!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : Sim_LAMMPS_BOP_ZhouWardFoster_2015_CCu__SM_784926969362_000 Supported species : C Cu 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 = C | a0 = 2.7965469360351562 | (Configuration in file "config-C.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 C 1 -9.032212716095050e-01 -9.032212713495552e-01 2.59950e-10 1.02428e-09 2 6.364734491003676e+00 6.364734491016161e+00 1.24842e-11 2.02098e-09 3 5.358173939260894e+00 5.358173939216210e+00 4.46843e-11 2.41758e-09 ----------------------------------------------------------------------------------------------------- 2 C 1 5.657365481612946e+00 5.657365481710078e+00 9.71321e-11 3.44515e-09 2 -5.277297944395741e+00 -5.277297944250187e+00 1.45554e-10 2.38544e-09 3 -3.551934131364936e-01 -3.551934124704157e-01 6.66078e-10 2.50064e-09 ----------------------------------------------------------------------------------------------------- 3 C 1 1.326792602357231e+00 1.326792602396612e+00 3.93818e-11 4.25212e-09 2 1.675498263311463e-01 1.675498265058023e-01 1.74656e-10 2.83572e-09 3 4.908858656363604e+00 4.908858656071950e+00 2.91654e-10 5.68769e-08 * ----------------------------------------------------------------------------------------------------- 4 C 1 -3.004270435364649e+00 -3.004270434632248e+00 7.32401e-10 2.32351e-08 * 2 -5.207298467299440e+00 -5.207298468164336e+00 8.64897e-10 6.96230e-09 3 -7.049318481931241e+00 -7.049318481242396e+00 6.88845e-10 2.60968e-09 ----------------------------------------------------------------------------------------------------- 5 C 1 -5.065059321028228e+00 -5.065059321182003e+00 1.53775e-10 5.36865e-09 2 5.069244487652119e+00 5.069244487751813e+00 9.96945e-11 4.07009e-09 3 -3.069661966353629e+00 -3.069661966490882e+00 1.37254e-10 2.15672e-09 ----------------------------------------------------------------------------------------------------- 6 C 1 8.899284248089441e-01 8.899284245632179e-01 2.45726e-10 2.18119e-09 2 -2.060255058593087e+00 -2.060255058634129e+00 4.10427e-11 1.08000e-09 3 1.012415113807946e+00 1.012415113548392e+00 2.59553e-10 2.30038e-09 ----------------------------------------------------------------------------------------------------- 7 C 1 3.148637460558739e+00 3.148637458542895e+00 2.01584e-09 5.93820e-09 2 -1.755370311963517e+00 -1.755370315647487e+00 3.68397e-09 8.71376e-09 3 -2.019304967925878e+00 -2.019304966344334e+00 1.58154e-09 3.08384e-09 ----------------------------------------------------------------------------------------------------- 8 C 1 -4.314115085368066e+00 -4.314115085429748e+00 6.16822e-11 2.18505e-09 2 1.233133079335674e+00 1.233133078994961e+00 3.40713e-10 6.61517e-09 3 4.226345614201467e+00 4.226345613801168e+00 4.00298e-10 7.27127e-09 ----------------------------------------------------------------------------------------------------- 9 C 1 -1.709611885814540e+00 -1.709611886112792e+00 2.98252e-10 1.23776e-09 2 2.379800901746193e+00 2.379800902541497e+00 7.95303e-10 8.89816e-10 3 2.987488147594873e+00 2.987488147096416e+00 4.98457e-10 2.68531e-09 ----------------------------------------------------------------------------------------------------- 10 C 1 -8.947264284336004e-01 -8.947264279218113e-01 5.11789e-10 2.55651e-09 2 4.465396378680116e+00 4.465396378623875e+00 5.62412e-11 1.96051e-09 3 -1.388222195608522e+00 -1.388222194663802e+00 9.44720e-10 4.84942e-09 ----------------------------------------------------------------------------------------------------- 11 C 1 -5.578517736354615e+00 -5.578517736587794e+00 2.33179e-10 5.84240e-09 2 -8.099330582145752e+00 -8.099330582361532e+00 2.15779e-10 1.96807e-08 * 3 9.335223995956351e-01 9.335224006247923e-01 1.02916e-09 3.06498e-09 ----------------------------------------------------------------------------------------------------- 12 C 1 -5.052954930093895e-02 -5.052954903118773e-02 2.69751e-10 2.29647e-09 2 -3.216695987522585e+00 -3.216695988663425e+00 1.14084e-09 6.22234e-09 3 -1.819918446297867e+00 -1.819918445598544e+00 6.99323e-10 8.57266e-09 ----------------------------------------------------------------------------------------------------- 13 C 1 5.457627472821412e-01 5.457627468397308e-01 4.42410e-10 2.56679e-09 2 -4.687087510235145e+00 -4.687087510991122e+00 7.55978e-10 8.81667e-09 3 -1.063682002522266e+01 -1.063682002599820e+01 7.75547e-10 9.45777e-10 ----------------------------------------------------------------------------------------------------- 14 C 1 1.847758698388132e+00 1.847758697031093e+00 1.35704e-09 4.75023e-09 2 1.417441914211316e+00 1.417441914829108e+00 6.17792e-10 1.80621e-09 3 -1.170463163269854e+00 -1.170463163262740e+00 7.11475e-12 2.06005e-09 ----------------------------------------------------------------------------------------------------- 15 C 1 1.120474331595626e+01 1.120474331477782e+01 1.17843e-09 3.14334e-09 2 1.315973101636577e+00 1.315973102130841e+00 4.94264e-10 2.89542e-09 3 2.461644882794233e+00 2.461644882916009e+00 1.21776e-10 5.12823e-09 ----------------------------------------------------------------------------------------------------- 16 C 1 -4.858147035338625e+00 -4.858147034486760e+00 8.51865e-10 9.19744e-10 2 1.349742881510370e+01 1.349742881564468e+01 5.40981e-10 6.81134e-09 3 3.586253820243902e+00 3.586253821061505e+00 8.17603e-10 2.73728e-09 ----------------------------------------------------------------------------------------------------- 17 C 1 -3.479995467087435e+00 -3.479995467347426e+00 2.59992e-10 2.40952e-09 2 -1.252176359162756e+00 -1.252176358615649e+00 5.47107e-10 4.93132e-09 3 8.761103271507822e-01 8.761103276426048e-01 4.91823e-10 2.69504e-09 ----------------------------------------------------------------------------------------------------- 18 C 1 4.875117344203515e+00 4.875117344213282e+00 9.76730e-12 7.46070e-09 2 1.599257909557032e+00 1.599257910434534e+00 8.77502e-10 1.27205e-08 3 -2.353197121372629e+00 -2.353197121747815e+00 3.75185e-10 2.28723e-08 * ----------------------------------------------------------------------------------------------------- 19 C 1 -4.414140509343524e-02 -4.414140456071589e-02 5.32719e-10 3.61473e-09 2 6.086243213506399e-01 6.086243216235655e-01 2.72926e-10 1.66125e-09 3 2.709104910197010e+00 2.709104909868736e+00 3.28274e-10 2.15138e-09 ----------------------------------------------------------------------------------------------------- 20 C 1 -4.331045727412075e-01 -4.331045728141072e-01 7.28997e-11 5.07533e-09 2 -2.450271499574259e+00 -2.450271498524052e+00 1.05021e-09 3.72391e-09 3 1.343922115363978e-01 1.343922112974197e-01 2.38978e-10 1.37275e-08 ----------------------------------------------------------------------------------------------------- 21 C 1 3.840864333822782e+00 3.840864334397407e+00 5.74625e-10 6.00456e-09 2 -7.092751182654933e-01 -7.092751177971535e-01 4.68340e-10 4.73036e-09 3 5.650115140557596e+00 5.650115138736495e+00 1.82110e-09 4.27186e-09 ----------------------------------------------------------------------------------------------------- 22 C 1 1.968410344483948e+00 1.968410345348697e+00 8.64750e-10 3.70875e-09 2 -2.213821765270940e-01 -2.213821767383093e-01 2.11215e-10 8.69167e-09 3 2.268685634719303e+00 2.268685634652435e+00 6.68683e-11 1.09740e-08 ----------------------------------------------------------------------------------------------------- 23 C 1 -4.967371436960504e+00 -4.967371437202774e+00 2.42270e-10 9.11357e-10 2 3.888987389210438e-01 3.888987390809260e-01 1.59882e-10 1.05920e-09 3 -6.143080952287810e+00 -6.143080952419285e+00 1.31475e-10 1.57711e-09 ----------------------------------------------------------------------------------------------------- 24 C 1 -2.101508045446151e+00 -2.101508045497344e+00 5.11928e-11 1.06877e-09 2 -2.364874585871172e+00 -2.364874585358498e+00 5.12674e-10 1.13222e-09 3 -3.090692653494192e+00 -3.090692654141424e+00 6.47232e-10 2.19745e-08 * ----------------------------------------------------------------------------------------------------- 25 C 1 -5.737291232995040e-01 -5.737291246142727e-01 1.31477e-09 5.92248e-09 2 -4.954986870592451e-01 -4.954986823945056e-01 4.66474e-09 6.26277e-09 3 -5.855777747215590e+00 -5.855777748018482e+00 8.02893e-10 4.46480e-09 ----------------------------------------------------------------------------------------------------- 26 C 1 1.367029465755793e+00 1.367029465954750e+00 1.98957e-10 3.21654e-09 2 7.577234713184759e+00 7.577234714017727e+00 8.32967e-10 7.21419e-10 3 -1.004104881123675e+01 -1.004104881053635e+01 7.00403e-10 9.60176e-09 ----------------------------------------------------------------------------------------------------- 27 C 1 -4.654790439864491e+00 -4.654790439820140e+00 4.43512e-11 2.27083e-09 2 1.308905499989428e+00 1.308905500027544e+00 3.81166e-11 2.99507e-09 3 1.091892165419456e+01 1.091892165438995e+01 1.95394e-10 2.97359e-09 ----------------------------------------------------------------------------------------------------- 28 C 1 1.505771560888909e+00 1.505771561227012e+00 3.38102e-10 1.10590e-09 2 -3.118598096690440e+00 -3.118598096915917e+00 2.25478e-10 5.92549e-09 3 3.197523914747491e+00 3.197523915000680e+00 2.53190e-10 9.72127e-10 ----------------------------------------------------------------------------------------------------- 29 C 1 2.319279456378841e-01 2.319279497391820e-01 4.10130e-09 1.98268e-08 * 2 -5.237343982927913e+00 -5.237343981330314e+00 1.59760e-09 7.36107e-09 3 -3.007586454228330e+00 -3.007586455092612e+00 8.64282e-10 8.38824e-09 ----------------------------------------------------------------------------------------------------- 30 C 1 1.421780668869063e+00 1.421780668999972e+00 1.30910e-10 3.30694e-09 2 -4.802573419969502e+00 -4.802573420139409e+00 1.69907e-10 7.57013e-10 3 1.469780328027289e+00 1.469780328295205e+00 2.67916e-10 3.44073e-09 ----------------------------------------------------------------------------------------------------- 31 C 1 7.599033827858167e-01 7.599033809140948e-01 1.87172e-09 5.59438e-09 2 4.383166510129199e+00 4.383166511530336e+00 1.40114e-09 3.11223e-09 3 -2.100187920984638e+00 -2.100187921343879e+00 3.59241e-10 3.95003e-09 ----------------------------------------------------------------------------------------------------- 32 C 1 2.041045461693374e+00 2.041045461267534e+00 4.25840e-10 1.47611e-08 2 -8.214609006295164e-01 -8.214609003264914e-01 3.03025e-10 2.14219e-09 3 7.401137625573117e+00 7.401137624847629e+00 7.25488e-10 5.94219e-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 = 19, direction = 1: |F_model - F_numer| error = ----------------------- = 1.20685e-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 = Cu | a0 = 3.6073837280273438 | (Configuration in file "config-Cu.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 Cu 1 -2.728702368296497e+00 -2.728702367688122e+00 6.08376e-10 4.78940e+02 * 2 2.634332609626990e-01 2.634332607420312e-01 2.20668e-10 4.57760e-08 3 -3.437556109148681e+00 -3.437556110309093e+00 1.16041e-09 4.18296e-08 ----------------------------------------------------------------------------------------------------- 2 Cu 1 3.834803356936575e+04 -1.641146643646207e+01 3.83644e+04 4.98098e-08 2 -1.662552271733987e+04 5.387813098213355e+00 1.66309e+04 2.66565e-03 3 1.785785410040170e+04 -8.097299474575896e-01 1.78587e+04 2.52841e+02 * ----------------------------------------------------------------------------------------------------- 3 Cu 1 8.252958852640018e+01 8.164094811564605e+01 8.88640e-01 1.09727e-01 2 -1.138287004024694e+00 -9.751939179734508e-01 1.63093e-01 1.91525e+00 3 -8.309098252099908e+01 -8.434855587694602e+01 1.25757e+00 3.31093e+00 ----------------------------------------------------------------------------------------------------- 4 Cu 1 4.172106552593248e+04 2.033921796709773e+01 4.17007e+04 3.09624e+02 * 2 -1.643312757511569e+04 4.869056727856858e-01 1.64336e+04 4.75318e-07 3 3.410426783167606e+04 4.755879101362040e+00 3.40995e+04 1.40800e-07 ----------------------------------------------------------------------------------------------------- 