+01 7.10171e+01 1.72136e-05 ----------------------------------------------------------------------------------------------------- 30 Cd 1 4.897608120713435e+01 3.436321786678256e+01 1.46129e+01 2.83605e-08 2 1.877535866825045e+01 1.487296021759299e+01 3.90240e+00 3.82822e-06 3 2.659695924721787e+01 1.199455388357057e+01 1.46024e+01 2.64792e-08 ----------------------------------------------------------------------------------------------------- 31 Cd 1 2.937011151411092e+01 2.783104561962549e+01 1.53907e+00 5.60617e-06 2 -6.426325044960575e+00 -9.407555734376043e+00 2.98123e+00 2.98146e-07 3 4.282182520959462e+00 5.191877295986259e+00 9.09695e-01 1.40063e-06 ----------------------------------------------------------------------------------------------------- 32 Cd 1 -1.891743043739815e+01 -1.934446316343405e+01 4.27033e-01 8.91572e-07 2 2.283701610467981e+01 2.413592990451762e+01 1.29891e+00 5.64414e-07 3 1.605159275915955e+01 1.653420400057388e+01 4.82611e-01 4.92218e-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 discontinuities. 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 = 4.925930494930708 | (Configuration in file "config-CaCd.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Cd 1 1.777609569190151e-01 1.777609574985122e-01 5.79497e-10 2.26620e-09 2 3.427092929397716e-01 3.427092924881310e-01 4.51641e-10 6.85234e-10 3 2.495637939907637e-01 2.495637940494416e-01 5.86778e-11 5.45911e-09 ----------------------------------------------------------------------------------------------------- 2 Cd 1 7.240730518697600e-02 7.240730526720511e-02 8.02291e-11 2.32500e-11 2 1.885559513484789e-01 1.885559506492690e-01 6.99210e-10 2.31015e-09 3 3.027586622667193e-01 3.027586623054002e-01 3.86809e-11 2.38910e-09 ----------------------------------------------------------------------------------------------------- 3 Cd 1 1.655655379450205e-01 1.655655347633856e-01 3.18163e-09 2.24485e-09 2 2.426200493058957e-01 2.426200493050564e-01 8.39356e-13 2.82224e-09 3 2.287235331121247e-01 2.287235337843175e-01 6.72193e-10 2.33566e-09 ----------------------------------------------------------------------------------------------------- 4 Ca 1 -6.616160181986754e-01 -6.616160186192590e-01 4.20584e-10 3.79620e-09 2 -9.909106202012350e-01 -9.909106195662631e-01 6.34972e-10 3.17977e-08 * 3 2.475701961997488e-01 2.475701960309727e-01 1.68776e-10 5.45691e-08 * ----------------------------------------------------------------------------------------------------- 5 Cd 1 -4.323136137597067e-01 -4.323136127911855e-01 9.68521e-10 5.68421e-10 2 1.596584215479989e-01 1.596584231147803e-01 1.56678e-09 3.94054e-09 3 -1.038689716336811e-01 -1.038689717782348e-01 1.44554e-10 4.68367e-10 ----------------------------------------------------------------------------------------------------- 6 Ca 1 -4.263656587095466e-02 -4.263656537936907e-02 4.91586e-10 1.29161e-09 2 2.222253962412852e-01 2.222253960240306e-01 2.17255e-10 3.70342e-09 3 3.461399483867579e-02 3.461399615458348e-02 1.31591e-09 3.59105e-09 ----------------------------------------------------------------------------------------------------- 7 Ca 1 2.605757258271303e-01 2.605757341304149e-01 8.30328e-09 6.90786e-09 2 1.108772221659475e-01 1.108772118450653e-01 1.03209e-08 1.02130e-08 3 5.252741014320769e-01 5.252741003832797e-01 1.04880e-09 5.43952e-09 ----------------------------------------------------------------------------------------------------- 8 Cd 1 -2.908202105437405e-02 -2.908202145898176e-02 4.04608e-10 8.28016e-09 2 2.270484115077915e-01 2.270484115343284e-01 2.65370e-11 2.57395e-09 3 1.454842975360162e-01 1.454842981447921e-01 6.08776e-10 7.95314e-09 ----------------------------------------------------------------------------------------------------- 9 Ca 1 -1.902454727356529e-01 -1.902454729214225e-01 1.85770e-10 3.57584e-09 2 1.131539637574002e-01 