5 Cu 1 1.027162689349957e+02 1.021726399277588e+02 5.43629e-01 9.10848e+00 2 -2.685751012248484e+02 -2.833936034849128e+02 1.48185e+01 2.84190e+01 * 3 -1.802265783342920e+02 -1.815894488720500e+02 1.36287e+00 8.20697e+00 ----------------------------------------------------------------------------------------------------- 6 Cu 1 1.039728430838115e+02 1.037778791436304e+02 1.94964e-01 2.11144e+00 2 7.779109400548789e+01 8.026738762718459e+01 2.47629e+00 4.30186e+00 3 -5.035377823630026e+01 -5.062706985407907e+01 2.73292e-01 1.36476e+00 ----------------------------------------------------------------------------------------------------- 7 Cu 1 -3.927203129354759e+04 2.926418224942144e+00 3.92750e+04 2.21565e-07 2 1.687969630371912e+04 -1.104982396041313e+00 1.68808e+04 9.67513e+00 3 -1.868444096318043e+04 -3.379310475273099e+01 1.86506e+04 1.04880e+00 ----------------------------------------------------------------------------------------------------- 8 Cu 1 7.741487604149453e+02 7.726941750195058e+02 1.45459e+00 3.52977e+00 2 -5.120651584545151e+01 -4.954942209461564e+01 1.65709e+00 1.36479e+01 3 9.903842128129829e+02 9.977155532183796e+02 7.33134e+00 1.70724e+01 * ----------------------------------------------------------------------------------------------------- 9 Cu 1 6.975449967815954e-01 6.975449963702525e-01 4.11343e-10 1.43973e-08 2 -1.792301776544109e+00 -1.792301771901515e+00 4.64259e-09 2.08793e-08 3 -2.092026252447999e+00 -2.092026255047785e+00 2.59979e-09 6.07035e-09 ----------------------------------------------------------------------------------------------------- 10 Cu 1 4.912906724870110e+00 4.972606165298091e+00 5.96994e-02 3.84299e-01 2 9.677767107184305e+00 9.684141948747088e+00 6.37484e-03 9.90706e-02 3 -2.085013139160808e+01 -2.094923119649399e+01 9.90998e-02 1.91602e-01 ----------------------------------------------------------------------------------------------------- 11 Cu 1 -1.633180524215245e+01 -1.387905926987327e+01 2.45275e+00 1.70843e+01 * 2 -9.532512300692296e+01 -9.643609479800911e+01 1.11097e+00 3.09320e+01 * 3 -2.821505181637477e+01 -2.816598644326074e+01 4.90654e-02 4.72342e-01 ----------------------------------------------------------------------------------------------------- 12 Cu 1 -3.170075090840363e+01 -3.149776588408761e+01 2.02985e-01 7.89996e-01 2 5.750795976864269e+00 5.893759924069331e+00 1.42964e-01 1.54956e+00 3 -1.871051018873324e+00 -1.925275526266714e+00 5.42245e-02 3.38023e-01 ----------------------------------------------------------------------------------------------------- 13 Cu 1 1.433451997156033e+01 8.847707308916702e+00 5.48681e+00 1.65566e-01 2 2.434943974633865e+01 2.687311576642872e+01 2.52368e+00 4.07883e-01 3 -1.757234954696439e+01 -1.774295938051694e+01 1.70610e-01 6.06498e-01 ----------------------------------------------------------------------------------------------------- 14 Cu 1 -2.684342005448821e+00 -2.684341984982634e+00 2.04662e-08 5.74419e-06 2 2.475259066549255e+00 2.475259195951464e+00 1.29402e-07 3.01950e-07 3 -3.150031404234578e+00 -3.150031403612335e+00 6.22243e-10 7.37838e-08 ----------------------------------------------------------------------------------------------------- 15 Cu 1 -8.636213451734207e+03 -3.132497926811844e+00 8.63308e+03 3.47975e-08 2 7.359171725961448e+03 -8.856482491268027e+00 7.36803e+03 3.85511e-06 3 -1.109644263515503e+05 -4.760594670695285e+01 1.10917e+05 6.06805e+01 * ----------------------------------------------------------------------------------------------------- 16 Cu 1 7.181227436638673e+01 7.199073997945088e+01 1.78466e-01 2.00601e+00 2 5.903461569989880e+01 5.897422451404889e+01 6.03912e-02 6.06199e-01 3 -3.322822279299508e+01 -3.353590377987173e+01 3.07681e-01 1.47637e+00 ----------------------------------------------------------------------------------------------------- 17 Cu 1 -7.905019260996647e+01 -3.011742309241988e+01 4.89328e+01 4.92200e+01 * 2 -1.879635433767251e+01 -1.922534646329407e+01 4.28992e-01 2.62970e+00 3 8.162950346272760e+01 8.157529263202099e+01 5.42108e-02 2.68765e+00 ----------------------------------------------------------------------------------------------------- 18 Cu 1 -4.175947821133537e+04 -3.103725172610259e+01 4.17284e+04 5.36206e+01 * 2 1.648236893360710e+04 3.197994403166286e+01 1.64504e+04 2.12666e+00 3 -3.413419605546165e+04 -3.077901637958097e+01 3.41034e+04 1.87460e+00 ----------------------------------------------------------------------------------------------------- 19 Cu 1 -7.757755737706366e+00 -7.606058069605286e+00 1.51698e-01 3.82074e+00 2 -1.068444787131967e+01 -1.092673611270276e+01 2.42288e-01 9.54247e-02 3 2.065854196896172e+01 2.071971259935399e+01 6.11706e-02 1.03235e+00 ----------------------------------------------------------------------------------------------------- 20 Cu 1 -8.996825725855169e+01 -9.096227424476147e+01 9.94017e-01 2.82441e+00 2 -3.028050684876067e+02 -2.981276493442275e+02 4.67742e+00 2.35091e+00 3 2.449678410659241e+02 2.230161955122284e+02 2.19516e+01 7.54044e+01 * ----------------------------------------------------------------------------------------------------- 21 Cu 1 -5.175473823306405e+01 -5.440149897449719e+01 2.64676e+00 2.97474e+01 * 2 -5.557350121891039e+01 -6.139586607326272e+01 5.82236e+00 5.69572e+00 3 5.790029553168250e+01 5.738305078946985e+01 5.17245e-01 1.84806e+00 ----------------------------------------------------------------------------------------------------- 22 Cu 1 1.892335276677208e+01 1.923795234953010e+01 3.14600e-01 5.16849e-01 2 7.724922068859595e+01 7.707247357311060e+01 1.76747e-01 2.20170e+00 3 -6.317892176210340e+01 -6.369189000608697e+01 5.12968e-01 5.18151e+00 ----------------------------------------------------------------------------------------------------- 23 Cu 1 7.595755090818148e-01 3.939115667396571e-01 3.65664e-01 6.69803e-01 2 -7.852132961467156e+01 -7.936167083795061e+01 8.40341e-01 4.22235e-01 3 7.146150132772290e+01 7.282029619277577e+01 1.35879e+00 2.39107e+00 ----------------------------------------------------------------------------------------------------- 24 Cu 1 1.414117952972386e+01 1.391781405259642e+01 2.23365e-01 6.96883e-01 2 1.367385428281990e+01 1.353179861639604e+01 1.42056e-01 8.35729e-01 3 3.531643683177966e+01 3.487669795422621e+01 4.39739e-01 8.72399e-01 ----------------------------------------------------------------------------------------------------- 25 Cu 1 9.483199819780197e+01 9.665004046386126e+01 1.81804e+00 7.64223e+01 * 2 1.888180234013154e+02 1.849895555927977e+02 3.82847e+00 8.78782e+00 3 -3.446981323690507e+02 -3.457835825715215e+02 1.08545e+00 1.17312e+01 ----------------------------------------------------------------------------------------------------- 26 Cu 1 -2.782952247672684e+01 -2.776815078755262e+01 6.13717e-02 8.07348e-01 2 3.554144709793314e+01 3.582004998394014e+01 2.78603e-01 1.16343e+00 3 7.393961948946759e+01 7.538572992071963e+01 1.44611e+00 2.06583e+00 ----------------------------------------------------------------------------------------------------- 27 Cu 1 -2.796684413199076e+01 -2.784744114617699e+01 1.19403e-01 1.59326e+00 2 -9.128018597537479e+01 -9.140428532064736e+01 1.24099e-01 7.32188e-01 3 -1.029376274671158e+00 -6.664727660025853e-01 3.62904e-01 7.31405e-08 ----------------------------------------------------------------------------------------------------- 28 Cu 1 -2.434884536271298e+01 -2.431296358605052e+01 3.58818e-02 1.87973e+00 2 1.046343391073659e+02 1.050585750112703e+02 4.24236e-01 2.16899e+00 3 8.533392531142648e+01 8.635671282555805e+01 1.02279e+00 5.69179e+01 * ----------------------------------------------------------------------------------------------------- 29 Cu 1 -3.841914558916829e+01 -3.812548258345933e+01 2.93663e-01 1.46062e+00 2 -8.223395189122542e+00 -7.908846645723495e+00 3.14549e-01 2.41091e+01 * 3 3.328713355674685e+01 3.472715225833957e+01 1.44002e+00 3.48514e+00 ----------------------------------------------------------------------------------------------------- 30 Cu 1 -2.077004784450850e+00 -2.185909489195287e+00 1.08905e-01 1.65221e-08 2 8.641474884096732e+00 8.694918902183529e+00 5.34440e-02 4.39118e-01 3 9.419321149452438e+00 9.634209114409236e+00 2.14888e-01 1.11935e+00 ----------------------------------------------------------------------------------------------------- 31 Cu 1 8.660839808882691e+03 -2.214926701092924e+00 8.66305e+03 6.74786e-07 2 -7.359151196113916e+03 4.930978212459057e-02 7.35920e+03 1.13626e-08 3 1.109258467269070e+05 1.700096229733720e+00 1.10924e+05 5.15095e-02 ----------------------------------------------------------------------------------------------------- 32 Cu 1 5.662114612177064e+01 5.040261674708904e+01 6.21853e+00 2.85065e+00 2 7.258537250885551e+01 7.278687751433179e+01 2.01505e-01 1.00556e+00 3 2.379056852885207e+01 2.009751212597848e+01 3.69306e+00 4.57714e+00 ----------------------------------------------------------------------------------------------------- * 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 = 2: |F_model - F_numer| error = ----------------------- = 1.49244e+05 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 = C Cu | a0 = 5.1892800952540785 | (Configuration in file "config-CCu.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 C 1 -1.405825210205041e-01 -1.405825210220715e-01 1.56739e-12 4.27069e-11 2 -7.089203605330055e-02 -7.089203605533363e-02 2.03308e-12 3.16147e-11 3 1.723332651802609e-02 1.723332651808461e-02 5.85226e-14 2.29694e-12 ----------------------------------------------------------------------------------------------------- 2 Cu 1 -3.671506342373727e-01 -3.671506342364824e-01 8.90232e-13 5.10651e-10 2 1.331609017632387e+00 1.331609017707301e+00 7.49136e-11 6.55504e-10 3 7.447316882351190e-01 7.447316883575298e-01 1.22411e-10 1.95547e-10 ----------------------------------------------------------------------------------------------------- 3 C 1 -4.723685897681991e-01 -4.819515457815622e-01 9.58296e-03 2.00450e-02 * 2 -3.315283522594487e-01 -3.534414903310860e-01 2.19131e-02 8.82440e-11 3 -2.487114350779299e-01 -2.475603166707956e-01 1.15112e-03 2.72574e-02 * ----------------------------------------------------------------------------------------------------- 4 Cu 1 1.034053763307994e+00 1.034053763326643e+00 1.86491e-11 5.33400e-10 2 1.312783952977244e+00 1.312783953081911e+00 1.04667e-10 3.99801e-10 3 -1.156639603588848e+00 -1.156639603670167e+00 8.13192e-11 2.01653e-09 ----------------------------------------------------------------------------------------------------- 5 C 1 1.638206564818628e-02 1.638206564776381e-02 4.22471e-13 7.94242e-12 2 -1.676368473089182e-02 -1.676368473212288e-02 1.23106e-12 1.76737e-12 3 5.129900142045495e-02 5.129900142077116e-02 3.16212e-13 1.50409e-11 ----------------------------------------------------------------------------------------------------- 6 C 1 -3.265844716634093e-02 -3.265844716749521e-02 1.15428e-12 6.98413e-12 2 9.236574533944394e-04 9.236574534226908e-04 2.82514e-14 3.21253e-13 3 5.112905248447341e-02 5.112905248515580e-02 6.82385e-13 7.92252e-12 ----------------------------------------------------------------------------------------------------- 7 C 1 -3.098675191629031e-02 -3.098675191766225e-02 1.37194e-12 2.80078e-11 2 3.274066389155415e-02 3.274066389093370e-02 6.20448e-13 7.26773e-13 3 6.113908358155760e-02 6.113908358283666e-02 1.27907e-12 1.59118e-11 ----------------------------------------------------------------------------------------------------- 8 C 1 9.218162155967404e-01 9.514117500494282e-01 2.95955e-02 3.13797e-02 * 2 -2.819176339525190e-01 -2.872461338968711e-01 5.32850e-03 8.90940e-03 * 3 -6.049312015566651e-01 -6.737321660077603e-01 6.88010e-02 4.34270e-10 ----------------------------------------------------------------------------------------------------- 9 Cu 1 5.124705258904187e-01 5.124705254522145e-01 4.38204e-10 8.22109e-10 2 -9.687813499198249e-02 -9.687813507740177e-02 