1.131539265514142e-01 3.72060e-08 1.62869e-08 3 -8.039343562521097e-01 -8.039344001863050e-01 4.39342e-08 3.85769e-09 ----------------------------------------------------------------------------------------------------- 10 Cd 1 -1.763451829243433e-01 -1.763451812664553e-01 1.65789e-09 5.46369e-09 2 4.816644258987476e-01 4.816644284829728e-01 2.58423e-09 7.07842e-09 3 -1.437492022451646e-01 -1.437492029554990e-01 7.10334e-10 8.35903e-10 ----------------------------------------------------------------------------------------------------- 11 Ca 1 1.451104318937289e+00 1.451104318019607e+00 9.17681e-10 4.28900e-08 * 2 -4.048168042118218e-01 -4.048168027575105e-01 1.45431e-09 5.98450e-09 3 8.397509309215457e-01 8.397509306151704e-01 3.06375e-10 2.95850e-09 ----------------------------------------------------------------------------------------------------- 12 Cd 1 -3.515644054586824e-01 -3.515644023111601e-01 3.14752e-09 2.26840e-09 2 3.891015975261163e-01 3.891016175197659e-01 1.99936e-08 9.43089e-08 * 3 2.301287018266286e-01 2.301287170637371e-01 1.52371e-08 4.47081e-07 * ----------------------------------------------------------------------------------------------------- 13 Ca 1 5.363900803075614e-01 5.363900799140466e-01 3.93515e-10 3.26243e-10 2 -5.639065151555038e-01 -5.639065127774004e-01 2.37810e-09 3.92992e-09 3 -3.994097420945197e-01 -3.994097415252281e-01 5.69292e-10 4.54866e-09 ----------------------------------------------------------------------------------------------------- 14 Cd 1 -2.949580859982335e-01 -2.949580873035104e-01 1.30528e-09 6.58669e-09 2 -3.370962261228315e-01 -3.370962264793617e-01 3.56530e-10 5.80965e-09 3 3.009589751423193e-01 3.009589763019358e-01 1.15962e-09 3.77428e-09 ----------------------------------------------------------------------------------------------------- 15 Cd 1 -1.811204243713780e-01 -1.811204254713427e-01 1.09996e-09 3.63253e-09 2 1.026979924855427e-02 1.026981030970622e-02 1.10612e-08 7.81054e-09 3 -1.150071126229934e-01 -1.150071102023772e-01 2.42062e-09 2.40278e-09 ----------------------------------------------------------------------------------------------------- 16 Cd 1 5.910846881234823e-02 5.910846916410700e-02 3.51759e-10 3.19888e-09 2 2.453216237715696e-01 2.453216179237406e-01 5.84783e-09 2.93065e-08 * 3 5.180862575017890e-01 5.180862569748897e-01 5.26899e-10 3.70345e-09 ----------------------------------------------------------------------------------------------------- 17 Ca 1 -6.829287134713095e-01 -6.829287119149638e-01 1.55635e-09 6.80073e-09 2 -7.661986308653780e-01 -7.661986340380594e-01 3.17268e-09 1.55090e-09 3 -1.090686897535084e+00 -1.090686899049222e+00 1.51414e-09 5.22151e-09 ----------------------------------------------------------------------------------------------------- 18 Ca 1 3.977388637149017e-01 3.977388630605731e-01 6.54329e-10 1.08104e-08 2 1.140278778424772e+00 1.140278762051872e+00 1.63729e-08 6.03777e-09 3 -1.581260539053378e+00 -1.581260537321548e+00 1.73183e-09 4.72776e-09 ----------------------------------------------------------------------------------------------------- 19 Ca 1 6.190284024869822e-01 6.190284018610087e-01 6.25973e-10 2.92258e-08 * 2 -1.039093817593396e+00 -1.039093814723223e+00 2.87017e-09 1.41374e-09 3 1.366030322400564e+00 1.366030321380365e+00 1.02020e-09 3.51000e-09 ----------------------------------------------------------------------------------------------------- 20 Ca 1 -8.386096294541913e-01 -8.386096274156860e-01 2.03851e-09 4.69861e-08 * 2 6.911635141265687e-01 6.911634760135531e-01 3.81130e-08 6.27120e-09 3 7.081536828795679e-01 7.081536839429684e-01 1.06340e-09 7.27007e-08 * ----------------------------------------------------------------------------------------------------- 21 Ca 1 2.784697885430797e-01 2.784697709151471e-01 1.76279e-08 1.02085e-08 2 -3.703810353744481e-01 -3.703810353481993e-01 2.62487e-11 3.29992e-09 3 -4.980713523435784e-01 -4.980713274970795e-01 2.48465e-08 7.57308e-09 ----------------------------------------------------------------------------------------------------- 22 Cd 1 -4.229387441789899e-01 -4.229387432749646e-01 9.04025e-10 1.97970e-09 2 -2.706456965184759e-01 -2.706456972545334e-01 7.36057e-10 8.41459e-09 3 -2.255436881839109e-01 -2.255436911922353e-01 3.00832e-09 1.02122e-08 ----------------------------------------------------------------------------------------------------- 23 Cd 1 -2.037101018277954e-01 -2.037101022839629e-01 4.56168e-10 2.92411e-10 2 3.272578354329693e-01 3.272578359022029e-01 4.69234e-10 1.53732e-09 3 -1.832603012484159e-01 -1.832603010987113e-01 1.49705e-10 2.38399e-09 ----------------------------------------------------------------------------------------------------- 24 Ca 1 -2.217158771947668e-01 -2.217158800530925e-01 2.85833e-09 7.75397e-09 2 -1.854443250954458e-01 -1.854443249497522e-01 1.45694e-10 7.28078e-09 3 2.958608664647284e-01 2.958608661453729e-01 3.19355e-10 2.69538e-09 ----------------------------------------------------------------------------------------------------- 25 Cd 1 -9.718757157925803e-02 -9.718756916960401e-02 2.40965e-09 2.92576e-09 2 3.927146756261543e-02 3.927146574744676e-02 1.81517e-09 1.41370e-08 3 -4.424443001485840e-01 -4.424443021191045e-01 1.97052e-09 3.16330e-09 ----------------------------------------------------------------------------------------------------- 26 Ca 1 -3.026271349868224e-01 -3.026271361041809e-01 1.11736e-09 4.28590e-09 2 -1.131398800965239e-02 -1.131399932496590e-02 1.13153e-08 1.66280e-08 3 -9.219913824148966e-01 -9.219913836421595e-01 1.22726e-09 7.95604e-09 ----------------------------------------------------------------------------------------------------- 27 Cd 1 5.628382655013996e-01 5.628382651392524e-01 3.62147e-10 8.30276e-09 2 3.475717522971815e-01 3.475717514821440e-01 8.15037e-10 1.28419e-08 3 3.861638080056581e-01 3.861638079575481e-01 4.81101e-11 8.92676e-09 ----------------------------------------------------------------------------------------------------- 28 Cd 1 1.250933308544853e-01 1.250933312253789e-01 3.70894e-10 3.96573e-09 2 -3.027506463885661e-01 -3.027506513159889e-01 4.92742e-09 1.45778e-08 3 -9.785559247770473e-02 -9.785559275925108e-02 2.81546e-10 1.04864e-09 ----------------------------------------------------------------------------------------------------- 29 Cd 1 -3.993833788571054e-01 -3.993833796658864e-01 8.08781e-10 4.49501e-08 * 2 -1.174049231428891e-02 -1.174049126925730e-02 1.04503e-09 1.63187e-08 3 2.722183348619078e-01 2.722183333587522e-01 1.50316e-09 1.66870e-09 ----------------------------------------------------------------------------------------------------- 30 Ca 1 4.198231344455450e-02 4.198231352256242e-02 7.80079e-11 4.17063e-09 2 -2.053052449218296e-01 -2.053052453542792e-01 4.32450e-10 1.12606e-08 3 -8.014839010728680e-01 -8.014839004457696e-01 6.27098e-10 2.30524e-09 ----------------------------------------------------------------------------------------------------- 31 Ca 1 7.604971190389124e-01 7.604971206020796e-01 1.56317e-09 4.04344e-09 2 3.620008179309304e-01 3.620008171163623e-01 8.14568e-10 2.34008e-09 3 4.822774895427593e-04 4.822924354522163e-04 1.49459e-08 3.11507e-09 ----------------------------------------------------------------------------------------------------- 32 Ca 1 2.042246440258414e-02 2.042247482382805e-02 1.04212e-08 2.35048e-09 2 -1.811462782617216e-01 -1.811462784929982e-01 2.31277e-10 7.55166e-09 3 7.567446024565129e-01 7.567446044526013e-01 1.99609e-09 7.49079e-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 = 31, direction = 3: |F_model - F_numer| error = ----------------------- = 3.09893e-05 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.