8.54193e-11 3.94385e-10 3 1.674601827029709e+00 1.674601826957488e+00 7.22213e-11 5.95608e-10 ----------------------------------------------------------------------------------------------------- 10 C 1 6.200388849233859e-01 6.157878934820094e-01 4.25099e-03 1.75443e-02 * 2 3.410799874793977e-01 3.699759670616457e-01 2.88960e-02 5.12907e-09 3 -9.279593446483504e-01 -9.507493235234820e-01 2.27900e-02 4.17817e-02 * ----------------------------------------------------------------------------------------------------- 11 Cu 1 -1.825037213800250e+00 -1.819182436998164e+00 5.85478e-03 3.12111e-02 * 2 -1.102256124463177e+00 -1.051268698945184e+00 5.09874e-02 4.01598e-02 * 3 -5.714008107790313e-01 -5.025998461330471e-01 6.88010e-02 4.94571e-10 ----------------------------------------------------------------------------------------------------- 12 Cu 1 -6.856626879098259e-01 -6.970855826727945e-01 1.14229e-02 1.80080e-02 * 2 -8.870460607068859e-01 -9.159420401391930e-01 2.88960e-02 2.56098e-10 3 2.692268628849495e-01 2.547684417546972e-01 1.44584e-02 5.20815e-02 * ----------------------------------------------------------------------------------------------------- 13 C 1 6.552965786067479e-02 6.552965786492475e-02 4.24996e-12 5.62464e-12 2 -1.974919495123453e-01 -1.974919495128020e-01 4.56690e-13 3.62668e-11 3 -3.055458129479110e-01 -3.055458129466986e-01 1.21242e-12 4.08658e-11 ----------------------------------------------------------------------------------------------------- 14 C 1 1.612642167718734e-02 1.612642167758242e-02 3.95076e-13 2.63258e-11 2 9.153012720793205e-04 9.153012720820339e-04 2.71332e-15 7.10921e-14 3 2.362554483624896e-02 2.362554483670704e-02 4.58085e-13 7.33718e-12 ----------------------------------------------------------------------------------------------------- 15 C 1 1.351374365233204e-01 1.351374365190923e-01 4.22803e-12 3.13592e-11 2 -3.204389257869073e-01 -3.204389257982342e-01 1.13269e-11 5.37366e-11 3 -1.445898949372851e-01 -1.445898949321971e-01 5.08799e-12 8.18819e-08 * ----------------------------------------------------------------------------------------------------- 16 Cu 1 -2.679679820122174e-01 -2.530090217448093e-01 1.49590e-02 1.15649e-10 2 7.542420396476809e-01 7.808435938496647e-01 2.66016e-02 5.66005e-05 * 3 5.162098512039603e-01 4.723355887273550e-01 4.38743e-02 9.84629e-03 * ----------------------------------------------------------------------------------------------------- 17 C 1 -1.861360059505061e-01 -1.861360059421192e-01 8.38696e-12 1.39218e-10 2 1.246135935113790e-01 1.246135935000743e-01 1.13047e-11 7.20845e-11 3 -2.458299363454336e-01 -2.458299363481267e-01 2.69312e-12 1.09306e-10 ----------------------------------------------------------------------------------------------------- 18 Cu 1 -2.734458315135517e-03 -2.734458334111765e-03 1.89762e-11 1.12744e-10 2 -8.890387528385939e-01 -8.890387529394765e-01 1.00883e-10 9.65823e-11 3 2.369805477087460e-01 2.369805477165152e-01 7.76920e-12 7.21675e-11 ----------------------------------------------------------------------------------------------------- 19 Cu 1 6.410739227387261e-01 6.410739226437026e-01 9.50235e-11 5.99304e-10 2 1.504646660325789e-01 1.504646660345645e-01 1.98563e-12 1.20478e-04 * 3 -2.004021573349419e-01 -2.004021571786192e-01 1.56323e-10 5.81738e-10 ----------------------------------------------------------------------------------------------------- 20 C 1 -6.340521210415358e-02 -6.340521210286425e-02 1.28933e-12 7.49448e-11 2 -1.777358595742838e-01 -1.777358595712782e-01 3.00557e-12 5.58001e-12 3 1.853488266660356e-01 1.853488266659573e-01 7.82707e-14 2.40150e-12 ----------------------------------------------------------------------------------------------------- 21 Cu 1 -3.303938192529098e-01 -3.165983396972492e-01 1.37955e-02 6.78986e-02 * 2 4.523988768304025e-01 4.743119528914528e-01 2.19131e-02 8.21082e-08 * 3 1.235660424725347e+00 1.261521869016209e+00 2.58614e-02 4.09686e-02 * ----------------------------------------------------------------------------------------------------- 22 Cu 1 4.959987217761633e-01 4.959987219230980e-01 1.46935e-10 6.24642e-10 2 4.251090974987838e-01 4.251090975544418e-01 5.56580e-11 3.27432e-10 3 4.447047887099713e-01 4.447047887179173e-01 7.94598e-12 8.52264e-11 ----------------------------------------------------------------------------------------------------- 23 Cu 1 1.059575168408495e-01 1.059575168396909e-01 1.15853e-12 9.34611e-12 2 -1.277153131179833e-01 -1.277153131188940e-01 9.10660e-13 3.58660e-11 3 -7.469387728631500e-03 -7.469387728320492e-03 3.11008e-13 2.42357e-11 ----------------------------------------------------------------------------------------------------- 24 C 1 -4.863570429978478e-01 -4.863570429987930e-01 9.45244e-13 4.96243e-11 2 -1.205984893384165e-01 -1.205984893488088e-01 1.03923e-11 1.52904e-11 3 2.132898951064637e-01 2.132898951107475e-01 4.28374e-12 8.35472e-11 ----------------------------------------------------------------------------------------------------- 25 Cu 1 3.068110201749435e-01 3.068110201836599e-01 8.71642e-12 1.21754e-10 2 3.511173843069513e-01 3.511173843921953e-01 8.52440e-11 9.58937e-11 3 -8.002053046702717e-01 -8.002053050049288e-01 3.34657e-10 5.55726e-10 ----------------------------------------------------------------------------------------------------- 26 Cu 1 -3.509667642504716e-01 -3.895794926531434e-01 3.86127e-02 1.25149e-02 * 2 5.749637080524127e-01 5.788197692588174e-01 3.85606e-03 4.58479e-02 * 3 -6.552491528846359e-01 -7.310033482620969e-01 7.57542e-02 1.91878e-08 * ----------------------------------------------------------------------------------------------------- 27 C 1 2.134583256973592e-01 2.134583257000798e-01 2.72066e-12 1.37589e-11 2 -2.386983465139452e-01 -2.386983465355760e-01 2.16308e-11 7.14339e-11 3 5.786465838543892e-01 5.786465838956820e-01 4.12929e-11 9.40281e-11 ----------------------------------------------------------------------------------------------------- 28 C 1 -1.641751947809753e-02 -1.641751947866598e-02 5.68452e-13 2.19747e-11 2 1.522028333644478e-01 1.522028333625256e-01 1.92218e-12 1.10666e-11 3 1.445593712920838e-01 1.445593712924760e-01 3.92131e-13 3.62402e-11 ----------------------------------------------------------------------------------------------------- 29 C 1 5.638963576738594e-01 5.764522606798718e-01 1.25559e-02 1.23228e-02 * 2 -1.127421446259485e+00 -1.133419934436272e+00 5.99849e-03 1.55179e-02 * 3 6.505178671568318e-02 9.170240887327570e-02 2.66506e-02 2.72492e-02 * ----------------------------------------------------------------------------------------------------- 30 Cu 1 -3.826907376257371e-01 -3.826907377310096e-01 1.05272e-10 3.27058e-10 2 1.980014287597004e-01 1.980014287618727e-01 2.17232e-12 3.46746e-11 3 8.383843570199168e-02 8.383843564486043e-02 5.71312e-11 7.09878e-10 ----------------------------------------------------------------------------------------------------- 31 Cu 1 -7.846930191848193e-01 -7.846930191433048e-01 4.15145e-11 3.30913e-10 2 4.576220981621759e-01 4.576220981413304e-01 2.08455e-11 1.24697e-09 3 -6.259832759919244e-01 -6.259832760284775e-01 3.65531e-11 1.56126e-10 ----------------------------------------------------------------------------------------------------- 32 Cu 1 7.774585706608703e-01 7.774585707156493e-01 5.47790e-11 9.17684e-10 2 -6.743671967724046e-01 -6.743671967611186e-01 1.12861e-11 6.54028e-10 3 -1.023595801833503e-01 -1.023595804136044e-01 2.30254e-10 5.08961e-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 = 11, direction = 3: |F_model - F_numer| error = ----------------------- = 1.36890e-01 max{|F_numer|, eps} ===================================================================================================== Grade is based on maximum error across all systems (for a model supporting multiple species): Maximum error = 1.49244e+05 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 1.49244e+05 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.